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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR2967-a21cc422/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. 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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_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: -1354.193783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.193783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.685321 (E_RNA) where: Base-Base interactions energy: -817.550 where: short stacking energy: -415.902 Base-Backbone interact. energy: 1.899 local terms energy: -577.033700 where: bonds (distance) C4'-P energy: -122.731 bonds (distance) P-C4' energy: -150.984 flat angles C4'-P-C4' energy: -134.816 flat angles P-C4'-P energy: -80.182 tors. eta vs tors. theta energy: -88.321 Dist. restrs. and SS energy: 38.492 (S_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: -1160.908452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.908452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.448678 (E_RNA) where: Base-Base interactions energy: -684.821 where: short stacking energy: -340.087 Base-Backbone interact. energy: 0.056 local terms energy: -566.683106 where: bonds (distance) C4'-P energy: -128.357 bonds (distance) P-C4' energy: -136.196 flat angles C4'-P-C4' energy: -137.039 flat angles P-C4'-P energy: -87.588 tors. eta vs tors. theta energy: -77.503 Dist. restrs. and SS energy: 90.540 (S_DIST_RNA) chem. 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: -1203.454530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.454530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.084937 (E_RNA) where: Base-Base interactions energy: -702.698 where: short stacking energy: -350.362 Base-Backbone interact. energy: -1.129 local terms energy: -585.258006 where: bonds (distance) C4'-P energy: -137.448 bonds (distance) P-C4' energy: -153.675 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -72.004 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 85.630 (S_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: -1172.064667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.064667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.047287 (E_RNA) where: Base-Base interactions energy: -697.521 where: short stacking energy: -369.924 Base-Backbone interact. energy: -5.991 local terms energy: -519.534988 where: bonds (distance) C4'-P energy: -133.927 bonds (distance) P-C4' energy: -128.609 flat angles C4'-P-C4' energy: -119.103 flat angles P-C4'-P energy: -62.647 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 50.983 (S_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: -1074.665829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.665829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.816548 (E_RNA) where: Base-Base interactions energy: -654.269 where: short stacking energy: -331.758 Base-Backbone interact. energy: 0.981 local terms energy: -514.529209 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -133.133 flat angles C4'-P-C4' energy: -118.648 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -79.867 Dist. restrs. and SS energy: 93.151 (S_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: -1058.148362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.148362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.481381 (E_RNA) where: Base-Base interactions energy: -650.980 where: short stacking energy: -292.169 Base-Backbone interact. energy: 3.563 local terms energy: -456.064345 where: bonds (distance) C4'-P energy: -117.932 bonds (distance) P-C4' energy: -123.452 flat angles C4'-P-C4' energy: -106.269 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 45.333 (S_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: -968.017117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.017117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.178413 (E_RNA) where: Base-Base interactions energy: -563.631 where: short stacking energy: -254.023 Base-Backbone interact. energy: 0.809 local terms energy: -455.356255 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -130.935 flat angles C4'-P-C4' energy: -107.614 flat angles P-C4'-P energy: -79.050 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 50.161 (S_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: -989.856774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.856774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.395810 (E_RNA) where: Base-Base interactions energy: -626.092 where: short stacking energy: -264.576 Base-Backbone interact. energy: 4.373 local terms energy: -412.677058 where: bonds (distance) C4'-P energy: -105.649 bonds (distance) P-C4' energy: -107.393 flat angles C4'-P-C4' energy: -107.581 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 44.539 (S_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: -883.047047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.047047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.044366 (E_RNA) where: Base-Base interactions energy: -518.775 where: short stacking energy: -237.998 Base-Backbone interact. energy: -0.844 local terms energy: -403.425460 where: bonds (distance) C4'-P energy: -106.886 bonds (distance) P-C4' energy: -114.270 flat angles C4'-P-C4' energy: -93.901 flat angles P-C4'-P energy: -62.796 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 39.997 (S_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: -788.257176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.257176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.863223 (E_RNA) where: Base-Base interactions energy: -455.780 where: short stacking energy: -215.131 Base-Backbone interact. energy: -2.064 local terms energy: -395.019193 where: bonds (distance) C4'-P energy: -96.667 bonds (distance) P-C4' energy: -128.927 flat angles C4'-P-C4' energy: -95.518 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 64.606 (S_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: -1518.141947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.141947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.659525 (E_RNA) where: Base-Base interactions energy: -951.108 where: short stacking energy: -456.025 Base-Backbone interact. energy: -3.157 local terms energy: -590.394350 where: bonds (distance) C4'-P energy: -124.874 bonds (distance) P-C4' energy: -139.550 flat angles C4'-P-C4' energy: -146.789 flat angles P-C4'-P energy: -71.110 tors. eta vs tors. theta energy: -108.072 Dist. restrs. and SS energy: 26.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1500.681253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.681253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.433197 (E_RNA) where: Base-Base interactions energy: -894.159 where: short stacking energy: -433.609 Base-Backbone interact. energy: -3.899 local terms energy: -630.375149 where: bonds (distance) C4'-P energy: -137.990 bonds (distance) P-C4' energy: -152.867 flat angles C4'-P-C4' energy: -142.314 flat angles P-C4'-P energy: -96.904 tors. eta vs tors. theta energy: -100.300 Dist. restrs. and SS energy: 27.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1373.106957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.106957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.945088 (E_RNA) where: Base-Base interactions energy: -837.567 where: short stacking energy: -401.991 Base-Backbone interact. energy: -5.240 local terms energy: -581.138576 where: bonds (distance) C4'-P energy: -140.604 bonds (distance) P-C4' energy: -136.051 flat angles C4'-P-C4' energy: -131.638 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -106.415 Dist. restrs. and SS energy: 50.838 (S_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: 3 Temperature: 1.050000 Total energy: -1301.749610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.749610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.655700 (E_RNA) where: Base-Base interactions energy: -803.277 where: short stacking energy: -355.617 Base-Backbone interact. energy: 1.927 local terms energy: -529.305452 where: bonds (distance) C4'-P energy: -110.187 bonds (distance) P-C4' energy: -127.961 flat angles C4'-P-C4' energy: -125.405 flat angles P-C4'-P energy: -94.466 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 28.906 (S_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: 3 Temperature: 1.100000 Total energy: -1288.363472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.363472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.676920 (E_RNA) where: Base-Base interactions energy: -817.884 where: short stacking energy: -367.720 Base-Backbone interact. energy: -0.446 local terms energy: -529.347049 where: bonds (distance) C4'-P energy: -114.273 bonds (distance) P-C4' energy: -131.003 flat angles C4'-P-C4' energy: -125.427 flat angles P-C4'-P energy: -78.560 tors. eta vs tors. theta energy: -80.084 Dist. restrs. and SS energy: 59.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1189.307106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.307106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.665391 (E_RNA) where: Base-Base interactions energy: -725.760 where: short stacking energy: -341.688 Base-Backbone interact. energy: -5.027 local terms energy: -517.878960 where: bonds (distance) C4'-P energy: -136.137 bonds (distance) P-C4' energy: -125.682 flat angles C4'-P-C4' energy: -120.918 flat angles P-C4'-P energy: -65.478 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: 59.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1105.178812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.178812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.431411 (E_RNA) where: Base-Base interactions energy: -678.728 where: short stacking energy: -269.414 Base-Backbone interact. energy: -1.660 local terms energy: -469.043339 where: bonds (distance) C4'-P energy: -107.005 bonds (distance) P-C4' energy: -147.570 flat angles C4'-P-C4' energy: -104.769 flat angles P-C4'-P energy: -71.181 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 44.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1053.616315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.616315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.506764 (E_RNA) where: Base-Base interactions energy: -652.592 where: short stacking energy: -254.549 Base-Backbone interact. energy: 0.374 local terms energy: -442.288734 where: bonds (distance) C4'-P energy: -105.145 bonds (distance) P-C4' energy: -144.777 flat angles C4'-P-C4' energy: -103.658 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 40.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -950.679996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.679996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.274603 (E_RNA) where: Base-Base interactions energy: -574.313 where: short stacking energy: -285.722 Base-Backbone interact. energy: -0.764 local terms energy: -417.197387 where: bonds (distance) C4'-P energy: -92.337 bonds (distance) P-C4' energy: -109.768 flat angles C4'-P-C4' energy: -120.487 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 41.595 (S_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: -961.428699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.428699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.574105 (E_RNA) where: Base-Base interactions energy: -527.490 where: short stacking energy: -236.048 Base-Backbone interact. energy: 0.019 local terms energy: -474.103234 where: bonds (distance) C4'-P energy: -125.717 bonds (distance) P-C4' energy: -124.600 flat angles C4'-P-C4' energy: -114.439 flat angles P-C4'-P energy: -76.431 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 40.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1714.187679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.187679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.657490 (E_RNA) where: Base-Base interactions energy: -1111.511 where: short stacking energy: -501.232 Base-Backbone interact. energy: -2.565 local terms energy: -629.581445 where: bonds (distance) C4'-P energy: -134.624 bonds (distance) P-C4' energy: -131.487 flat angles C4'-P-C4' energy: -144.895 flat angles P-C4'-P energy: -94.627 tors. eta vs tors. theta energy: -123.949 Dist. restrs. and SS energy: 29.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1563.192612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.192612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.405053 (E_RNA) where: Base-Base interactions energy: -1006.521 where: short stacking energy: -432.546 Base-Backbone interact. energy: -3.242 local terms energy: -577.642413 where: bonds (distance) C4'-P energy: -137.323 bonds (distance) P-C4' energy: -124.844 flat angles C4'-P-C4' energy: -126.616 flat angles P-C4'-P energy: -85.050 tors. eta vs tors. theta energy: -103.810 Dist. restrs. and SS energy: 24.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1533.214776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.214776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.577476 (E_RNA) where: Base-Base interactions energy: -974.490 where: short stacking energy: -461.706 Base-Backbone interact. energy: -0.806 local terms energy: -606.281557 where: bonds (distance) C4'-P energy: -132.293 bonds (distance) P-C4' energy: -137.871 flat angles C4'-P-C4' energy: -138.595 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -123.172 Dist. restrs. and SS energy: 48.363 (S_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: 4 Temperature: 1.050000 Total energy: -1302.759788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.759788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.272129 (E_RNA) where: Base-Base interactions energy: -793.414 where: short stacking energy: -391.569 Base-Backbone interact. energy: -2.318 local terms energy: -540.540109 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -125.825 flat angles C4'-P-C4' energy: -129.162 flat angles P-C4'-P energy: -79.112 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: 33.512 (S_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: 4 Temperature: 1.100000 Total energy: -1359.358642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.358642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.190821 (E_RNA) where: Base-Base interactions energy: -855.131 where: short stacking energy: -405.429 Base-Backbone interact. energy: 3.161 local terms energy: -553.221368 where: bonds (distance) C4'-P energy: -148.721 bonds (distance) P-C4' energy: -116.731 flat angles C4'-P-C4' energy: -120.203 flat angles P-C4'-P energy: -72.384 tors. eta vs tors. theta energy: -95.182 Dist. restrs. and SS energy: 45.832 (S_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: 4 Temperature: 1.150000 Total energy: -1178.366177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.366177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.978897 (E_RNA) where: Base-Base interactions energy: -705.140 where: short stacking energy: -320.060 Base-Backbone interact. energy: 0.086 local terms energy: -505.925402 where: bonds (distance) C4'-P energy: -112.975 bonds (distance) P-C4' energy: -135.308 flat angles C4'-P-C4' energy: -131.681 flat angles P-C4'-P energy: -69.759 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 32.613 (S_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: 4 Temperature: 1.200000 Total energy: -1222.379330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.379330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.759805 (E_RNA) where: Base-Base interactions energy: -786.116 where: short stacking energy: -351.600 Base-Backbone interact. energy: -0.576 local terms energy: -465.067327 where: bonds (distance) C4'-P energy: -118.223 bonds (distance) P-C4' energy: -117.623 flat angles C4'-P-C4' energy: -105.732 flat angles P-C4'-P energy: -68.206 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 29.380 (S_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: 4 Temperature: 1.250000 Total energy: -1099.070887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.070887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.283294 (E_RNA) where: Base-Base interactions energy: -684.792 where: short stacking energy: -301.207 Base-Backbone interact. energy: -1.555 local terms energy: -457.935559 where: bonds (distance) C4'-P energy: -105.436 bonds (distance) P-C4' energy: -127.014 flat angles C4'-P-C4' energy: -109.143 flat angles P-C4'-P energy: -67.518 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 45.212 (S_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: 4 Temperature: 1.300000 Total energy: -1045.570278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.570278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.708347 (E_RNA) where: Base-Base interactions energy: -671.195 where: short stacking energy: -255.830 Base-Backbone interact. energy: -0.572 local terms energy: -400.941100 where: bonds (distance) C4'-P energy: -101.563 bonds (distance) P-C4' energy: -110.848 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 27.138 (S_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: -901.208576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.597608 (E_RNA) where: Base-Base interactions energy: -532.733 where: short stacking energy: -240.376 Base-Backbone interact. energy: -2.451 local terms energy: -407.413358 where: bonds (distance) C4'-P energy: -102.377 bonds (distance) P-C4' energy: -117.759 flat angles C4'-P-C4' energy: -94.877 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 41.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1814.858569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.858569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.072928 (E_RNA) where: Base-Base interactions energy: -1178.425 where: short stacking energy: -539.033 Base-Backbone interact. energy: -1.844 local terms energy: -662.804342 where: bonds (distance) C4'-P energy: -146.903 bonds (distance) P-C4' energy: -140.334 flat angles C4'-P-C4' energy: -144.824 flat angles P-C4'-P energy: -83.450 tors. eta vs tors. theta energy: -147.292 Dist. restrs. and SS energy: 28.214 (S_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: 5 Temperature: 0.950000 Total energy: -1604.657046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.657046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.685288 (E_RNA) where: Base-Base interactions energy: -1020.953 where: short stacking energy: -468.471 Base-Backbone interact. energy: -4.403 local terms energy: -626.329531 where: bonds (distance) C4'-P energy: -137.417 bonds (distance) P-C4' energy: -143.254 flat angles C4'-P-C4' energy: -139.064 flat angles P-C4'-P energy: -89.868 tors. eta vs tors. theta energy: -116.727 Dist. restrs. and SS energy: 47.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1569.405377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.405377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.820558 (E_RNA) where: Base-Base interactions energy: -1016.683 where: short stacking energy: -467.203 Base-Backbone interact. energy: -3.234 local terms energy: -580.903286 where: bonds (distance) C4'-P energy: -128.561 bonds (distance) P-C4' energy: -135.697 flat angles C4'-P-C4' energy: -131.302 flat angles P-C4'-P energy: -72.875 tors. eta vs tors. theta energy: -112.468 Dist. restrs. and SS energy: 31.415 (S_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: 5 Temperature: 1.050000 Total energy: -1384.485312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.485312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.551224 (E_RNA) where: Base-Base interactions energy: -851.106 where: short stacking energy: -382.790 Base-Backbone interact. energy: -3.210 local terms energy: -568.235037 where: bonds (distance) C4'-P energy: -136.683 bonds (distance) P-C4' energy: -130.821 flat angles C4'-P-C4' energy: -137.490 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 38.066 (S_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: 5 Temperature: 1.100000 Total energy: -1327.959379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.959379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.071479 (E_RNA) where: Base-Base interactions energy: -837.681 where: short stacking energy: -375.276 Base-Backbone interact. energy: 0.596 local terms energy: -529.987195 where: bonds (distance) C4'-P energy: -108.730 bonds (distance) P-C4' energy: -122.818 flat angles C4'-P-C4' energy: -136.058 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: 39.112 (S_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: 5 Temperature: 1.150000 Total energy: -1288.558676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.558676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.430710 (E_RNA) where: Base-Base interactions energy: -816.796 where: short stacking energy: -358.960 Base-Backbone interact. energy: 0.508 local terms energy: -501.142368 where: bonds (distance) C4'-P energy: -126.869 bonds (distance) P-C4' energy: -133.252 flat angles C4'-P-C4' energy: -118.728 flat angles P-C4'-P energy: -64.500 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 28.872 (S_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: 5 Temperature: 1.200000 Total energy: -1131.673854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.673854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.776282 (E_RNA) where: Base-Base interactions energy: -690.552 where: short stacking energy: -302.300 Base-Backbone interact. energy: -2.832 local terms energy: -469.392846 where: bonds (distance) C4'-P energy: -130.938 bonds (distance) P-C4' energy: -123.275 flat angles C4'-P-C4' energy: -104.229 flat angles P-C4'-P energy: -51.278 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 31.102 (S_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: 5 Temperature: 1.250000 Total energy: -1121.637082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.637082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.100633 (E_RNA) where: Base-Base interactions energy: -729.936 where: short stacking energy: -280.675 Base-Backbone interact. energy: 4.075 local terms energy: -431.239714 where: bonds (distance) C4'-P energy: -108.644 bonds (distance) P-C4' energy: -111.611 flat angles C4'-P-C4' energy: -103.175 flat angles P-C4'-P energy: -66.423 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 35.464 (S_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: 5 Temperature: 1.300000 Total energy: -1022.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.303627 (E_RNA) where: Base-Base interactions energy: -663.805 where: short stacking energy: -317.594 Base-Backbone interact. energy: -2.288 local terms energy: -401.210297 where: bonds (distance) C4'-P energy: -110.740 bonds (distance) P-C4' energy: -116.986 flat angles C4'-P-C4' energy: -90.580 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 45.135 (S_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: -961.896031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.896031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.361178 (E_RNA) where: Base-Base interactions energy: -556.504 where: short stacking energy: -255.476 Base-Backbone interact. energy: 3.083 local terms energy: -442.940715 where: bonds (distance) C4'-P energy: -115.479 bonds (distance) P-C4' energy: -127.723 flat angles C4'-P-C4' energy: -93.001 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 34.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1820.368061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.368061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.832460 (E_RNA) where: Base-Base interactions energy: -1192.136 where: short stacking energy: -537.364 Base-Backbone interact. energy: -5.399 local terms energy: -653.297596 where: bonds (distance) C4'-P energy: -133.321 bonds (distance) P-C4' energy: -134.542 flat angles C4'-P-C4' energy: -149.867 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -146.374 Dist. restrs. and SS energy: 30.464 (S_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: 6 Temperature: 0.950000 Total energy: -1622.304478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.304478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.308154 (E_RNA) where: Base-Base interactions energy: -1013.463 where: short stacking energy: -479.434 Base-Backbone interact. energy: -1.451 local terms energy: -645.394565 where: bonds (distance) C4'-P energy: -143.265 bonds (distance) P-C4' energy: -134.383 flat angles C4'-P-C4' energy: -134.177 flat angles P-C4'-P energy: -98.290 tors. eta vs tors. theta energy: -135.280 Dist. restrs. and SS energy: 38.004 (S_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: 6 Temperature: 1.000000 Total energy: -1659.085568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.085568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.761469 (E_RNA) where: Base-Base interactions energy: -1074.450 where: short stacking energy: -454.583 Base-Backbone interact. energy: -2.044 local terms energy: -608.267552 where: bonds (distance) C4'-P energy: -122.138 bonds (distance) P-C4' energy: -141.989 flat angles C4'-P-C4' energy: -147.862 flat angles P-C4'-P energy: -77.639 tors. eta vs tors. theta energy: -118.640 Dist. restrs. and SS energy: 25.676 (S_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: 6 Temperature: 1.050000 Total energy: -1477.391907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.391907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.670021 (E_RNA) where: Base-Base interactions energy: -935.654 where: short stacking energy: -414.075 Base-Backbone interact. energy: -0.482 local terms energy: -574.533506 where: bonds (distance) C4'-P energy: -125.963 bonds (distance) P-C4' energy: -124.565 flat angles C4'-P-C4' energy: -136.631 flat angles P-C4'-P energy: -74.423 tors. eta vs tors. theta energy: -112.951 Dist. restrs. and SS energy: 33.278 (S_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: -1477.585766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.585766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.545195 (E_RNA) where: Base-Base interactions energy: -990.746 where: short stacking energy: -402.823 Base-Backbone interact. energy: -1.076 local terms energy: -507.723414 where: bonds (distance) C4'-P energy: -114.633 bonds (distance) P-C4' energy: -97.755 flat angles C4'-P-C4' energy: -131.835 flat angles P-C4'-P energy: -85.250 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: 21.959 (S_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: 6 Temperature: 1.150000 Total energy: -1297.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.194391 (E_RNA) where: Base-Base interactions energy: -805.989 where: short stacking energy: -331.008 Base-Backbone interact. energy: -3.102 local terms energy: -513.103641 where: bonds (distance) C4'-P energy: -133.830 bonds (distance) P-C4' energy: -123.567 flat angles C4'-P-C4' energy: -122.445 flat angles P-C4'-P energy: -64.523 tors. eta vs tors. theta energy: -68.738 Dist. restrs. and SS energy: 25.188 (S_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: 6 Temperature: 1.200000 Total energy: -1212.490904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.490904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.093397 (E_RNA) where: Base-Base interactions energy: -770.675 where: short stacking energy: -344.956 Base-Backbone interact. energy: 4.557 local terms energy: -478.974524 where: bonds (distance) C4'-P energy: -110.033 bonds (distance) P-C4' energy: -121.098 flat angles C4'-P-C4' energy: -111.614 flat angles P-C4'-P energy: -69.706 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 32.602 (S_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: 6 Temperature: 1.250000 Total energy: -1115.011633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.011633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.118803 (E_RNA) where: Base-Base interactions energy: -660.307 where: short stacking energy: -278.705 Base-Backbone interact. energy: -1.169 local terms energy: -476.642597 where: bonds (distance) C4'-P energy: -105.754 bonds (distance) P-C4' energy: -134.855 flat angles C4'-P-C4' energy: -119.704 flat angles P-C4'-P energy: -72.014 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 23.107 (S_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: -1039.893390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.893390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.299252 (E_RNA) where: Base-Base interactions energy: -641.829 where: short stacking energy: -286.347 Base-Backbone interact. energy: -0.861 local terms energy: -435.609058 where: bonds (distance) C4'-P energy: -124.539 bonds (distance) P-C4' energy: -105.126 flat angles C4'-P-C4' energy: -105.574 flat angles P-C4'-P energy: -72.617 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 38.406 (S_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: 6 Temperature: 1.350000 Total energy: -961.848362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.848362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.306298 (E_RNA) where: Base-Base interactions energy: -594.390 where: short stacking energy: -255.040 Base-Backbone interact. energy: 6.756 local terms energy: -412.672751 where: bonds (distance) C4'-P energy: -94.540 bonds (distance) P-C4' energy: -105.320 flat angles C4'-P-C4' energy: -97.853 flat angles P-C4'-P energy: -68.825 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 38.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1850.378866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.378866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.905767 (E_RNA) where: Base-Base interactions energy: -1202.618 where: short stacking energy: -563.317 Base-Backbone interact. energy: -1.360 local terms energy: -676.927259 where: bonds (distance) C4'-P energy: -138.870 bonds (distance) P-C4' energy: -139.539 flat angles C4'-P-C4' energy: -146.094 flat angles P-C4'-P energy: -92.482 tors. eta vs tors. theta energy: -159.943 Dist. restrs. and SS energy: 30.527 (S_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: 7 Temperature: 0.950000 Total energy: -1797.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.291120 (E_RNA) where: Base-Base interactions energy: -1217.389 where: short stacking energy: -529.247 Base-Backbone interact. energy: -0.415 local terms energy: -608.486839 where: bonds (distance) C4'-P energy: -130.218 bonds (distance) P-C4' energy: -138.234 flat angles C4'-P-C4' energy: -125.272 flat angles P-C4'-P energy: -85.453 tors. eta vs tors. theta energy: -129.311 Dist. restrs. and SS energy: 28.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1626.887908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.887908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.817848 (E_RNA) where: Base-Base interactions energy: -1077.990 where: short stacking energy: -500.834 Base-Backbone interact. energy: -2.210 local terms energy: -587.617752 where: bonds (distance) C4'-P energy: -134.045 bonds (distance) P-C4' energy: -116.031 flat angles C4'-P-C4' energy: -115.207 flat angles P-C4'-P energy: -104.378 tors. eta vs tors. theta energy: -117.956 Dist. restrs. and SS energy: 40.930 (S_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: 7 Temperature: 1.050000 Total energy: -1561.919845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.919845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.355775 (E_RNA) where: Base-Base interactions energy: -1000.522 where: short stacking energy: -447.045 Base-Backbone interact. energy: -2.957 local terms energy: -588.876379 where: bonds (distance) C4'-P energy: -121.076 bonds (distance) P-C4' energy: -125.612 flat angles C4'-P-C4' energy: -120.412 flat angles P-C4'-P energy: -90.279 tors. eta vs tors. theta energy: -131.498 Dist. restrs. and SS energy: 30.436 (S_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: 7 Temperature: 1.100000 Total energy: -1527.002595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.002595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.292560 (E_RNA) where: Base-Base interactions energy: -984.529 where: short stacking energy: -420.197 Base-Backbone interact. energy: -3.100 local terms energy: -565.663057 where: bonds (distance) C4'-P energy: -118.097 bonds (distance) P-C4' energy: -131.635 flat angles C4'-P-C4' energy: -139.442 flat angles P-C4'-P energy: -74.426 tors. eta vs tors. theta energy: -102.063 Dist. restrs. and SS energy: 26.290 (S_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: 7 Temperature: 1.150000 Total energy: -1283.842250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.842250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.284107 (E_RNA) where: Base-Base interactions energy: -777.232 where: short stacking energy: -348.916 Base-Backbone interact. energy: -2.587 local terms energy: -534.465988 where: bonds (distance) C4'-P energy: -118.910 bonds (distance) P-C4' energy: -143.341 flat angles C4'-P-C4' energy: -115.742 flat angles P-C4'-P energy: -83.460 tors. eta vs tors. theta energy: -73.013 Dist. restrs. and SS energy: 30.442 (S_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: -1265.368173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.368173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.306550 (E_RNA) where: Base-Base interactions energy: -798.908 where: short stacking energy: -363.889 Base-Backbone interact. energy: 0.579 local terms energy: -506.977509 where: bonds (distance) C4'-P energy: -125.496 bonds (distance) P-C4' energy: -115.302 flat angles C4'-P-C4' energy: -124.344 flat angles P-C4'-P energy: -66.199 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: 39.938 (S_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: -1106.103464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.103464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.150012 (E_RNA) where: Base-Base interactions energy: -694.836 where: short stacking energy: -303.625 Base-Backbone interact. energy: 2.285 local terms energy: -458.598669 where: bonds (distance) C4'-P energy: -113.686 bonds (distance) P-C4' energy: -117.698 flat angles C4'-P-C4' energy: -114.916 flat angles P-C4'-P energy: -65.032 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 45.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1092.454607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.454607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.462321 (E_RNA) where: Base-Base interactions energy: -684.163 where: short stacking energy: -293.164 Base-Backbone interact. energy: -3.205 local terms energy: -430.094185 where: bonds (distance) C4'-P energy: -108.183 bonds (distance) P-C4' energy: -105.029 flat angles C4'-P-C4' energy: -97.355 flat angles P-C4'-P energy: -65.006 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 25.008 (S_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: 7 Temperature: 1.350000 Total energy: -944.572521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.572521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.851339 (E_RNA) where: Base-Base interactions energy: -557.962 where: short stacking energy: -251.617 Base-Backbone interact. energy: -2.688 local terms energy: -412.201746 where: bonds (distance) C4'-P energy: -120.990 bonds (distance) P-C4' energy: -98.092 flat angles C4'-P-C4' energy: -89.011 flat angles P-C4'-P energy: -74.190 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 28.279 (S_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: 8 Temperature: 0.900000 Total energy: -1910.947394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.947394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.355227 (E_RNA) where: Base-Base interactions energy: -1260.000 where: short stacking energy: -552.743 Base-Backbone interact. energy: -3.315 local terms energy: -676.040349 where: bonds (distance) C4'-P energy: -155.762 bonds (distance) P-C4' energy: -129.126 flat angles C4'-P-C4' energy: -147.347 flat angles P-C4'-P energy: -101.523 tors. eta vs tors. theta energy: -142.281 Dist. restrs. and SS energy: 28.408 (S_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: -1816.972367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.972367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.379696 (E_RNA) where: Base-Base interactions energy: -1190.792 where: short stacking energy: -532.609 Base-Backbone interact. energy: -2.238 local terms energy: -642.350189 where: bonds (distance) C4'-P energy: -137.287 bonds (distance) P-C4' energy: -130.934 flat angles C4'-P-C4' energy: -151.813 flat angles P-C4'-P energy: -81.798 tors. eta vs tors. theta energy: -140.518 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1657.181572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.181572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.901654 (E_RNA) where: Base-Base interactions energy: -1072.431 where: short stacking energy: -506.651 Base-Backbone interact. energy: -0.778 local terms energy: -621.691746 where: bonds (distance) C4'-P energy: -117.578 bonds (distance) P-C4' energy: -137.847 flat angles C4'-P-C4' energy: -144.239 flat angles P-C4'-P energy: -92.617 tors. eta vs tors. theta energy: -129.411 Dist. restrs. and SS energy: 37.720 (S_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: 8 Temperature: 1.050000 Total energy: -1591.713599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.713599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.274764 (E_RNA) where: Base-Base interactions energy: -1046.753 where: short stacking energy: -452.957 Base-Backbone interact. energy: -2.463 local terms energy: -579.058464 where: bonds (distance) C4'-P energy: -115.760 bonds (distance) P-C4' energy: -130.012 flat angles C4'-P-C4' energy: -134.029 flat angles P-C4'-P energy: -89.380 tors. eta vs tors. theta energy: -109.878 Dist. restrs. and SS energy: 36.561 (S_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: 8 Temperature: 1.100000 Total energy: -1486.937791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.937791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.517786 (E_RNA) where: Base-Base interactions energy: -965.124 where: short stacking energy: -421.597 Base-Backbone interact. energy: 2.249 local terms energy: -559.642883 where: bonds (distance) C4'-P energy: -140.900 bonds (distance) P-C4' energy: -107.409 flat angles C4'-P-C4' energy: -126.774 flat angles P-C4'-P energy: -76.721 tors. eta vs tors. theta energy: -107.839 Dist. restrs. and SS energy: 35.580 (S_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: 8 Temperature: 1.150000 Total energy: -1329.734073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.734073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.518904 (E_RNA) where: Base-Base interactions energy: -851.171 where: short stacking energy: -375.064 Base-Backbone interact. energy: 2.139 local terms energy: -505.487481 where: bonds (distance) C4'-P energy: -112.860 bonds (distance) P-C4' energy: -131.845 flat angles C4'-P-C4' energy: -132.161 flat angles P-C4'-P energy: -61.402 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 24.785 (S_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: 8 Temperature: 1.200000 Total energy: -1292.499693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.499693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.389257 (E_RNA) where: Base-Base interactions energy: -847.163 where: short stacking energy: -352.051 Base-Backbone interact. energy: 0.186 local terms energy: -482.412378 where: bonds (distance) C4'-P energy: -126.429 bonds (distance) P-C4' energy: -117.660 flat angles C4'-P-C4' energy: -110.672 flat angles P-C4'-P energy: -68.383 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 36.890 (S_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: 8 Temperature: 1.250000 Total energy: -1158.748405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.748405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.616698 (E_RNA) where: Base-Base interactions energy: -695.660 where: short stacking energy: -334.595 Base-Backbone interact. energy: 0.930 local terms energy: -492.886702 where: bonds (distance) C4'-P energy: -105.490 bonds (distance) P-C4' energy: -120.614 flat angles C4'-P-C4' energy: -125.792 flat angles P-C4'-P energy: -73.898 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: 28.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1147.005382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.005382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.090467 (E_RNA) where: Base-Base interactions energy: -723.763 where: short stacking energy: -293.271 Base-Backbone interact. energy: 7.124 local terms energy: -462.451889 where: bonds (distance) C4'-P energy: -103.665 bonds (distance) P-C4' energy: -138.054 flat angles C4'-P-C4' energy: -114.489 flat angles P-C4'-P energy: -58.418 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 32.085 (S_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: 8 Temperature: 1.350000 Total energy: -996.758538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.758538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.265345 (E_RNA) where: Base-Base interactions energy: -636.447 where: short stacking energy: -264.400 Base-Backbone interact. energy: 7.149 local terms energy: -421.967168 where: bonds (distance) C4'-P energy: -122.050 bonds (distance) P-C4' energy: -115.956 flat angles C4'-P-C4' energy: -82.551 flat angles P-C4'-P energy: -61.351 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 54.507 (S_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: 9 Temperature: 0.900000 Total energy: -1905.268566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.268566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.972649 (E_RNA) where: Base-Base interactions energy: -1238.236 where: short stacking energy: -566.174 Base-Backbone interact. energy: -0.683 local terms energy: -692.054426 where: bonds (distance) C4'-P energy: -137.032 bonds (distance) P-C4' energy: -149.268 flat angles C4'-P-C4' energy: -146.378 flat angles P-C4'-P energy: -103.118 tors. eta vs tors. theta energy: -156.258 Dist. restrs. and SS energy: 25.704 (S_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: 9 Temperature: 0.950000 Total energy: -1795.370337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.370337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.537649 (E_RNA) where: Base-Base interactions energy: -1174.471 where: short stacking energy: -521.251 Base-Backbone interact. energy: -0.912 local terms energy: -641.153777 where: bonds (distance) C4'-P energy: -140.066 bonds (distance) P-C4' energy: -128.647 flat angles C4'-P-C4' energy: -136.487 flat angles P-C4'-P energy: -104.690 tors. eta vs tors. theta energy: -131.264 Dist. restrs. and SS energy: 21.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1694.490406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.490406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.103304 (E_RNA) where: Base-Base interactions energy: -1096.164 where: short stacking energy: -490.542 Base-Backbone interact. energy: -1.149 local terms energy: -630.789535 where: bonds (distance) C4'-P energy: -137.136 bonds (distance) P-C4' energy: -123.373 flat angles C4'-P-C4' energy: -150.517 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -137.053 Dist. restrs. and SS energy: 33.613 (S_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: 9 Temperature: 1.050000 Total energy: -1585.202506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.202506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.509893 (E_RNA) where: Base-Base interactions energy: -1033.983 where: short stacking energy: -446.928 Base-Backbone interact. energy: 1.696 local terms energy: -581.223434 where: bonds (distance) C4'-P energy: -144.212 bonds (distance) P-C4' energy: -116.069 flat angles C4'-P-C4' energy: -116.404 flat angles P-C4'-P energy: -101.092 tors. eta vs tors. theta energy: -103.447 Dist. restrs. and SS energy: 28.307 (S_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: 9 Temperature: 1.100000 Total energy: -1507.783239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.783239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.760405 (E_RNA) where: Base-Base interactions energy: -981.571 where: short stacking energy: -427.198 Base-Backbone interact. energy: 5.249 local terms energy: -554.438379 where: bonds (distance) C4'-P energy: -102.225 bonds (distance) P-C4' energy: -135.008 flat angles C4'-P-C4' energy: -123.939 flat angles P-C4'-P energy: -84.575 tors. eta vs tors. theta energy: -108.692 Dist. restrs. and SS energy: 22.977 (S_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: 9 Temperature: 1.150000 Total energy: -1356.034825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.034825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.221450 (E_RNA) where: Base-Base interactions energy: -847.055 where: short stacking energy: -382.785 Base-Backbone interact. energy: 3.481 local terms energy: -541.646815 where: bonds (distance) C4'-P energy: -117.455 bonds (distance) P-C4' energy: -137.025 flat angles C4'-P-C4' energy: -124.624 flat angles P-C4'-P energy: -80.924 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 29.187 (S_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: 9 Temperature: 1.200000 Total energy: -1260.709437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.709437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.422503 (E_RNA) where: Base-Base interactions energy: -777.585 where: short stacking energy: -321.928 Base-Backbone interact. energy: -1.998 local terms energy: -509.838930 where: bonds (distance) C4'-P energy: -119.792 bonds (distance) P-C4' energy: -123.591 flat angles C4'-P-C4' energy: -128.143 flat angles P-C4'-P energy: -76.713 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 28.713 (S_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: 9 Temperature: 1.250000 Total energy: -1170.169265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.169265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.585263 (E_RNA) where: Base-Base interactions energy: -689.397 where: short stacking energy: -311.838 Base-Backbone interact. energy: 1.395 local terms energy: -508.582895 where: bonds (distance) C4'-P energy: -102.452 bonds (distance) P-C4' energy: -130.568 flat angles C4'-P-C4' energy: -121.584 flat angles P-C4'-P energy: -75.243 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: 26.416 (S_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: 9 Temperature: 1.300000 Total energy: -1012.620771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.620771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.031352 (E_RNA) where: Base-Base interactions energy: -648.859 where: short stacking energy: -254.937 Base-Backbone interact. energy: -2.132 local terms energy: -404.041131 where: bonds (distance) C4'-P energy: -91.203 bonds (distance) P-C4' energy: -116.686 flat angles C4'-P-C4' energy: -93.843 flat angles P-C4'-P energy: -71.606 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 42.411 (S_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: 9 Temperature: 1.350000 Total energy: -1113.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.449309 (E_RNA) where: Base-Base interactions energy: -734.013 where: short stacking energy: -312.969 Base-Backbone interact. energy: -1.135 local terms energy: -416.301292 where: bonds (distance) C4'-P energy: -88.398 bonds (distance) P-C4' energy: -108.517 flat angles C4'-P-C4' energy: -109.223 flat angles P-C4'-P energy: -69.637 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 38.044 (S_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: 10 Temperature: 0.900000 Total energy: -1943.283198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.904211 (E_RNA) where: Base-Base interactions energy: -1276.645 where: short stacking energy: -560.798 Base-Backbone interact. energy: -2.237 local terms energy: -688.022193 where: bonds (distance) C4'-P energy: -129.847 bonds (distance) P-C4' energy: -146.859 flat angles C4'-P-C4' energy: -156.613 flat angles P-C4'-P energy: -90.053 tors. eta vs tors. theta energy: -164.650 Dist. restrs. and SS energy: 23.621 (S_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: 10 Temperature: 0.950000 Total energy: -1853.607239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.607239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.295598 (E_RNA) where: Base-Base interactions energy: -1201.790 where: short stacking energy: -518.947 Base-Backbone interact. energy: 0.911 local terms energy: -668.416057 where: bonds (distance) C4'-P energy: -148.814 bonds (distance) P-C4' energy: -138.419 flat angles C4'-P-C4' energy: -142.531 flat angles P-C4'-P energy: -101.918 tors. eta vs tors. theta energy: -136.734 Dist. restrs. and SS energy: 15.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1722.926522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.926522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.898074 (E_RNA) where: Base-Base interactions energy: -1121.781 where: short stacking energy: -502.141 Base-Backbone interact. energy: -4.270 local terms energy: -628.846811 where: bonds (distance) C4'-P energy: -137.088 bonds (distance) P-C4' energy: -141.116 flat angles C4'-P-C4' energy: -140.120 flat angles P-C4'-P energy: -77.981 tors. eta vs tors. theta energy: -132.542 Dist. restrs. and SS energy: 31.972 (S_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: 10 Temperature: 1.050000 Total energy: -1562.924352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.924352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.582753 (E_RNA) where: Base-Base interactions energy: -993.421 where: short stacking energy: -448.218 Base-Backbone interact. energy: -1.727 local terms energy: -593.435630 where: bonds (distance) C4'-P energy: -134.547 bonds (distance) P-C4' energy: -141.529 flat angles C4'-P-C4' energy: -137.773 flat angles P-C4'-P energy: -68.046 tors. eta vs tors. theta energy: -111.540 Dist. restrs. and SS energy: 25.658 (S_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: 10 Temperature: 1.100000 Total energy: -1546.109899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.109899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.787483 (E_RNA) where: Base-Base interactions energy: -1016.717 where: short stacking energy: -439.399 Base-Backbone interact. energy: -2.084 local terms energy: -543.986010 where: bonds (distance) C4'-P energy: -123.544 bonds (distance) P-C4' energy: -113.407 flat angles C4'-P-C4' energy: -134.292 flat angles P-C4'-P energy: -74.651 tors. eta vs tors. theta energy: -98.092 Dist. restrs. and SS energy: 16.678 (S_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: 10 Temperature: 1.150000 Total energy: -1398.712477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.712477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.433065 (E_RNA) where: Base-Base interactions energy: -889.769 where: short stacking energy: -421.182 Base-Backbone interact. energy: -1.204 local terms energy: -544.459689 where: bonds (distance) C4'-P energy: -125.861 bonds (distance) P-C4' energy: -132.146 flat angles C4'-P-C4' energy: -107.400 flat angles P-C4'-P energy: -82.047 tors. eta vs tors. theta energy: -97.006 Dist. restrs. and SS energy: 36.721 (S_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: 10 Temperature: 1.200000 Total energy: -1325.039351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.039351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.446685 (E_RNA) where: Base-Base interactions energy: -824.504 where: short stacking energy: -372.468 Base-Backbone interact. energy: -0.616 local terms energy: -522.326264 where: bonds (distance) C4'-P energy: -126.952 bonds (distance) P-C4' energy: -123.083 flat angles C4'-P-C4' energy: -123.549 flat angles P-C4'-P energy: -70.827 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: 22.407 (S_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: 10 Temperature: 1.250000 Total energy: -1211.497458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.497458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.523166 (E_RNA) where: Base-Base interactions energy: -752.458 where: short stacking energy: -329.885 Base-Backbone interact. energy: 1.889 local terms energy: -482.954316 where: bonds (distance) C4'-P energy: -132.289 bonds (distance) P-C4' energy: -109.970 flat angles C4'-P-C4' energy: -102.488 flat angles P-C4'-P energy: -63.967 tors. eta vs tors. theta energy: -74.240 Dist. restrs. and SS energy: 22.026 (S_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: 10 Temperature: 1.300000 Total energy: -1140.700728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.700728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.369100 (E_RNA) where: Base-Base interactions energy: -733.664 where: short stacking energy: -316.055 Base-Backbone interact. energy: -2.926 local terms energy: -432.779094 where: bonds (distance) C4'-P energy: -113.916 bonds (distance) P-C4' energy: -105.667 flat angles C4'-P-C4' energy: -111.329 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 28.668 (S_DIST_RNA) chem. 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: -1040.486719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.486719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.950099 (E_RNA) where: Base-Base interactions energy: -660.990 where: short stacking energy: -249.786 Base-Backbone interact. energy: -3.760 local terms energy: -409.200761 where: bonds (distance) C4'-P energy: -135.082 bonds (distance) P-C4' energy: -109.239 flat angles C4'-P-C4' energy: -98.186 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 33.463 (S_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: 11 Temperature: 0.900000 Total energy: -1956.344215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.344215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.336437 (E_RNA) where: Base-Base interactions energy: -1283.601 where: short stacking energy: -580.821 Base-Backbone interact. energy: -3.094 local terms energy: -694.642040 where: bonds (distance) C4'-P energy: -146.165 bonds (distance) P-C4' energy: -138.936 flat angles C4'-P-C4' energy: -153.159 flat angles P-C4'-P energy: -87.825 tors. eta vs tors. theta energy: -168.556 Dist. restrs. and SS energy: 24.992 (S_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: 11 Temperature: 0.950000 Total energy: -1913.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.380025 (E_RNA) where: Base-Base interactions energy: -1258.082 where: short stacking energy: -551.314 Base-Backbone interact. energy: -0.849 local terms energy: -674.449282 where: bonds (distance) C4'-P energy: -139.090 bonds (distance) P-C4' energy: -137.489 flat angles C4'-P-C4' energy: -146.129 flat angles P-C4'-P energy: -96.882 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 20.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1770.373779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.373779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.941617 (E_RNA) where: Base-Base interactions energy: -1153.921 where: short stacking energy: -531.738 Base-Backbone interact. energy: -1.803 local terms energy: -644.216935 where: bonds (distance) C4'-P energy: -131.794 bonds (distance) P-C4' energy: -122.393 flat angles C4'-P-C4' energy: -152.368 flat angles P-C4'-P energy: -96.058 tors. eta vs tors. theta energy: -141.605 Dist. restrs. and SS energy: 29.568 (S_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: 11 Temperature: 1.050000 Total energy: -1594.940689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.940689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.464192 (E_RNA) where: Base-Base interactions energy: -1057.927 where: short stacking energy: -457.897 Base-Backbone interact. energy: -3.836 local terms energy: -560.701687 where: bonds (distance) C4'-P energy: -112.350 bonds (distance) P-C4' energy: -118.494 flat angles C4'-P-C4' energy: -134.773 flat angles P-C4'-P energy: -90.832 tors. eta vs tors. theta energy: -104.254 Dist. restrs. and SS energy: 27.524 (S_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: 11 Temperature: 1.100000 Total energy: -1541.470669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.470669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.670391 (E_RNA) where: Base-Base interactions energy: -990.514 where: short stacking energy: -428.800 Base-Backbone interact. energy: -1.173 local terms energy: -572.983210 where: bonds (distance) C4'-P energy: -127.973 bonds (distance) P-C4' energy: -139.508 flat angles C4'-P-C4' energy: -131.762 flat angles P-C4'-P energy: -77.011 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 23.200 (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: 11 Temperature: 1.150000 Total energy: -1429.168526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.168526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.510702 (E_RNA) where: Base-Base interactions energy: -894.182 where: short stacking energy: -409.797 Base-Backbone interact. energy: 3.205 local terms energy: -567.533148 where: bonds (distance) C4'-P energy: -125.835 bonds (distance) P-C4' energy: -126.728 flat angles C4'-P-C4' energy: -122.414 flat angles P-C4'-P energy: -86.073 tors. eta vs tors. theta energy: -106.483 Dist. restrs. and SS energy: 29.342 (S_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: 11 Temperature: 1.200000 Total energy: -1340.901400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.901400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.519014 (E_RNA) where: Base-Base interactions energy: -851.557 where: short stacking energy: -394.039 Base-Backbone interact. energy: -2.980 local terms energy: -510.981762 where: bonds (distance) C4'-P energy: -124.858 bonds (distance) P-C4' energy: -116.070 flat angles C4'-P-C4' energy: -117.290 flat angles P-C4'-P energy: -62.222 tors. eta vs tors. theta energy: -90.541 Dist. restrs. and SS energy: 24.618 (S_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: 11 Temperature: 1.250000 Total energy: -1172.197014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.197014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.155070 (E_RNA) where: Base-Base interactions energy: -741.629 where: short stacking energy: -332.160 Base-Backbone interact. energy: -3.268 local terms energy: -454.258714 where: bonds (distance) C4'-P energy: -110.575 bonds (distance) P-C4' energy: -117.953 flat angles C4'-P-C4' energy: -123.878 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 26.958 (S_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: 11 Temperature: 1.300000 Total energy: -1163.687885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.687885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.107778 (E_RNA) where: Base-Base interactions energy: -758.846 where: short stacking energy: -319.478 Base-Backbone interact. energy: -0.299 local terms energy: -422.962179 where: bonds (distance) C4'-P energy: -113.448 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -87.263 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 18.420 (S_DIST_RNA) chem. 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: -1001.259088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.259088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.387280 (E_RNA) where: Base-Base interactions energy: -631.440 where: short stacking energy: -269.373 Base-Backbone interact. energy: 2.165 local terms energy: -409.112016 where: bonds (distance) C4'-P energy: -89.755 bonds (distance) P-C4' energy: -117.900 flat angles C4'-P-C4' energy: -104.701 flat angles P-C4'-P energy: -64.346 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 37.128 (S_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: 12 Temperature: 0.900000 Total energy: -1999.393733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.393733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.804920 (E_RNA) where: Base-Base interactions energy: -1332.179 where: short stacking energy: -602.314 Base-Backbone interact. energy: -1.934 local terms energy: -691.692224 where: bonds (distance) C4'-P energy: -125.371 bonds (distance) P-C4' energy: -130.254 flat angles C4'-P-C4' energy: -146.351 flat angles P-C4'-P energy: -106.903 tors. eta vs tors. theta energy: -182.813 Dist. restrs. and SS energy: 26.411 (S_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: 12 Temperature: 0.950000 Total energy: -1945.728631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.728631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.039153 (E_RNA) where: Base-Base interactions energy: -1272.366 where: short stacking energy: -560.807 Base-Backbone interact. energy: -1.883 local terms energy: -686.790646 where: bonds (distance) C4'-P energy: -131.244 bonds (distance) P-C4' energy: -146.522 flat angles C4'-P-C4' energy: -155.417 flat angles P-C4'-P energy: -98.446 tors. eta vs tors. theta energy: -155.161 Dist. restrs. and SS energy: 15.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1792.292905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.292905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.637986 (E_RNA) where: Base-Base interactions energy: -1142.193 where: short stacking energy: -524.921 Base-Backbone interact. energy: -0.846 local terms energy: -670.598645 where: bonds (distance) C4'-P energy: -138.905 bonds (distance) P-C4' energy: -139.373 flat angles C4'-P-C4' energy: -149.392 flat angles P-C4'-P energy: -95.251 tors. eta vs tors. theta energy: -147.677 Dist. restrs. and SS energy: 21.345 (S_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: 12 Temperature: 1.050000 Total energy: -1622.125780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.125780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.452070 (E_RNA) where: Base-Base interactions energy: -1077.348 where: short stacking energy: -459.063 Base-Backbone interact. energy: -2.421 local terms energy: -568.682598 where: bonds (distance) C4'-P energy: -126.147 bonds (distance) P-C4' energy: -135.740 flat angles C4'-P-C4' energy: -141.917 flat angles P-C4'-P energy: -73.820 tors. eta vs tors. theta energy: -91.060 Dist. restrs. and SS energy: 26.326 (S_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: 12 Temperature: 1.100000 Total energy: -1587.543316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.543316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.106723 (E_RNA) where: Base-Base interactions energy: -1036.086 where: short stacking energy: -464.984 Base-Backbone interact. energy: -1.450 local terms energy: -563.570890 where: bonds (distance) C4'-P energy: -131.449 bonds (distance) P-C4' energy: -123.075 flat angles C4'-P-C4' energy: -125.093 flat angles P-C4'-P energy: -79.607 tors. eta vs tors. theta energy: -104.348 Dist. restrs. and SS energy: 13.563 (S_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: 12 Temperature: 1.150000 Total energy: -1510.333333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.333333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.512359 (E_RNA) where: Base-Base interactions energy: -971.776 where: short stacking energy: -410.131 Base-Backbone interact. energy: -1.309 local terms energy: -559.427969 where: bonds (distance) C4'-P energy: -127.776 bonds (distance) P-C4' energy: -109.500 flat angles C4'-P-C4' energy: -135.362 flat angles P-C4'-P energy: -74.913 tors. eta vs tors. theta energy: -111.877 Dist. restrs. and SS energy: 22.179 (S_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: 12 Temperature: 1.200000 Total energy: -1331.658400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.658400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.438426 (E_RNA) where: Base-Base interactions energy: -845.635 where: short stacking energy: -357.675 Base-Backbone interact. energy: -0.796 local terms energy: -501.007940 where: bonds (distance) C4'-P energy: -112.414 bonds (distance) P-C4' energy: -130.884 flat angles C4'-P-C4' energy: -125.095 flat angles P-C4'-P energy: -65.712 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: 15.780 (S_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: 12 Temperature: 1.250000 Total energy: -1206.942702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.942702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.025912 (E_RNA) where: Base-Base interactions energy: -746.785 where: short stacking energy: -339.616 Base-Backbone interact. energy: -0.237 local terms energy: -484.004006 where: bonds (distance) C4'-P energy: -110.424 bonds (distance) P-C4' energy: -111.565 flat angles C4'-P-C4' energy: -115.863 flat angles P-C4'-P energy: -75.327 tors. eta vs tors. theta energy: -70.826 Dist. restrs. and SS energy: 24.083 (S_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: 12 Temperature: 1.300000 Total energy: -1176.711100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.711100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.127478 (E_RNA) where: Base-Base interactions energy: -721.373 where: short stacking energy: -311.416 Base-Backbone interact. energy: 0.160 local terms energy: -486.913857 where: bonds (distance) C4'-P energy: -119.737 bonds (distance) P-C4' energy: -135.649 flat angles C4'-P-C4' energy: -106.329 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 31.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1068.004478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.004478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.961653 (E_RNA) where: Base-Base interactions energy: -670.626 where: short stacking energy: -269.170 Base-Backbone interact. energy: 4.555 local terms energy: -413.889963 where: bonds (distance) C4'-P energy: -102.953 bonds (distance) P-C4' energy: -126.794 flat angles C4'-P-C4' energy: -89.013 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 11.957 (S_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: 13 Temperature: 0.900000 Total energy: -2012.712477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.712477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.786801 (E_RNA) where: Base-Base interactions energy: -1320.735 where: short stacking energy: -579.694 Base-Backbone interact. energy: -1.155 local terms energy: -716.896739 where: bonds (distance) C4'-P energy: -142.526 bonds (distance) P-C4' energy: -138.458 flat angles C4'-P-C4' energy: -151.025 flat angles P-C4'-P energy: -100.338 tors. eta vs tors. theta energy: -184.549 Dist. restrs. and SS energy: 26.074 (S_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: 13 Temperature: 0.950000 Total energy: -1957.239019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.239019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.631207 (E_RNA) where: Base-Base interactions energy: -1280.111 where: short stacking energy: -561.391 Base-Backbone interact. energy: -2.892 local terms energy: -693.628060 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -140.847 flat angles C4'-P-C4' energy: -147.355 flat angles P-C4'-P energy: -104.305 tors. eta vs tors. theta energy: -174.187 Dist. restrs. and SS energy: 19.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1785.758936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.758936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.758711 (E_RNA) where: Base-Base interactions energy: -1152.646 where: short stacking energy: -526.522 Base-Backbone interact. energy: 2.353 local terms energy: -662.465246 where: bonds (distance) C4'-P energy: -135.162 bonds (distance) P-C4' energy: -144.602 flat angles C4'-P-C4' energy: -142.966 flat angles P-C4'-P energy: -94.856 tors. eta vs tors. theta energy: -144.879 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1629.882161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.882161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.673298 (E_RNA) where: Base-Base interactions energy: -1069.620 where: short stacking energy: -441.478 Base-Backbone interact. energy: -2.870 local terms energy: -575.183694 where: bonds (distance) C4'-P energy: -126.595 bonds (distance) P-C4' energy: -137.965 flat angles C4'-P-C4' energy: -136.195 flat angles P-C4'-P energy: -73.216 tors. eta vs tors. theta energy: -101.213 Dist. restrs. and SS energy: 17.791 (S_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: -1656.758846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.758846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.441882 (E_RNA) where: Base-Base interactions energy: -1064.759 where: short stacking energy: -446.404 Base-Backbone interact. energy: -2.305 local terms energy: -598.377371 where: bonds (distance) C4'-P energy: -120.485 bonds (distance) P-C4' energy: -141.115 flat angles C4'-P-C4' energy: -135.021 flat angles P-C4'-P energy: -81.080 tors. eta vs tors. theta energy: -120.675 Dist. restrs. and SS energy: 8.683 (S_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: 13 Temperature: 1.150000 Total energy: -1496.684628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.684628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.644265 (E_RNA) where: Base-Base interactions energy: -958.302 where: short stacking energy: -420.052 Base-Backbone interact. energy: 0.974 local terms energy: -562.315766 where: bonds (distance) C4'-P energy: -132.606 bonds (distance) P-C4' energy: -126.321 flat angles C4'-P-C4' energy: -108.908 flat angles P-C4'-P energy: -80.832 tors. eta vs tors. theta energy: -113.648 Dist. restrs. and SS energy: 22.960 (S_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: 13 Temperature: 1.200000 Total energy: -1364.902260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.902260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.335542 (E_RNA) where: Base-Base interactions energy: -885.986 where: short stacking energy: -373.496 Base-Backbone interact. energy: 4.848 local terms energy: -500.196839 where: bonds (distance) C4'-P energy: -111.691 bonds (distance) P-C4' energy: -94.697 flat angles C4'-P-C4' energy: -128.741 flat angles P-C4'-P energy: -73.266 tors. eta vs tors. theta energy: -91.803 Dist. restrs. and SS energy: 16.433 (S_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: 13 Temperature: 1.250000 Total energy: -1244.520758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.520758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.749321 (E_RNA) where: Base-Base interactions energy: -759.021 where: short stacking energy: -339.071 Base-Backbone interact. energy: 0.318 local terms energy: -509.046939 where: bonds (distance) C4'-P energy: -123.412 bonds (distance) P-C4' energy: -135.978 flat angles C4'-P-C4' energy: -114.128 flat angles P-C4'-P energy: -61.239 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: 23.229 (S_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: 13 Temperature: 1.300000 Total energy: -1176.758104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.758104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.380389 (E_RNA) where: Base-Base interactions energy: -754.417 where: short stacking energy: -315.432 Base-Backbone interact. energy: 1.021 local terms energy: -449.984108 where: bonds (distance) C4'-P energy: -105.209 bonds (distance) P-C4' energy: -123.950 flat angles C4'-P-C4' energy: -110.426 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 26.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1112.070453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.070453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.869142 (E_RNA) where: Base-Base interactions energy: -708.413 where: short stacking energy: -308.919 Base-Backbone interact. energy: 3.569 local terms energy: -428.024612 where: bonds (distance) C4'-P energy: -105.757 bonds (distance) P-C4' energy: -108.630 flat angles C4'-P-C4' energy: -123.019 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 20.799 (S_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: 14 Temperature: 0.900000 Total energy: -2043.916689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.916689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.140808 (E_RNA) where: Base-Base interactions energy: -1359.784 where: short stacking energy: -613.822 Base-Backbone interact. energy: -1.431 local terms energy: -708.925552 where: bonds (distance) C4'-P energy: -130.079 bonds (distance) P-C4' energy: -145.403 flat angles C4'-P-C4' energy: -148.974 flat angles P-C4'-P energy: -111.837 tors. eta vs tors. theta energy: -172.632 Dist. restrs. and SS energy: 26.224 (S_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: 14 Temperature: 0.950000 Total energy: -1978.606860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.606860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.325976 (E_RNA) where: Base-Base interactions energy: -1301.722 where: short stacking energy: -584.929 Base-Backbone interact. energy: -5.891 local terms energy: -685.712746 where: bonds (distance) C4'-P energy: -137.127 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -139.299 flat angles P-C4'-P energy: -102.330 tors. eta vs tors. theta energy: -175.596 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. 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: -1797.750119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.750119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.093997 (E_RNA) where: Base-Base interactions energy: -1198.228 where: short stacking energy: -529.176 Base-Backbone interact. energy: -1.365 local terms energy: -621.501255 where: bonds (distance) C4'-P energy: -126.791 bonds (distance) P-C4' energy: -115.761 flat angles C4'-P-C4' energy: -135.977 flat angles P-C4'-P energy: -91.331 tors. eta vs tors. theta energy: -151.642 Dist. restrs. and SS energy: 23.344 (S_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: 14 Temperature: 1.050000 Total energy: -1680.681983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.681983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.035428 (E_RNA) where: Base-Base interactions energy: -1109.632 where: short stacking energy: -455.869 Base-Backbone interact. energy: 0.514 local terms energy: -595.917883 where: bonds (distance) C4'-P energy: -135.066 bonds (distance) P-C4' energy: -110.017 flat angles C4'-P-C4' energy: -137.355 flat angles P-C4'-P energy: -94.073 tors. eta vs tors. theta energy: -119.407 Dist. restrs. and SS energy: 24.353 (S_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: 14 Temperature: 1.100000 Total energy: -1617.789786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.789786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.207855 (E_RNA) where: Base-Base interactions energy: -1025.095 where: short stacking energy: -448.127 Base-Backbone interact. energy: 0.763 local terms energy: -606.875385 where: bonds (distance) C4'-P energy: -134.634 bonds (distance) P-C4' energy: -131.751 flat angles C4'-P-C4' energy: -123.006 flat angles P-C4'-P energy: -87.317 tors. eta vs tors. theta energy: -130.168 Dist. restrs. and SS energy: 13.418 (S_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: 14 Temperature: 1.150000 Total energy: -1556.845630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.845630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.919614 (E_RNA) where: Base-Base interactions energy: -1007.089 where: short stacking energy: -456.546 Base-Backbone interact. energy: -1.487 local terms energy: -574.343729 where: bonds (distance) C4'-P energy: -111.481 bonds (distance) P-C4' energy: -122.677 flat angles C4'-P-C4' energy: -136.081 flat angles P-C4'-P energy: -94.166 tors. eta vs tors. theta energy: -109.938 Dist. restrs. and SS energy: 26.074 (S_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: 14 Temperature: 1.200000 Total energy: -1402.023800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.023800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.221153 (E_RNA) where: Base-Base interactions energy: -877.417 where: short stacking energy: -418.372 Base-Backbone interact. energy: 4.723 local terms energy: -549.527432 where: bonds (distance) C4'-P energy: -119.270 bonds (distance) P-C4' energy: -118.607 flat angles C4'-P-C4' energy: -113.801 flat angles P-C4'-P energy: -83.590 tors. eta vs tors. theta energy: -114.258 Dist. restrs. and SS energy: 20.197 (S_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: 14 Temperature: 1.250000 Total energy: -1237.536975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.536975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.327825 (E_RNA) where: Base-Base interactions energy: -781.560 where: short stacking energy: -344.551 Base-Backbone interact. energy: 0.333 local terms energy: -482.100522 where: bonds (distance) C4'-P energy: -119.822 bonds (distance) P-C4' energy: -110.909 flat angles C4'-P-C4' energy: -107.101 flat angles P-C4'-P energy: -76.563 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: 25.791 (S_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: 14 Temperature: 1.300000 Total energy: -1210.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.339846 (E_RNA) where: Base-Base interactions energy: -781.905 where: short stacking energy: -335.771 Base-Backbone interact. energy: -2.546 local terms energy: -452.888950 where: bonds (distance) C4'-P energy: -100.654 bonds (distance) P-C4' energy: -110.401 flat angles C4'-P-C4' energy: -117.605 flat angles P-C4'-P energy: -66.254 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 26.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1090.707951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.707951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.984389 (E_RNA) where: Base-Base interactions energy: -708.654 where: short stacking energy: -292.488 Base-Backbone interact. energy: 0.145 local terms energy: -410.475722 where: bonds (distance) C4'-P energy: -103.262 bonds (distance) P-C4' energy: -114.675 flat angles C4'-P-C4' energy: -100.523 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 28.276 (S_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: 15 Temperature: 0.900000 Total energy: -2053.960793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.960793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.259859 (E_RNA) where: Base-Base interactions energy: -1389.111 where: short stacking energy: -630.308 Base-Backbone interact. energy: -3.161 local terms energy: -687.987277 where: bonds (distance) C4'-P energy: -144.535 bonds (distance) P-C4' energy: -126.227 flat angles C4'-P-C4' energy: -140.124 flat angles P-C4'-P energy: -94.810 tors. eta vs tors. theta energy: -182.290 Dist. restrs. and SS energy: 26.299 (S_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: 15 Temperature: 0.950000 Total energy: -1964.621191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.621191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.963104 (E_RNA) where: Base-Base interactions energy: -1308.269 where: short stacking energy: -602.462 Base-Backbone interact. energy: -2.571 local terms energy: -671.123219 where: bonds (distance) C4'-P energy: -126.412 bonds (distance) P-C4' energy: -136.817 flat angles C4'-P-C4' energy: -147.737 flat angles P-C4'-P energy: -86.016 tors. eta vs tors. theta energy: -174.141 Dist. restrs. and SS energy: 17.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1863.938425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.938425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.887318 (E_RNA) where: Base-Base interactions energy: -1218.495 where: short stacking energy: -562.169 Base-Backbone interact. energy: -4.406 local terms energy: -665.986674 where: bonds (distance) C4'-P energy: -138.791 bonds (distance) P-C4' energy: -126.726 flat angles C4'-P-C4' energy: -149.099 flat angles P-C4'-P energy: -94.050 tors. eta vs tors. theta energy: -157.321 Dist. restrs. and SS energy: 24.949 (S_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: -1734.678695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.678695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.791856 (E_RNA) where: Base-Base interactions energy: -1144.345 where: short stacking energy: -486.132 Base-Backbone interact. energy: -2.185 local terms energy: -608.261472 where: bonds (distance) C4'-P energy: -136.634 bonds (distance) P-C4' energy: -138.406 flat angles C4'-P-C4' energy: -130.627 flat angles P-C4'-P energy: -88.699 tors. eta vs tors. theta energy: -113.895 Dist. restrs. and SS energy: 20.113 (S_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: 15 Temperature: 1.100000 Total energy: -1691.153609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.153609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.454258 (E_RNA) where: Base-Base interactions energy: -1106.623 where: short stacking energy: -475.582 Base-Backbone interact. energy: -0.031 local terms energy: -599.800182 where: bonds (distance) C4'-P energy: -120.995 bonds (distance) P-C4' energy: -126.026 flat angles C4'-P-C4' energy: -140.904 flat angles P-C4'-P energy: -76.409 tors. eta vs tors. theta energy: -135.466 Dist. restrs. and SS energy: 15.301 (S_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: 15 Temperature: 1.150000 Total energy: -1578.391668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.391668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.679431 (E_RNA) where: Base-Base interactions energy: -1029.093 where: short stacking energy: -453.924 Base-Backbone interact. energy: 2.041 local terms energy: -582.626836 where: bonds (distance) C4'-P energy: -115.370 bonds (distance) P-C4' energy: -119.810 flat angles C4'-P-C4' energy: -133.141 flat angles P-C4'-P energy: -86.973 tors. eta vs tors. theta energy: -127.333 Dist. restrs. and SS energy: 31.288 (S_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: 15 Temperature: 1.200000 Total energy: -1437.634918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.634918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.389114 (E_RNA) where: Base-Base interactions energy: -961.696 where: short stacking energy: -430.789 Base-Backbone interact. energy: 0.781 local terms energy: -496.473897 where: bonds (distance) C4'-P energy: -88.212 bonds (distance) P-C4' energy: -126.317 flat angles C4'-P-C4' energy: -105.668 flat angles P-C4'-P energy: -72.905 tors. eta vs tors. theta energy: -103.371 Dist. restrs. and SS energy: 19.754 (S_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: 15 Temperature: 1.250000 Total energy: -1332.778368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.778368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.048628 (E_RNA) where: Base-Base interactions energy: -875.221 where: short stacking energy: -395.240 Base-Backbone interact. energy: 7.887 local terms energy: -486.714411 where: bonds (distance) C4'-P energy: -121.404 bonds (distance) P-C4' energy: -107.328 flat angles C4'-P-C4' energy: -103.660 flat angles P-C4'-P energy: -66.232 tors. eta vs tors. theta energy: -88.090 Dist. restrs. and SS energy: 21.270 (S_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: 15 Temperature: 1.300000 Total energy: -1206.898683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.898683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.817957 (E_RNA) where: Base-Base interactions energy: -774.265 where: short stacking energy: -308.551 Base-Backbone interact. energy: 0.275 local terms energy: -446.827834 where: bonds (distance) C4'-P energy: -97.217 bonds (distance) P-C4' energy: -128.158 flat angles C4'-P-C4' energy: -85.922 flat angles P-C4'-P energy: -81.708 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 13.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1097.950148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.950148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.121144 (E_RNA) where: Base-Base interactions energy: -676.965 where: short stacking energy: -279.899 Base-Backbone interact. energy: 3.675 local terms energy: -441.831473 where: bonds (distance) C4'-P energy: -125.020 bonds (distance) P-C4' energy: -112.169 flat angles C4'-P-C4' energy: -107.068 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 17.171 (S_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: 16 Temperature: 0.900000 Total energy: -2066.188430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.188430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.366323 (E_RNA) where: Base-Base interactions energy: -1385.890 where: short stacking energy: -604.691 Base-Backbone interact. energy: -0.001 local terms energy: -703.474682 where: bonds (distance) C4'-P energy: -135.399 bonds (distance) P-C4' energy: -143.231 flat angles C4'-P-C4' energy: -148.222 flat angles P-C4'-P energy: -92.429 tors. eta vs tors. theta energy: -184.193 Dist. restrs. and SS energy: 23.178 (S_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: 16 Temperature: 0.950000 Total energy: -1985.659304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.188308 (E_RNA) where: Base-Base interactions energy: -1308.724 where: short stacking energy: -591.394 Base-Backbone interact. energy: 1.389 local terms energy: -693.853928 where: bonds (distance) C4'-P energy: -143.399 bonds (distance) P-C4' energy: -139.562 flat angles C4'-P-C4' energy: -147.159 flat angles P-C4'-P energy: -89.214 tors. eta vs tors. theta energy: -174.520 Dist. restrs. and SS energy: 15.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1849.560930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.560930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.623842 (E_RNA) where: Base-Base interactions energy: -1239.441 where: short stacking energy: -537.124 Base-Backbone interact. energy: -1.913 local terms energy: -633.269191 where: bonds (distance) C4'-P energy: -134.432 bonds (distance) P-C4' energy: -122.495 flat angles C4'-P-C4' energy: -139.817 flat angles P-C4'-P energy: -89.417 tors. eta vs tors. theta energy: -147.109 Dist. restrs. and SS energy: 25.063 (S_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: -1680.059718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.059718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.731386 (E_RNA) where: Base-Base interactions energy: -1096.788 where: short stacking energy: -445.498 Base-Backbone interact. energy: -4.050 local terms energy: -603.893615 where: bonds (distance) C4'-P energy: -124.309 bonds (distance) P-C4' energy: -140.768 flat angles C4'-P-C4' energy: -142.745 flat angles P-C4'-P energy: -75.897 tors. eta vs tors. theta energy: -120.174 Dist. restrs. and SS energy: 24.672 (S_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: 16 Temperature: 1.100000 Total energy: -1729.738316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.738316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.883044 (E_RNA) where: Base-Base interactions energy: -1135.622 where: short stacking energy: -470.432 Base-Backbone interact. energy: 3.051 local terms energy: -607.312100 where: bonds (distance) C4'-P energy: -104.328 bonds (distance) P-C4' energy: -140.441 flat angles C4'-P-C4' energy: -138.237 flat angles P-C4'-P energy: -89.166 tors. eta vs tors. theta energy: -135.139 Dist. restrs. and SS energy: 10.145 (S_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: 16 Temperature: 1.150000 Total energy: -1600.411328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.411328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.748770 (E_RNA) where: Base-Base interactions energy: -1051.083 where: short stacking energy: -484.103 Base-Backbone interact. energy: 2.173 local terms energy: -574.838766 where: bonds (distance) C4'-P energy: -90.429 bonds (distance) P-C4' energy: -124.596 flat angles C4'-P-C4' energy: -147.478 flat angles P-C4'-P energy: -81.420 tors. eta vs tors. theta energy: -130.917 Dist. restrs. and SS energy: 23.337 (S_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: 16 Temperature: 1.200000 Total energy: -1422.301855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.301855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.862767 (E_RNA) where: Base-Base interactions energy: -911.658 where: short stacking energy: -384.729 Base-Backbone interact. energy: -1.084 local terms energy: -527.120570 where: bonds (distance) C4'-P energy: -127.138 bonds (distance) P-C4' energy: -109.645 flat angles C4'-P-C4' energy: -122.260 flat angles P-C4'-P energy: -68.469 tors. eta vs tors. theta energy: -99.608 Dist. restrs. and SS energy: 17.561 (S_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: 16 Temperature: 1.250000 Total energy: -1323.479873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.479873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.437426 (E_RNA) where: Base-Base interactions energy: -861.451 where: short stacking energy: -368.333 Base-Backbone interact. energy: 1.509 local terms energy: -479.495293 where: bonds (distance) C4'-P energy: -96.856 bonds (distance) P-C4' energy: -112.759 flat angles C4'-P-C4' energy: -130.155 flat angles P-C4'-P energy: -59.697 tors. eta vs tors. theta energy: -80.028 Dist. restrs. and SS energy: 15.958 (S_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: 16 Temperature: 1.300000 Total energy: -1202.411876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.411876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.652737 (E_RNA) where: Base-Base interactions energy: -752.257 where: short stacking energy: -310.960 Base-Backbone interact. energy: 2.213 local terms energy: -466.608938 where: bonds (distance) C4'-P energy: -132.944 bonds (distance) P-C4' energy: -118.756 flat angles C4'-P-C4' energy: -101.776 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 14.241 (S_DIST_RNA) chem. 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: -1156.613851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.613851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.252477 (E_RNA) where: Base-Base interactions energy: -750.780 where: short stacking energy: -312.483 Base-Backbone interact. energy: -2.726 local terms energy: -414.747128 where: bonds (distance) C4'-P energy: -90.915 bonds (distance) P-C4' energy: -97.261 flat angles C4'-P-C4' energy: -109.460 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 11.639 (S_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: 17 Temperature: 0.900000 Total energy: -2054.288188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.288188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.226495 (E_RNA) where: Base-Base interactions energy: -1360.032 where: short stacking energy: -611.795 Base-Backbone interact. energy: -3.756 local terms energy: -715.437996 where: bonds (distance) C4'-P energy: -138.170 bonds (distance) P-C4' energy: -145.709 flat angles C4'-P-C4' energy: -163.541 flat angles P-C4'-P energy: -104.856 tors. eta vs tors. theta energy: -163.163 Dist. restrs. and SS energy: 24.938 (S_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: -1951.011063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.011063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.265348 (E_RNA) where: Base-Base interactions energy: -1271.413 where: short stacking energy: -572.023 Base-Backbone interact. energy: 0.115 local terms energy: -694.967463 where: bonds (distance) C4'-P energy: -145.495 bonds (distance) P-C4' energy: -135.772 flat angles C4'-P-C4' energy: -156.470 flat angles P-C4'-P energy: -79.305 tors. eta vs tors. theta energy: -177.925 Dist. restrs. and SS energy: 15.254 (S_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: 17 Temperature: 1.000000 Total energy: -1970.102745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.102745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.919114 (E_RNA) where: Base-Base interactions energy: -1298.016 where: short stacking energy: -587.404 Base-Backbone interact. energy: -4.664 local terms energy: -679.239310 where: bonds (distance) C4'-P energy: -134.777 bonds (distance) P-C4' energy: -146.405 flat angles C4'-P-C4' energy: -141.446 flat angles P-C4'-P energy: -84.974 tors. eta vs tors. theta energy: -171.636 Dist. restrs. and SS energy: 11.816 (S_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: 17 Temperature: 1.050000 Total energy: -1780.922968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.922968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.876847 (E_RNA) where: Base-Base interactions energy: -1186.747 where: short stacking energy: -516.082 Base-Backbone interact. energy: -4.761 local terms energy: -599.369573 where: bonds (distance) C4'-P energy: -119.533 bonds (distance) P-C4' energy: -129.871 flat angles C4'-P-C4' energy: -130.269 flat angles P-C4'-P energy: -88.999 tors. eta vs tors. theta energy: -130.697 Dist. restrs. and SS energy: 9.954 (S_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: 17 Temperature: 1.100000 Total energy: -1612.450490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.450490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.503255 (E_RNA) where: Base-Base interactions energy: -1026.890 where: short stacking energy: -471.690 Base-Backbone interact. energy: -1.812 local terms energy: -603.801209 where: bonds (distance) C4'-P energy: -118.856 bonds (distance) P-C4' energy: -141.411 flat angles C4'-P-C4' energy: -132.520 flat angles P-C4'-P energy: -96.146 tors. eta vs tors. theta energy: -114.868 Dist. restrs. and SS energy: 20.053 (S_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: 17 Temperature: 1.150000 Total energy: -1587.838482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.838482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.185106 (E_RNA) where: Base-Base interactions energy: -1035.724 where: short stacking energy: -475.749 Base-Backbone interact. energy: -0.922 local terms energy: -574.539559 where: bonds (distance) C4'-P energy: -114.434 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -115.590 flat angles P-C4'-P energy: -70.983 tors. eta vs tors. theta energy: -137.639 Dist. restrs. and SS energy: 23.347 (S_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: 17 Temperature: 1.200000 Total energy: -1509.257589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.257589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.749346 (E_RNA) where: Base-Base interactions energy: -1006.435 where: short stacking energy: -429.987 Base-Backbone interact. energy: -1.678 local terms energy: -518.636220 where: bonds (distance) C4'-P energy: -102.611 bonds (distance) P-C4' energy: -140.287 flat angles C4'-P-C4' energy: -117.185 flat angles P-C4'-P energy: -55.310 tors. eta vs tors. theta energy: -103.243 Dist. restrs. and SS energy: 17.492 (S_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: 17 Temperature: 1.250000 Total energy: -1265.465058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.465058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.839974 (E_RNA) where: Base-Base interactions energy: -829.385 where: short stacking energy: -319.661 Base-Backbone interact. energy: -4.029 local terms energy: -446.425859 where: bonds (distance) C4'-P energy: -108.727 bonds (distance) P-C4' energy: -107.562 flat angles C4'-P-C4' energy: -108.003 flat angles P-C4'-P energy: -60.952 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 14.375 (S_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: 17 Temperature: 1.300000 Total energy: -1246.529521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.529521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.905876 (E_RNA) where: Base-Base interactions energy: -762.056 where: short stacking energy: -341.495 Base-Backbone interact. energy: -1.923 local terms energy: -498.927288 where: bonds (distance) C4'-P energy: -131.863 bonds (distance) P-C4' energy: -108.866 flat angles C4'-P-C4' energy: -117.049 flat angles P-C4'-P energy: -61.256 tors. eta vs tors. theta energy: -79.893 Dist. restrs. and SS energy: 16.376 (S_DIST_RNA) chem. 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: -1143.489264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.489264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.013106 (E_RNA) where: Base-Base interactions energy: -715.217 where: short stacking energy: -281.169 Base-Backbone interact. energy: -1.629 local terms energy: -442.166326 where: bonds (distance) C4'-P energy: -129.087 bonds (distance) P-C4' energy: -125.804 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -70.491 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 15.524 (S_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: 18 Temperature: 0.900000 Total energy: -2072.010283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.010283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.155963 (E_RNA) where: Base-Base interactions energy: -1384.824 where: short stacking energy: -634.866 Base-Backbone interact. energy: -3.571 local terms energy: -704.760860 where: bonds (distance) C4'-P energy: -143.116 bonds (distance) P-C4' energy: -133.439 flat angles C4'-P-C4' energy: -153.535 flat angles P-C4'-P energy: -95.644 tors. eta vs tors. theta energy: -179.028 Dist. restrs. and SS energy: 21.146 (S_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: -2002.086755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.086755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.771884 (E_RNA) where: Base-Base interactions energy: -1317.540 where: short stacking energy: -582.295 Base-Backbone interact. energy: 4.426 local terms energy: -710.658777 where: bonds (distance) C4'-P energy: -141.461 bonds (distance) P-C4' energy: -136.653 flat angles C4'-P-C4' energy: -165.647 flat angles P-C4'-P energy: -102.812 tors. eta vs tors. theta energy: -164.086 Dist. restrs. and SS energy: 21.685 (S_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: 18 Temperature: 1.000000 Total energy: -1901.444113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.444113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.880447 (E_RNA) where: Base-Base interactions energy: -1291.021 where: short stacking energy: -586.629 Base-Backbone interact. energy: 0.888 local terms energy: -626.747561 where: bonds (distance) C4'-P energy: -119.651 bonds (distance) P-C4' energy: -104.164 flat angles C4'-P-C4' energy: -159.027 flat angles P-C4'-P energy: -78.979 tors. eta vs tors. theta energy: -164.926 Dist. restrs. and SS energy: 15.436 (S_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: 18 Temperature: 1.050000 Total energy: -1808.132082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.132082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.792899 (E_RNA) where: Base-Base interactions energy: -1183.242 where: short stacking energy: -530.655 Base-Backbone interact. energy: -3.335 local terms energy: -634.216677 where: bonds (distance) C4'-P energy: -140.444 bonds (distance) P-C4' energy: -117.008 flat angles C4'-P-C4' energy: -146.738 flat angles P-C4'-P energy: -91.092 tors. eta vs tors. theta energy: -138.933 Dist. restrs. and SS energy: 12.661 (S_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: 18 Temperature: 1.100000 Total energy: -1620.811892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.811892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.084928 (E_RNA) where: Base-Base interactions energy: -1029.965 where: short stacking energy: -442.858 Base-Backbone interact. energy: -2.843 local terms energy: -601.277085 where: bonds (distance) C4'-P energy: -135.762 bonds (distance) P-C4' energy: -124.458 flat angles C4'-P-C4' energy: -126.984 flat angles P-C4'-P energy: -90.996 tors. eta vs tors. theta energy: -123.078 Dist. restrs. and SS energy: 13.273 (S_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: 18 Temperature: 1.150000 Total energy: -1566.370269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.370269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.499968 (E_RNA) where: Base-Base interactions energy: -1035.729 where: short stacking energy: -468.445 Base-Backbone interact. energy: 3.853 local terms energy: -547.623548 where: bonds (distance) C4'-P energy: -97.744 bonds (distance) P-C4' energy: -122.671 flat angles C4'-P-C4' energy: -127.070 flat angles P-C4'-P energy: -81.411 tors. eta vs tors. theta energy: -118.727 Dist. restrs. and SS energy: 13.130 (S_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: 18 Temperature: 1.200000 Total energy: -1534.991676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.991676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.297317 (E_RNA) where: Base-Base interactions energy: -1023.703 where: short stacking energy: -451.138 Base-Backbone interact. energy: 3.766 local terms energy: -526.360171 where: bonds (distance) C4'-P energy: -96.728 bonds (distance) P-C4' energy: -116.202 flat angles C4'-P-C4' energy: -114.344 flat angles P-C4'-P energy: -76.181 tors. eta vs tors. theta energy: -122.904 Dist. restrs. and SS energy: 11.306 (S_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: 18 Temperature: 1.250000 Total energy: -1269.986681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.986681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.822783 (E_RNA) where: Base-Base interactions energy: -788.264 where: short stacking energy: -329.978 Base-Backbone interact. energy: 0.633 local terms energy: -498.191536 where: bonds (distance) C4'-P energy: -104.920 bonds (distance) P-C4' energy: -118.361 flat angles C4'-P-C4' energy: -128.766 flat angles P-C4'-P energy: -77.506 tors. eta vs tors. theta energy: -68.639 Dist. restrs. and SS energy: 15.836 (S_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: 18 Temperature: 1.300000 Total energy: -1255.582906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.582906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.153613 (E_RNA) where: Base-Base interactions energy: -806.334 where: short stacking energy: -337.240 Base-Backbone interact. energy: -3.291 local terms energy: -461.528570 where: bonds (distance) C4'-P energy: -123.213 bonds (distance) P-C4' energy: -100.301 flat angles C4'-P-C4' energy: -111.135 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 15.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1178.836087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.836087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.632497 (E_RNA) where: Base-Base interactions energy: -769.945 where: short stacking energy: -289.683 Base-Backbone interact. energy: 2.687 local terms energy: -431.374494 where: bonds (distance) C4'-P energy: -106.237 bonds (distance) P-C4' energy: -110.145 flat angles C4'-P-C4' energy: -94.918 flat angles P-C4'-P energy: -71.161 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 19.796 (S_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: 19 Temperature: 0.900000 Total energy: -2067.022306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.022306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.497384 (E_RNA) where: Base-Base interactions energy: -1389.590 where: short stacking energy: -620.426 Base-Backbone interact. energy: -1.676 local terms energy: -696.231351 where: bonds (distance) C4'-P energy: -137.616 bonds (distance) P-C4' energy: -142.458 flat angles C4'-P-C4' energy: -150.067 flat angles P-C4'-P energy: -97.050 tors. eta vs tors. theta energy: -169.041 Dist. restrs. and SS energy: 20.475 (S_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: -2021.137300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.137300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.607750 (E_RNA) where: Base-Base interactions energy: -1374.217 where: short stacking energy: -611.047 Base-Backbone interact. energy: -2.107 local terms energy: -666.283379 where: bonds (distance) C4'-P energy: -117.700 bonds (distance) P-C4' energy: -141.718 flat angles C4'-P-C4' energy: -144.667 flat angles P-C4'-P energy: -91.437 tors. eta vs tors. theta energy: -170.761 Dist. restrs. and SS energy: 21.470 (S_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: 19 Temperature: 1.000000 Total energy: -1900.385106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.385106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.317594 (E_RNA) where: Base-Base interactions energy: -1256.339 where: short stacking energy: -542.282 Base-Backbone interact. energy: -2.904 local terms energy: -652.074330 where: bonds (distance) C4'-P energy: -123.453 bonds (distance) P-C4' energy: -133.728 flat angles C4'-P-C4' energy: -136.844 flat angles P-C4'-P energy: -92.972 tors. eta vs tors. theta energy: -165.077 Dist. restrs. and SS energy: 10.932 (S_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: 19 Temperature: 1.050000 Total energy: -1818.978886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.978886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.480708 (E_RNA) where: Base-Base interactions energy: -1197.473 where: short stacking energy: -531.450 Base-Backbone interact. energy: -2.879 local terms energy: -631.128255 where: bonds (distance) C4'-P energy: -114.001 bonds (distance) P-C4' energy: -126.595 flat angles C4'-P-C4' energy: -134.020 flat angles P-C4'-P energy: -95.138 tors. eta vs tors. theta energy: -161.375 Dist. restrs. and SS energy: 12.502 (S_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: 19 Temperature: 1.100000 Total energy: -1654.375749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.375749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.962018 (E_RNA) where: Base-Base interactions energy: -1082.713 where: short stacking energy: -464.023 Base-Backbone interact. energy: -1.401 local terms energy: -593.848102 where: bonds (distance) C4'-P energy: -125.132 bonds (distance) P-C4' energy: -125.407 flat angles C4'-P-C4' energy: -142.902 flat angles P-C4'-P energy: -70.089 tors. eta vs tors. theta energy: -130.317 Dist. restrs. and SS energy: 23.586 (S_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: -1522.467110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.467110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.185696 (E_RNA) where: Base-Base interactions energy: -996.108 where: short stacking energy: -426.823 Base-Backbone interact. energy: 2.223 local terms energy: -542.300615 where: bonds (distance) C4'-P energy: -129.615 bonds (distance) P-C4' energy: -113.558 flat angles C4'-P-C4' energy: -130.319 flat angles P-C4'-P energy: -67.817 tors. eta vs tors. theta energy: -100.992 Dist. restrs. and SS energy: 13.719 (S_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: 19 Temperature: 1.200000 Total energy: -1529.504108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.504108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.992286 (E_RNA) where: Base-Base interactions energy: -1005.135 where: short stacking energy: -420.504 Base-Backbone interact. energy: -0.970 local terms energy: -541.886866 where: bonds (distance) C4'-P energy: -115.316 bonds (distance) P-C4' energy: -116.806 flat angles C4'-P-C4' energy: -132.807 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -118.652 Dist. restrs. and SS energy: 18.488 (S_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: 19 Temperature: 1.250000 Total energy: -1384.781282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.781282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.905277 (E_RNA) where: Base-Base interactions energy: -921.940 where: short stacking energy: -362.730 Base-Backbone interact. energy: 1.843 local terms energy: -476.808023 where: bonds (distance) C4'-P energy: -120.138 bonds (distance) P-C4' energy: -118.750 flat angles C4'-P-C4' energy: -106.278 flat angles P-C4'-P energy: -66.979 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: 12.124 (S_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: 19 Temperature: 1.300000 Total energy: -1242.764699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.764699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.820839 (E_RNA) where: Base-Base interactions energy: -806.550 where: short stacking energy: -320.468 Base-Backbone interact. energy: -3.810 local terms energy: -454.461764 where: bonds (distance) C4'-P energy: -103.229 bonds (distance) P-C4' energy: -108.573 flat angles C4'-P-C4' energy: -101.180 flat angles P-C4'-P energy: -65.020 tors. eta vs tors. theta energy: -76.460 Dist. restrs. and SS energy: 22.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1168.702992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.702992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.296679 (E_RNA) where: Base-Base interactions energy: -728.271 where: short stacking energy: -292.010 Base-Backbone interact. energy: -3.408 local terms energy: -444.617465 where: bonds (distance) C4'-P energy: -87.797 bonds (distance) P-C4' energy: -118.736 flat angles C4'-P-C4' energy: -105.904 flat angles P-C4'-P energy: -63.111 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 7.594 (S_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: 20 Temperature: 0.900000 Total energy: -2069.428219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.428219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.722928 (E_RNA) where: Base-Base interactions energy: -1390.329 where: short stacking energy: -623.444 Base-Backbone interact. energy: -4.226 local terms energy: -699.167908 where: bonds (distance) C4'-P energy: -149.241 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -149.930 flat angles P-C4'-P energy: -88.913 tors. eta vs tors. theta energy: -169.236 Dist. restrs. and SS energy: 24.295 (S_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: 20 Temperature: 0.950000 Total energy: -2028.387215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.387215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.613296 (E_RNA) where: Base-Base interactions energy: -1352.639 where: short stacking energy: -593.865 Base-Backbone interact. energy: -3.563 local terms energy: -692.410908 where: bonds (distance) C4'-P energy: -133.526 bonds (distance) P-C4' energy: -149.684 flat angles C4'-P-C4' energy: -146.904 flat angles P-C4'-P energy: -93.504 tors. eta vs tors. theta energy: -168.792 Dist. restrs. and SS energy: 20.226 (S_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: 20 Temperature: 1.000000 Total energy: -1908.055089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.055089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.820718 (E_RNA) where: Base-Base interactions energy: -1275.822 where: short stacking energy: -543.604 Base-Backbone interact. energy: -6.635 local terms energy: -635.364015 where: bonds (distance) C4'-P energy: -139.308 bonds (distance) P-C4' energy: -117.611 flat angles C4'-P-C4' energy: -138.566 flat angles P-C4'-P energy: -90.400 tors. eta vs tors. theta energy: -149.480 Dist. restrs. and SS energy: 9.766 (S_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: 20 Temperature: 1.050000 Total energy: -1854.424454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.424454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.739906 (E_RNA) where: Base-Base interactions energy: -1233.983 where: short stacking energy: -523.218 Base-Backbone interact. energy: 1.537 local terms energy: -633.293955 where: bonds (distance) C4'-P energy: -141.963 bonds (distance) P-C4' energy: -116.758 flat angles C4'-P-C4' energy: -136.489 flat angles P-C4'-P energy: -90.936 tors. eta vs tors. theta energy: -147.148 Dist. restrs. and SS energy: 11.315 (S_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: 20 Temperature: 1.100000 Total energy: -1594.755094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.755094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.507498 (E_RNA) where: Base-Base interactions energy: -1036.708 where: short stacking energy: -465.529 Base-Backbone interact. energy: 0.009 local terms energy: -579.808968 where: bonds (distance) C4'-P energy: -125.001 bonds (distance) P-C4' energy: -126.262 flat angles C4'-P-C4' energy: -129.506 flat angles P-C4'-P energy: -83.369 tors. eta vs tors. theta energy: -115.671 Dist. restrs. and SS energy: 21.752 (S_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: 20 Temperature: 1.150000 Total energy: -1538.380037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.380037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.322061 (E_RNA) where: Base-Base interactions energy: -1009.989 where: short stacking energy: -411.843 Base-Backbone interact. energy: -1.533 local terms energy: -537.800087 where: bonds (distance) C4'-P energy: -111.240 bonds (distance) P-C4' energy: -119.556 flat angles C4'-P-C4' energy: -122.856 flat angles P-C4'-P energy: -85.277 tors. eta vs tors. theta energy: -98.870 Dist. restrs. and SS energy: 10.942 (S_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: 20 Temperature: 1.200000 Total energy: -1530.669410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.669410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.805819 (E_RNA) where: Base-Base interactions energy: -1001.686 where: short stacking energy: -425.567 Base-Backbone interact. energy: 2.540 local terms energy: -548.659320 where: bonds (distance) C4'-P energy: -112.239 bonds (distance) P-C4' energy: -111.187 flat angles C4'-P-C4' energy: -116.930 flat angles P-C4'-P energy: -98.580 tors. eta vs tors. theta energy: -109.724 Dist. restrs. and SS energy: 17.136 (S_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: 20 Temperature: 1.250000 Total energy: -1407.260074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.260074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.473383 (E_RNA) where: Base-Base interactions energy: -914.915 where: short stacking energy: -361.552 Base-Backbone interact. energy: -2.844 local terms energy: -494.714572 where: bonds (distance) C4'-P energy: -108.679 bonds (distance) P-C4' energy: -102.514 flat angles C4'-P-C4' energy: -109.239 flat angles P-C4'-P energy: -79.695 tors. eta vs tors. theta energy: -94.588 Dist. restrs. and SS energy: 5.213 (S_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: -1270.679658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.679658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.776370 (E_RNA) where: Base-Base interactions energy: -796.021 where: short stacking energy: -339.893 Base-Backbone interact. energy: 1.114 local terms energy: -496.868936 where: bonds (distance) C4'-P energy: -103.729 bonds (distance) P-C4' energy: -120.961 flat angles C4'-P-C4' energy: -129.836 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 21.097 (S_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: 20 Temperature: 1.350000 Total energy: -1156.596316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.596316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.646188 (E_RNA) where: Base-Base interactions energy: -748.310 where: short stacking energy: -298.105 Base-Backbone interact. energy: 3.218 local terms energy: -433.554166 where: bonds (distance) C4'-P energy: -114.738 bonds (distance) P-C4' energy: -112.414 flat angles C4'-P-C4' energy: -109.495 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 22.050 (S_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: 21 Temperature: 0.900000 Total energy: -2065.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.031146 (E_RNA) where: Base-Base interactions energy: -1385.434 where: short stacking energy: -610.834 Base-Backbone interact. energy: -4.387 local terms energy: -701.210858 where: bonds (distance) C4'-P energy: -137.007 bonds (distance) P-C4' energy: -122.627 flat angles C4'-P-C4' energy: -162.588 flat angles P-C4'-P energy: -109.722 tors. eta vs tors. theta energy: -169.266 Dist. restrs. and SS energy: 25.530 (S_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: 21 Temperature: 0.950000 Total energy: -2032.358339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.358339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.586785 (E_RNA) where: Base-Base interactions energy: -1362.131 where: short stacking energy: -587.563 Base-Backbone interact. energy: -3.253 local terms energy: -687.203713 where: bonds (distance) C4'-P energy: -130.474 bonds (distance) P-C4' energy: -140.169 flat angles C4'-P-C4' energy: -142.483 flat angles P-C4'-P energy: -98.618 tors. eta vs tors. theta energy: -175.460 Dist. restrs. and SS energy: 20.228 (S_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: 21 Temperature: 1.000000 Total energy: -1969.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.223850 (E_RNA) where: Base-Base interactions energy: -1296.762 where: short stacking energy: -590.775 Base-Backbone interact. energy: -2.996 local terms energy: -681.465047 where: bonds (distance) C4'-P energy: -122.552 bonds (distance) P-C4' energy: -135.793 flat angles C4'-P-C4' energy: -151.629 flat angles P-C4'-P energy: -86.841 tors. eta vs tors. theta energy: -184.650 Dist. restrs. and SS energy: 11.289 (S_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: 21 Temperature: 1.050000 Total energy: -1820.560091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.560091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.134874 (E_RNA) where: Base-Base interactions energy: -1216.286 where: short stacking energy: -490.784 Base-Backbone interact. energy: -2.228 local terms energy: -618.621042 where: bonds (distance) C4'-P energy: -128.956 bonds (distance) P-C4' energy: -136.236 flat angles C4'-P-C4' energy: -138.878 flat angles P-C4'-P energy: -91.149 tors. eta vs tors. theta energy: -123.402 Dist. restrs. and SS energy: 16.575 (S_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: 21 Temperature: 1.100000 Total energy: -1639.881460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.881460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.578813 (E_RNA) where: Base-Base interactions energy: -1087.626 where: short stacking energy: -443.611 Base-Backbone interact. energy: -4.385 local terms energy: -566.566821 where: bonds (distance) C4'-P energy: -114.661 bonds (distance) P-C4' energy: -119.572 flat angles C4'-P-C4' energy: -131.069 flat angles P-C4'-P energy: -80.123 tors. eta vs tors. theta energy: -121.141 Dist. restrs. and SS energy: 18.697 (S_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: 21 Temperature: 1.150000 Total energy: -1656.518237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.518237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.957643 (E_RNA) where: Base-Base interactions energy: -1073.496 where: short stacking energy: -475.000 Base-Backbone interact. energy: -2.650 local terms energy: -590.811509 where: bonds (distance) C4'-P energy: -110.703 bonds (distance) P-C4' energy: -116.230 flat angles C4'-P-C4' energy: -134.970 flat angles P-C4'-P energy: -91.351 tors. eta vs tors. theta energy: -137.558 Dist. restrs. and SS energy: 10.439 (S_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: 21 Temperature: 1.200000 Total energy: -1533.674840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.674840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.314959 (E_RNA) where: Base-Base interactions energy: -988.907 where: short stacking energy: -448.931 Base-Backbone interact. energy: -1.016 local terms energy: -562.391590 where: bonds (distance) C4'-P energy: -119.394 bonds (distance) P-C4' energy: -107.817 flat angles C4'-P-C4' energy: -119.462 flat angles P-C4'-P energy: -90.301 tors. eta vs tors. theta energy: -125.418 Dist. restrs. and SS energy: 18.640 (S_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: 21 Temperature: 1.250000 Total energy: -1465.021467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.021467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.253801 (E_RNA) where: Base-Base interactions energy: -954.691 where: short stacking energy: -400.581 Base-Backbone interact. energy: -1.655 local terms energy: -516.907518 where: bonds (distance) C4'-P energy: -109.834 bonds (distance) P-C4' energy: -115.353 flat angles C4'-P-C4' energy: -126.118 flat angles P-C4'-P energy: -59.246 tors. eta vs tors. theta energy: -106.357 Dist. restrs. and SS energy: 8.232 (S_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: 21 Temperature: 1.300000 Total energy: -1226.580099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.580099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.167483 (E_RNA) where: Base-Base interactions energy: -801.143 where: short stacking energy: -351.133 Base-Backbone interact. energy: -0.816 local terms energy: -434.208237 where: bonds (distance) C4'-P energy: -95.196 bonds (distance) P-C4' energy: -110.969 flat angles C4'-P-C4' energy: -98.549 flat angles P-C4'-P energy: -56.693 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: 9.587 (S_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: 21 Temperature: 1.350000 Total energy: -1203.339380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.339380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.244169 (E_RNA) where: Base-Base interactions energy: -798.883 where: short stacking energy: -338.395 Base-Backbone interact. energy: 4.875 local terms energy: -439.235934 where: bonds (distance) C4'-P energy: -102.356 bonds (distance) P-C4' energy: -126.835 flat angles C4'-P-C4' energy: -107.105 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 29.905 (S_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: 22 Temperature: 0.900000 Total energy: -2111.869941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.869941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.328079 (E_RNA) where: Base-Base interactions energy: -1399.029 where: short stacking energy: -628.229 Base-Backbone interact. energy: -4.261 local terms energy: -729.038690 where: bonds (distance) C4'-P energy: -142.173 bonds (distance) P-C4' energy: -150.205 flat angles C4'-P-C4' energy: -151.317 flat angles P-C4'-P energy: -103.661 tors. eta vs tors. theta energy: -181.682 Dist. restrs. and SS energy: 20.458 (S_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: 22 Temperature: 0.950000 Total energy: -2026.591366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.591366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.581062 (E_RNA) where: Base-Base interactions energy: -1352.929 where: short stacking energy: -596.303 Base-Backbone interact. energy: -3.461 local terms energy: -697.191265 where: bonds (distance) C4'-P energy: -145.698 bonds (distance) P-C4' energy: -136.307 flat angles C4'-P-C4' energy: -147.659 flat angles P-C4'-P energy: -96.644 tors. eta vs tors. theta energy: -170.883 Dist. restrs. and SS energy: 26.990 (S_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: 22 Temperature: 1.000000 Total energy: -1924.791734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.791734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.663948 (E_RNA) where: Base-Base interactions energy: -1277.196 where: short stacking energy: -555.535 Base-Backbone interact. energy: -5.221 local terms energy: -655.246376 where: bonds (distance) C4'-P energy: -131.595 bonds (distance) P-C4' energy: -139.130 flat angles C4'-P-C4' energy: -143.084 flat angles P-C4'-P energy: -86.290 tors. eta vs tors. theta energy: -155.148 Dist. restrs. and SS energy: 12.872 (S_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: 22 Temperature: 1.050000 Total energy: -1809.753476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.753476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.593291 (E_RNA) where: Base-Base interactions energy: -1191.353 where: short stacking energy: -479.818 Base-Backbone interact. energy: 1.760 local terms energy: -632.999562 where: bonds (distance) C4'-P energy: -138.273 bonds (distance) P-C4' energy: -128.956 flat angles C4'-P-C4' energy: -146.440 flat angles P-C4'-P energy: -77.922 tors. eta vs tors. theta energy: -141.409 Dist. restrs. and SS energy: 12.840 (S_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: 22 Temperature: 1.100000 Total energy: -1684.363402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.363402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.633369 (E_RNA) where: Base-Base interactions energy: -1141.868 where: short stacking energy: -469.321 Base-Backbone interact. energy: 0.775 local terms energy: -560.540706 where: bonds (distance) C4'-P energy: -126.994 bonds (distance) P-C4' energy: -135.801 flat angles C4'-P-C4' energy: -138.527 flat angles P-C4'-P energy: -67.042 tors. eta vs tors. theta energy: -92.177 Dist. restrs. and SS energy: 17.270 (S_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: 22 Temperature: 1.150000 Total energy: -1599.429344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.429344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.707025 (E_RNA) where: Base-Base interactions energy: -1043.692 where: short stacking energy: -462.571 Base-Backbone interact. energy: -3.736 local terms energy: -561.279291 where: bonds (distance) C4'-P energy: -122.324 bonds (distance) P-C4' energy: -113.331 flat angles C4'-P-C4' energy: -129.269 flat angles P-C4'-P energy: -86.484 tors. eta vs tors. theta energy: -109.872 Dist. restrs. and SS energy: 9.278 (S_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: 22 Temperature: 1.200000 Total energy: -1570.333281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.333281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.151787 (E_RNA) where: Base-Base interactions energy: -1024.710 where: short stacking energy: -455.841 Base-Backbone interact. energy: -1.125 local terms energy: -553.316248 where: bonds (distance) C4'-P energy: -123.310 bonds (distance) P-C4' energy: -122.911 flat angles C4'-P-C4' energy: -122.719 flat angles P-C4'-P energy: -78.038 tors. eta vs tors. theta energy: -106.339 Dist. restrs. and SS energy: 8.819 (S_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: 22 Temperature: 1.250000 Total energy: -1450.701417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.701417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.180873 (E_RNA) where: Base-Base interactions energy: -958.016 where: short stacking energy: -386.583 Base-Backbone interact. energy: -4.340 local terms energy: -490.825792 where: bonds (distance) C4'-P energy: -111.218 bonds (distance) P-C4' energy: -114.803 flat angles C4'-P-C4' energy: -120.414 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -85.436 Dist. restrs. and SS energy: 2.479 (S_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: -1256.413605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.211750 (E_RNA) where: Base-Base interactions energy: -786.904 where: short stacking energy: -337.725 Base-Backbone interact. energy: -0.418 local terms energy: -494.889160 where: bonds (distance) C4'-P energy: -121.987 bonds (distance) P-C4' energy: -101.503 flat angles C4'-P-C4' energy: -125.056 flat angles P-C4'-P energy: -68.018 tors. eta vs tors. theta energy: -78.325 Dist. restrs. and SS energy: 25.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1241.268472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.268472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.123639 (E_RNA) where: Base-Base interactions energy: -768.907 where: short stacking energy: -329.265 Base-Backbone interact. energy: -3.687 local terms energy: -493.529129 where: bonds (distance) C4'-P energy: -123.251 bonds (distance) P-C4' energy: -121.742 flat angles C4'-P-C4' energy: -118.857 flat angles P-C4'-P energy: -66.840 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: 24.855 (S_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: 23 Temperature: 0.900000 Total energy: -2132.545762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.545762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.656039 (E_RNA) where: Base-Base interactions energy: -1420.112 where: short stacking energy: -672.737 Base-Backbone interact. energy: -3.700 local terms energy: -724.843680 where: bonds (distance) C4'-P energy: -140.886 bonds (distance) P-C4' energy: -148.731 flat angles C4'-P-C4' energy: -152.271 flat angles P-C4'-P energy: -96.412 tors. eta vs tors. theta energy: -186.544 Dist. restrs. and SS energy: 16.110 (S_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: 23 Temperature: 0.950000 Total energy: -2050.164402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.164402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.344363 (E_RNA) where: Base-Base interactions energy: -1371.264 where: short stacking energy: -623.736 Base-Backbone interact. energy: -2.091 local terms energy: -702.989061 where: bonds (distance) C4'-P energy: -125.026 bonds (distance) P-C4' energy: -144.437 flat angles C4'-P-C4' energy: -152.052 flat angles P-C4'-P energy: -100.401 tors. eta vs tors. theta energy: -181.073 Dist. restrs. and SS energy: 26.180 (S_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: 23 Temperature: 1.000000 Total energy: -1942.130618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.130618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.094930 (E_RNA) where: Base-Base interactions energy: -1317.331 where: short stacking energy: -577.655 Base-Backbone interact. energy: -3.657 local terms energy: -635.106893 where: bonds (distance) C4'-P energy: -125.583 bonds (distance) P-C4' energy: -121.791 flat angles C4'-P-C4' energy: -143.333 flat angles P-C4'-P energy: -87.557 tors. eta vs tors. theta energy: -156.843 Dist. restrs. and SS energy: 13.964 (S_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: 23 Temperature: 1.050000 Total energy: -1844.795649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.795649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.566292 (E_RNA) where: Base-Base interactions energy: -1196.680 where: short stacking energy: -527.471 Base-Backbone interact. energy: -0.222 local terms energy: -661.664677 where: bonds (distance) C4'-P energy: -139.237 bonds (distance) P-C4' energy: -140.397 flat angles C4'-P-C4' energy: -132.696 flat angles P-C4'-P energy: -99.430 tors. eta vs tors. theta energy: -149.905 Dist. restrs. and SS energy: 13.771 (S_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: 23 Temperature: 1.100000 Total energy: -1726.610580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.610580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.436662 (E_RNA) where: Base-Base interactions energy: -1160.380 where: short stacking energy: -488.691 Base-Backbone interact. energy: -1.827 local terms energy: -578.229728 where: bonds (distance) C4'-P energy: -129.425 bonds (distance) P-C4' energy: -116.522 flat angles C4'-P-C4' energy: -126.439 flat angles P-C4'-P energy: -80.922 tors. eta vs tors. theta energy: -124.922 Dist. restrs. and SS energy: 13.826 (S_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: 23 Temperature: 1.150000 Total energy: -1607.782093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.782093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.751663 (E_RNA) where: Base-Base interactions energy: -1068.849 where: short stacking energy: -463.253 Base-Backbone interact. energy: -0.620 local terms energy: -557.282268 where: bonds (distance) C4'-P energy: -116.627 bonds (distance) P-C4' energy: -107.540 flat angles C4'-P-C4' energy: -129.545 flat angles P-C4'-P energy: -83.451 tors. eta vs tors. theta energy: -120.119 Dist. restrs. and SS energy: 18.970 (S_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: 23 Temperature: 1.200000 Total energy: -1521.625018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.625018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.299857 (E_RNA) where: Base-Base interactions energy: -998.693 where: short stacking energy: -444.383 Base-Backbone interact. energy: 1.643 local terms energy: -535.249900 where: bonds (distance) C4'-P energy: -116.757 bonds (distance) P-C4' energy: -123.588 flat angles C4'-P-C4' energy: -115.048 flat angles P-C4'-P energy: -76.253 tors. eta vs tors. theta energy: -103.603 Dist. restrs. and SS energy: 10.675 (S_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: 23 Temperature: 1.250000 Total energy: -1413.978853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.978853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.778865 (E_RNA) where: Base-Base interactions energy: -932.041 where: short stacking energy: -409.080 Base-Backbone interact. energy: 7.999 local terms energy: -497.737526 where: bonds (distance) C4'-P energy: -108.850 bonds (distance) P-C4' energy: -115.415 flat angles C4'-P-C4' energy: -110.996 flat angles P-C4'-P energy: -73.078 tors. eta vs tors. theta energy: -89.399 Dist. restrs. and SS energy: 7.800 (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: 23 Temperature: 1.300000 Total energy: -1288.557383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.557383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.924326 (E_RNA) where: Base-Base interactions energy: -836.490 where: short stacking energy: -363.092 Base-Backbone interact. energy: 0.239 local terms energy: -470.673112 where: bonds (distance) C4'-P energy: -107.802 bonds (distance) P-C4' energy: -105.893 flat angles C4'-P-C4' energy: -113.318 flat angles P-C4'-P energy: -79.206 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: 18.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1190.726535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.726535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.471036 (E_RNA) where: Base-Base interactions energy: -792.046 where: short stacking energy: -336.677 Base-Backbone interact. energy: 5.671 local terms energy: -427.095460 where: bonds (distance) C4'-P energy: -101.340 bonds (distance) P-C4' energy: -118.672 flat angles C4'-P-C4' energy: -105.833 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 22.745 (S_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: 24 Temperature: 0.900000 Total energy: -2138.925973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.925973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.801646 (E_RNA) where: Base-Base interactions energy: -1403.026 where: short stacking energy: -642.850 Base-Backbone interact. energy: -0.574 local terms energy: -756.201893 where: bonds (distance) C4'-P energy: -157.433 bonds (distance) P-C4' energy: -145.098 flat angles C4'-P-C4' energy: -158.554 flat angles P-C4'-P energy: -97.296 tors. eta vs tors. theta energy: -197.821 Dist. restrs. and SS energy: 20.876 (S_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: 24 Temperature: 0.950000 Total energy: -2051.400305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.400305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.231075 (E_RNA) where: Base-Base interactions energy: -1357.312 where: short stacking energy: -615.674 Base-Backbone interact. energy: -1.164 local terms energy: -716.754872 where: bonds (distance) C4'-P energy: -128.037 bonds (distance) P-C4' energy: -140.742 flat angles C4'-P-C4' energy: -157.806 flat angles P-C4'-P energy: -103.832 tors. eta vs tors. theta energy: -186.338 Dist. restrs. and SS energy: 23.831 (S_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: 24 Temperature: 1.000000 Total energy: -1940.789958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.789958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.365293 (E_RNA) where: Base-Base interactions energy: -1280.128 where: short stacking energy: -561.409 Base-Backbone interact. energy: -3.761 local terms energy: -664.476471 where: bonds (distance) C4'-P energy: -126.038 bonds (distance) P-C4' energy: -149.816 flat angles C4'-P-C4' energy: -152.500 flat angles P-C4'-P energy: -77.444 tors. eta vs tors. theta energy: -158.678 Dist. restrs. and SS energy: 7.575 (S_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: 24 Temperature: 1.050000 Total energy: -1846.697214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.697214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.592947 (E_RNA) where: Base-Base interactions energy: -1219.360 where: short stacking energy: -549.231 Base-Backbone interact. energy: -3.695 local terms energy: -632.538922 where: bonds (distance) C4'-P energy: -125.345 bonds (distance) P-C4' energy: -133.057 flat angles C4'-P-C4' energy: -137.377 flat angles P-C4'-P energy: -92.524 tors. eta vs tors. theta energy: -144.236 Dist. restrs. and SS energy: 8.896 (S_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: 24 Temperature: 1.100000 Total energy: -1739.579423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.579423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.492735 (E_RNA) where: Base-Base interactions energy: -1124.899 where: short stacking energy: -464.906 Base-Backbone interact. energy: -3.866 local terms energy: -624.726963 where: bonds (distance) C4'-P energy: -116.841 bonds (distance) P-C4' energy: -141.378 flat angles C4'-P-C4' energy: -141.401 flat angles P-C4'-P energy: -93.722 tors. eta vs tors. theta energy: -131.385 Dist. restrs. and SS energy: 13.913 (S_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: 24 Temperature: 1.150000 Total energy: -1619.651856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.651856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.497096 (E_RNA) where: Base-Base interactions energy: -1056.862 where: short stacking energy: -451.523 Base-Backbone interact. energy: -3.208 local terms energy: -573.427025 where: bonds (distance) C4'-P energy: -123.523 bonds (distance) P-C4' energy: -120.686 flat angles C4'-P-C4' energy: -126.888 flat angles P-C4'-P energy: -82.510 tors. eta vs tors. theta energy: -119.820 Dist. restrs. and SS energy: 13.845 (S_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: 24 Temperature: 1.200000 Total energy: -1585.850886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.850886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.339853 (E_RNA) where: Base-Base interactions energy: -1037.362 where: short stacking energy: -463.120 Base-Backbone interact. energy: -1.671 local terms energy: -552.306570 where: bonds (distance) C4'-P energy: -92.218 bonds (distance) P-C4' energy: -116.487 flat angles C4'-P-C4' energy: -138.231 flat angles P-C4'-P energy: -73.922 tors. eta vs tors. theta energy: -131.448 Dist. restrs. and SS energy: 5.489 (S_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: 24 Temperature: 1.250000 Total energy: -1494.296883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.296883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.758219 (E_RNA) where: Base-Base interactions energy: -956.444 where: short stacking energy: -420.177 Base-Backbone interact. energy: -0.379 local terms energy: -539.935148 where: bonds (distance) C4'-P energy: -102.280 bonds (distance) P-C4' energy: -115.327 flat angles C4'-P-C4' energy: -118.674 flat angles P-C4'-P energy: -87.025 tors. eta vs tors. theta energy: -116.629 Dist. restrs. and SS energy: 2.461 (S_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: -1255.428992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.428992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.341455 (E_RNA) where: Base-Base interactions energy: -805.024 where: short stacking energy: -340.302 Base-Backbone interact. energy: 0.013 local terms energy: -470.330135 where: bonds (distance) C4'-P energy: -105.315 bonds (distance) P-C4' energy: -133.479 flat angles C4'-P-C4' energy: -88.424 flat angles P-C4'-P energy: -67.118 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: 19.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1168.967146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.967146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.408192 (E_RNA) where: Base-Base interactions energy: -748.556 where: short stacking energy: -313.955 Base-Backbone interact. energy: 0.306 local terms energy: -443.158502 where: bonds (distance) C4'-P energy: -92.180 bonds (distance) P-C4' energy: -103.640 flat angles C4'-P-C4' energy: -107.709 flat angles P-C4'-P energy: -88.906 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 22.441 (S_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: 25 Temperature: 0.900000 Total energy: -2127.725741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.725741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.353173 (E_RNA) where: Base-Base interactions energy: -1394.959 where: short stacking energy: -632.780 Base-Backbone interact. energy: -0.009 local terms energy: -749.384860 where: bonds (distance) C4'-P energy: -139.724 bonds (distance) P-C4' energy: -151.304 flat angles C4'-P-C4' energy: -148.979 flat angles P-C4'-P energy: -108.714 tors. eta vs tors. theta energy: -200.663 Dist. restrs. and SS energy: 16.627 (S_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: 25 Temperature: 0.950000 Total energy: -2059.038697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.038697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.167448 (E_RNA) where: Base-Base interactions energy: -1363.510 where: short stacking energy: -616.775 Base-Backbone interact. energy: -2.339 local terms energy: -721.319149 where: bonds (distance) C4'-P energy: -135.173 bonds (distance) P-C4' energy: -146.081 flat angles C4'-P-C4' energy: -156.145 flat angles P-C4'-P energy: -101.681 tors. eta vs tors. theta energy: -182.238 Dist. restrs. and SS energy: 28.129 (S_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: 25 Temperature: 1.000000 Total energy: -1955.423434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.423434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.545622 (E_RNA) where: Base-Base interactions energy: -1280.337 where: short stacking energy: -567.160 Base-Backbone interact. energy: -3.072 local terms energy: -682.136003 where: bonds (distance) C4'-P energy: -131.953 bonds (distance) P-C4' energy: -138.052 flat angles C4'-P-C4' energy: -142.931 flat angles P-C4'-P energy: -105.312 tors. eta vs tors. theta energy: -163.889 Dist. restrs. and SS energy: 10.122 (S_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: 25 Temperature: 1.050000 Total energy: -1946.383468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.383468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.962544 (E_RNA) where: Base-Base interactions energy: -1255.952 where: short stacking energy: -586.914 Base-Backbone interact. energy: -2.688 local terms energy: -701.322042 where: bonds (distance) C4'-P energy: -134.071 bonds (distance) P-C4' energy: -128.471 flat angles C4'-P-C4' energy: -168.484 flat angles P-C4'-P energy: -96.514 tors. eta vs tors. theta energy: -173.782 Dist. restrs. and SS energy: 13.579 (S_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: 25 Temperature: 1.100000 Total energy: -1687.625895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.625895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.963400 (E_RNA) where: Base-Base interactions energy: -1110.344 where: short stacking energy: -465.347 Base-Backbone interact. energy: -4.176 local terms energy: -587.443019 where: bonds (distance) C4'-P energy: -123.385 bonds (distance) P-C4' energy: -131.208 flat angles C4'-P-C4' energy: -125.138 flat angles P-C4'-P energy: -88.224 tors. eta vs tors. theta energy: -119.489 Dist. restrs. and SS energy: 14.338 (S_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: 25 Temperature: 1.150000 Total energy: -1653.803681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.803681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.429925 (E_RNA) where: Base-Base interactions energy: -1125.631 where: short stacking energy: -493.662 Base-Backbone interact. energy: -0.202 local terms energy: -538.596162 where: bonds (distance) C4'-P energy: -110.008 bonds (distance) P-C4' energy: -119.845 flat angles C4'-P-C4' energy: -125.385 flat angles P-C4'-P energy: -68.203 tors. eta vs tors. theta energy: -115.156 Dist. restrs. and SS energy: 10.626 (S_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: 25 Temperature: 1.200000 Total energy: -1558.051268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.051268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.299501 (E_RNA) where: Base-Base interactions energy: -1005.500 where: short stacking energy: -426.465 Base-Backbone interact. energy: 0.140 local terms energy: -567.939892 where: bonds (distance) C4'-P energy: -126.105 bonds (distance) P-C4' energy: -131.323 flat angles C4'-P-C4' energy: -127.052 flat angles P-C4'-P energy: -68.293 tors. eta vs tors. theta energy: -115.168 Dist. restrs. and SS energy: 15.248 (S_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: 25 Temperature: 1.250000 Total energy: -1392.707301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.707301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.925533 (E_RNA) where: Base-Base interactions energy: -911.445 where: short stacking energy: -378.237 Base-Backbone interact. energy: -2.779 local terms energy: -481.701400 where: bonds (distance) C4'-P energy: -115.004 bonds (distance) P-C4' energy: -128.893 flat angles C4'-P-C4' energy: -101.587 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: 3.218 (S_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: -1240.516003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.516003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.351478 (E_RNA) where: Base-Base interactions energy: -824.853 where: short stacking energy: -351.013 Base-Backbone interact. energy: -0.216 local terms energy: -436.282330 where: bonds (distance) C4'-P energy: -96.679 bonds (distance) P-C4' energy: -103.618 flat angles C4'-P-C4' energy: -111.050 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: 20.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1114.531935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.531935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.272568 (E_RNA) where: Base-Base interactions energy: -716.189 where: short stacking energy: -297.382 Base-Backbone interact. energy: 2.020 local terms energy: -432.103747 where: bonds (distance) C4'-P energy: -91.248 bonds (distance) P-C4' energy: -119.706 flat angles C4'-P-C4' energy: -101.703 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 31.741 (S_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: 26 Temperature: 0.900000 Total energy: -2120.131606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.131606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.498735 (E_RNA) where: Base-Base interactions energy: -1389.705 where: short stacking energy: -623.854 Base-Backbone interact. energy: -1.911 local terms energy: -745.883606 where: bonds (distance) C4'-P energy: -136.660 bonds (distance) P-C4' energy: -141.926 flat angles C4'-P-C4' energy: -157.805 flat angles P-C4'-P energy: -109.808 tors. eta vs tors. theta energy: -199.686 Dist. restrs. and SS energy: 17.367 (S_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: 26 Temperature: 0.950000 Total energy: -2089.315423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.315423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.104477 (E_RNA) where: Base-Base interactions energy: -1389.272 where: short stacking energy: -625.830 Base-Backbone interact. energy: -4.392 local terms energy: -718.439857 where: bonds (distance) C4'-P energy: -132.914 bonds (distance) P-C4' energy: -136.088 flat angles C4'-P-C4' energy: -152.236 flat angles P-C4'-P energy: -98.685 tors. eta vs tors. theta energy: -198.517 Dist. restrs. and SS energy: 22.789 (S_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: 26 Temperature: 1.000000 Total energy: -1974.756927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.756927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.276207 (E_RNA) where: Base-Base interactions energy: -1319.595 where: short stacking energy: -567.616 Base-Backbone interact. energy: -0.392 local terms energy: -667.289800 where: bonds (distance) C4'-P energy: -104.259 bonds (distance) P-C4' energy: -145.241 flat angles C4'-P-C4' energy: -162.593 flat angles P-C4'-P energy: -85.932 tors. eta vs tors. theta energy: -169.264 Dist. restrs. and SS energy: 12.519 (S_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: 26 Temperature: 1.050000 Total energy: -1911.034102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.034102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.212872 (E_RNA) where: Base-Base interactions energy: -1282.537 where: short stacking energy: -535.662 Base-Backbone interact. energy: 1.431 local terms energy: -644.106885 where: bonds (distance) C4'-P energy: -132.888 bonds (distance) P-C4' energy: -118.983 flat angles C4'-P-C4' energy: -133.981 flat angles P-C4'-P energy: -108.998 tors. eta vs tors. theta energy: -149.257 Dist. restrs. and SS energy: 14.179 (S_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: 26 Temperature: 1.100000 Total energy: -1713.093370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.093370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.705912 (E_RNA) where: Base-Base interactions energy: -1102.643 where: short stacking energy: -450.981 Base-Backbone interact. energy: -2.486 local terms energy: -621.576767 where: bonds (distance) C4'-P energy: -113.884 bonds (distance) P-C4' energy: -133.225 flat angles C4'-P-C4' energy: -142.291 flat angles P-C4'-P energy: -84.912 tors. eta vs tors. theta energy: -147.266 Dist. restrs. and SS energy: 13.613 (S_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: 26 Temperature: 1.150000 Total energy: -1637.888325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.888325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.019362 (E_RNA) where: Base-Base interactions energy: -1079.577 where: short stacking energy: -472.008 Base-Backbone interact. energy: 6.767 local terms energy: -569.209137 where: bonds (distance) C4'-P energy: -121.368 bonds (distance) P-C4' energy: -125.457 flat angles C4'-P-C4' energy: -135.085 flat angles P-C4'-P energy: -72.895 tors. eta vs tors. theta energy: -114.405 Dist. restrs. and SS energy: 4.131 (S_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: 26 Temperature: 1.200000 Total energy: -1536.091153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.091153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.379645 (E_RNA) where: Base-Base interactions energy: -1012.917 where: short stacking energy: -443.533 Base-Backbone interact. energy: -0.965 local terms energy: -525.497844 where: bonds (distance) C4'-P energy: -110.278 bonds (distance) P-C4' energy: -117.411 flat angles C4'-P-C4' energy: -116.608 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -117.401 Dist. restrs. and SS energy: 3.288 (S_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: 26 Temperature: 1.250000 Total energy: -1395.815389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.815389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.856560 (E_RNA) where: Base-Base interactions energy: -884.404 where: short stacking energy: -407.356 Base-Backbone interact. energy: -2.758 local terms energy: -521.694575 where: bonds (distance) C4'-P energy: -114.801 bonds (distance) P-C4' energy: -110.894 flat angles C4'-P-C4' energy: -117.345 flat angles P-C4'-P energy: -72.179 tors. eta vs tors. theta energy: -106.476 Dist. restrs. and SS energy: 13.041 (S_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: -1294.168400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.168400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.210364 (E_RNA) where: Base-Base interactions energy: -848.425 where: short stacking energy: -379.843 Base-Backbone interact. energy: 0.865 local terms energy: -467.650440 where: bonds (distance) C4'-P energy: -105.176 bonds (distance) P-C4' energy: -99.679 flat angles C4'-P-C4' energy: -120.223 flat angles P-C4'-P energy: -64.916 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: 21.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1112.069463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.069463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.559094 (E_RNA) where: Base-Base interactions energy: -712.061 where: short stacking energy: -308.703 Base-Backbone interact. energy: -1.886 local terms energy: -426.611912 where: bonds (distance) C4'-P energy: -113.533 bonds (distance) P-C4' energy: -124.376 flat angles C4'-P-C4' energy: -95.255 flat angles P-C4'-P energy: -53.604 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 28.490 (S_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: 27 Temperature: 0.900000 Total energy: -2115.151602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.151602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.961643 (E_RNA) where: Base-Base interactions energy: -1400.032 where: short stacking energy: -623.606 Base-Backbone interact. energy: -4.463 local terms energy: -723.465729 where: bonds (distance) C4'-P energy: -146.577 bonds (distance) P-C4' energy: -132.345 flat angles C4'-P-C4' energy: -156.813 flat angles P-C4'-P energy: -110.095 tors. eta vs tors. theta energy: -177.635 Dist. restrs. and SS energy: 12.810 (S_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: 27 Temperature: 0.950000 Total energy: -2070.898421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.898421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.556265 (E_RNA) where: Base-Base interactions energy: -1382.987 where: short stacking energy: -609.896 Base-Backbone interact. energy: -2.419 local terms energy: -709.150570 where: bonds (distance) C4'-P energy: -121.080 bonds (distance) P-C4' energy: -135.784 flat angles C4'-P-C4' energy: -162.271 flat angles P-C4'-P energy: -105.792 tors. eta vs tors. theta energy: -184.224 Dist. restrs. and SS energy: 23.658 (S_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: 27 Temperature: 1.000000 Total energy: -2020.132901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.132901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.140803 (E_RNA) where: Base-Base interactions energy: -1326.614 where: short stacking energy: -600.523 Base-Backbone interact. energy: 0.120 local terms energy: -702.646764 where: bonds (distance) C4'-P energy: -144.381 bonds (distance) P-C4' energy: -133.594 flat angles C4'-P-C4' energy: -159.612 flat angles P-C4'-P energy: -101.708 tors. eta vs tors. theta energy: -163.351 Dist. restrs. and SS energy: 9.008 (S_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: 27 Temperature: 1.050000 Total energy: -1877.950482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.950482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.973979 (E_RNA) where: Base-Base interactions energy: -1248.525 where: short stacking energy: -548.911 Base-Backbone interact. energy: -2.849 local terms energy: -643.599735 where: bonds (distance) C4'-P energy: -111.943 bonds (distance) P-C4' energy: -135.092 flat angles C4'-P-C4' energy: -146.127 flat angles P-C4'-P energy: -84.897 tors. eta vs tors. theta energy: -165.541 Dist. restrs. and SS energy: 17.023 (S_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: 27 Temperature: 1.100000 Total energy: -1723.818599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.818599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.167135 (E_RNA) where: Base-Base interactions energy: -1122.554 where: short stacking energy: -473.453 Base-Backbone interact. energy: 0.161 local terms energy: -615.774364 where: bonds (distance) C4'-P energy: -129.678 bonds (distance) P-C4' energy: -147.359 flat angles C4'-P-C4' energy: -139.804 flat angles P-C4'-P energy: -75.751 tors. eta vs tors. theta energy: -123.181 Dist. restrs. and SS energy: 14.349 (S_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: 27 Temperature: 1.150000 Total energy: -1636.322196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.322196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.890324 (E_RNA) where: Base-Base interactions energy: -1049.920 where: short stacking energy: -443.273 Base-Backbone interact. energy: -1.526 local terms energy: -596.444358 where: bonds (distance) C4'-P energy: -129.392 bonds (distance) P-C4' energy: -124.839 flat angles C4'-P-C4' energy: -126.128 flat angles P-C4'-P energy: -95.938 tors. eta vs tors. theta energy: -120.146 Dist. restrs. and SS energy: 11.568 (S_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: 27 Temperature: 1.200000 Total energy: -1465.852622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.852622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.966047 (E_RNA) where: Base-Base interactions energy: -929.808 where: short stacking energy: -396.398 Base-Backbone interact. energy: 2.165 local terms energy: -547.323246 where: bonds (distance) C4'-P energy: -122.511 bonds (distance) P-C4' energy: -125.855 flat angles C4'-P-C4' energy: -118.473 flat angles P-C4'-P energy: -79.196 tors. eta vs tors. theta energy: -101.288 Dist. restrs. and SS energy: 9.113 (S_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: 27 Temperature: 1.250000 Total energy: -1449.684428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.684428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.922040 (E_RNA) where: Base-Base interactions energy: -964.684 where: short stacking energy: -409.376 Base-Backbone interact. energy: 1.317 local terms energy: -489.555131 where: bonds (distance) C4'-P energy: -108.298 bonds (distance) P-C4' energy: -106.773 flat angles C4'-P-C4' energy: -107.858 flat angles P-C4'-P energy: -73.144 tors. eta vs tors. theta energy: -93.482 Dist. restrs. and SS energy: 3.238 (S_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: -1297.491894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.491894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.819203 (E_RNA) where: Base-Base interactions energy: -822.976 where: short stacking energy: -336.150 Base-Backbone interact. energy: -1.719 local terms energy: -486.124785 where: bonds (distance) C4'-P energy: -96.081 bonds (distance) P-C4' energy: -131.109 flat angles C4'-P-C4' energy: -122.929 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -82.083 Dist. restrs. and SS energy: 13.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1185.150726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.150726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.848596 (E_RNA) where: Base-Base interactions energy: -743.721 where: short stacking energy: -326.913 Base-Backbone interact. energy: 1.694 local terms energy: -463.821547 where: bonds (distance) C4'-P energy: -110.181 bonds (distance) P-C4' energy: -116.040 flat angles C4'-P-C4' energy: -113.173 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 20.698 (S_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: 28 Temperature: 0.900000 Total energy: -2134.545610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.545610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.809359 (E_RNA) where: Base-Base interactions energy: -1404.993 where: short stacking energy: -652.007 Base-Backbone interact. energy: -0.730 local terms energy: -740.086332 where: bonds (distance) C4'-P energy: -143.466 bonds (distance) P-C4' energy: -150.056 flat angles C4'-P-C4' energy: -147.192 flat angles P-C4'-P energy: -106.648 tors. eta vs tors. theta energy: -192.725 Dist. restrs. and SS energy: 11.264 (S_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: 28 Temperature: 0.950000 Total energy: -2098.545535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.545535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.099920 (E_RNA) where: Base-Base interactions energy: -1382.233 where: short stacking energy: -625.979 Base-Backbone interact. energy: -1.970 local terms energy: -735.896921 where: bonds (distance) C4'-P energy: -139.458 bonds (distance) P-C4' energy: -147.637 flat angles C4'-P-C4' energy: -154.464 flat angles P-C4'-P energy: -105.812 tors. eta vs tors. theta energy: -188.526 Dist. restrs. and SS energy: 21.554 (S_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: 28 Temperature: 1.000000 Total energy: -2004.029522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.029522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.865074 (E_RNA) where: Base-Base interactions energy: -1367.645 where: short stacking energy: -591.210 Base-Backbone interact. energy: -3.998 local terms energy: -639.221914 where: bonds (distance) C4'-P energy: -113.982 bonds (distance) P-C4' energy: -126.376 flat angles C4'-P-C4' energy: -142.506 flat angles P-C4'-P energy: -92.883 tors. eta vs tors. theta energy: -163.475 Dist. restrs. and SS energy: 6.836 (S_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: 28 Temperature: 1.050000 Total energy: -1885.011230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.011230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.016272 (E_RNA) where: Base-Base interactions energy: -1272.339 where: short stacking energy: -551.935 Base-Backbone interact. energy: 2.890 local terms energy: -630.567593 where: bonds (distance) C4'-P energy: -114.323 bonds (distance) P-C4' energy: -133.024 flat angles C4'-P-C4' energy: -135.856 flat angles P-C4'-P energy: -94.052 tors. eta vs tors. theta energy: -153.313 Dist. restrs. and SS energy: 15.005 (S_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: 28 Temperature: 1.100000 Total energy: -1730.789205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.789205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.920164 (E_RNA) where: Base-Base interactions energy: -1157.080 where: short stacking energy: -487.382 Base-Backbone interact. energy: 1.859 local terms energy: -593.699066 where: bonds (distance) C4'-P energy: -116.573 bonds (distance) P-C4' energy: -125.757 flat angles C4'-P-C4' energy: -134.263 flat angles P-C4'-P energy: -79.489 tors. eta vs tors. theta energy: -137.617 Dist. restrs. and SS energy: 18.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1623.515580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.515580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.371565 (E_RNA) where: Base-Base interactions energy: -1034.822 where: short stacking energy: -451.859 Base-Backbone interact. energy: -1.130 local terms energy: -595.419823 where: bonds (distance) C4'-P energy: -121.110 bonds (distance) P-C4' energy: -131.326 flat angles C4'-P-C4' energy: -136.476 flat angles P-C4'-P energy: -81.568 tors. eta vs tors. theta energy: -124.940 Dist. restrs. and SS energy: 7.856 (S_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: 28 Temperature: 1.200000 Total energy: -1541.129955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.129955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.872718 (E_RNA) where: Base-Base interactions energy: -993.429 where: short stacking energy: -430.694 Base-Backbone interact. energy: -1.563 local terms energy: -549.879924 where: bonds (distance) C4'-P energy: -121.035 bonds (distance) P-C4' energy: -102.267 flat angles C4'-P-C4' energy: -133.289 flat angles P-C4'-P energy: -94.467 tors. eta vs tors. theta energy: -98.823 Dist. restrs. and SS energy: 3.743 (S_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: 28 Temperature: 1.250000 Total energy: -1407.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.912482 (E_RNA) where: Base-Base interactions energy: -903.851 where: short stacking energy: -397.529 Base-Backbone interact. energy: -1.384 local terms energy: -504.677021 where: bonds (distance) C4'-P energy: -117.976 bonds (distance) P-C4' energy: -117.824 flat angles C4'-P-C4' energy: -113.927 flat angles P-C4'-P energy: -65.173 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: 2.109 (S_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: -1279.274959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.274959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.667364 (E_RNA) where: Base-Base interactions energy: -807.412 where: short stacking energy: -343.187 Base-Backbone interact. energy: 0.855 local terms energy: -497.110409 where: bonds (distance) C4'-P energy: -119.893 bonds (distance) P-C4' energy: -124.371 flat angles C4'-P-C4' energy: -110.418 flat angles P-C4'-P energy: -61.528 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: 24.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1130.554663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.554663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.183044 (E_RNA) where: Base-Base interactions energy: -711.900 where: short stacking energy: -310.484 Base-Backbone interact. energy: 2.511 local terms energy: -454.794429 where: bonds (distance) C4'-P energy: -110.750 bonds (distance) P-C4' energy: -118.370 flat angles C4'-P-C4' energy: -91.467 flat angles P-C4'-P energy: -71.119 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 33.628 (S_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: 29 Temperature: 0.900000 Total energy: -2145.864468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.864468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.302039 (E_RNA) where: Base-Base interactions energy: -1439.601 where: short stacking energy: -628.895 Base-Backbone interact. energy: -3.381 local terms energy: -711.320005 where: bonds (distance) C4'-P energy: -132.212 bonds (distance) P-C4' energy: -142.157 flat angles C4'-P-C4' energy: -155.717 flat angles P-C4'-P energy: -96.009 tors. eta vs tors. theta energy: -185.225 Dist. restrs. and SS energy: 8.438 (S_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: 29 Temperature: 0.950000 Total energy: -2120.522609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.522609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.836556 (E_RNA) where: Base-Base interactions energy: -1426.475 where: short stacking energy: -635.929 Base-Backbone interact. energy: -3.615 local terms energy: -711.746541 where: bonds (distance) C4'-P energy: -133.329 bonds (distance) P-C4' energy: -129.559 flat angles C4'-P-C4' energy: -152.050 flat angles P-C4'-P energy: -101.657 tors. eta vs tors. theta energy: -195.152 Dist. restrs. and SS energy: 21.314 (S_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: 29 Temperature: 1.000000 Total energy: -1987.858723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.858723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.855121 (E_RNA) where: Base-Base interactions energy: -1340.905 where: short stacking energy: -580.334 Base-Backbone interact. energy: -1.244 local terms energy: -657.706889 where: bonds (distance) C4'-P energy: -132.913 bonds (distance) P-C4' energy: -120.474 flat angles C4'-P-C4' energy: -146.113 flat angles P-C4'-P energy: -82.548 tors. eta vs tors. theta energy: -175.658 Dist. restrs. and SS energy: 11.996 (S_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: 29 Temperature: 1.050000 Total energy: -1894.406960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.406960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.372028 (E_RNA) where: Base-Base interactions energy: -1247.915 where: short stacking energy: -556.348 Base-Backbone interact. energy: -1.001 local terms energy: -662.456498 where: bonds (distance) C4'-P energy: -129.682 bonds (distance) P-C4' energy: -117.117 flat angles C4'-P-C4' energy: -154.889 flat angles P-C4'-P energy: -97.716 tors. eta vs tors. theta energy: -163.052 Dist. restrs. and SS energy: 16.965 (S_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: 29 Temperature: 1.100000 Total energy: -1760.658936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.658936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.429851 (E_RNA) where: Base-Base interactions energy: -1136.490 where: short stacking energy: -491.462 Base-Backbone interact. energy: 0.993 local terms energy: -636.932812 where: bonds (distance) C4'-P energy: -142.915 bonds (distance) P-C4' energy: -126.127 flat angles C4'-P-C4' energy: -130.577 flat angles P-C4'-P energy: -88.048 tors. eta vs tors. theta energy: -149.265 Dist. restrs. and SS energy: 11.771 (S_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: 29 Temperature: 1.150000 Total energy: -1592.313536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.313536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.393016 (E_RNA) where: Base-Base interactions energy: -1034.068 where: short stacking energy: -428.453 Base-Backbone interact. energy: 1.914 local terms energy: -571.238648 where: bonds (distance) C4'-P energy: -125.070 bonds (distance) P-C4' energy: -130.397 flat angles C4'-P-C4' energy: -119.923 flat angles P-C4'-P energy: -84.371 tors. eta vs tors. theta energy: -111.477 Dist. restrs. and SS energy: 11.079 (S_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: 29 Temperature: 1.200000 Total energy: -1507.678577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.678577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.293080 (E_RNA) where: Base-Base interactions energy: -976.317 where: short stacking energy: -413.006 Base-Backbone interact. energy: -1.608 local terms energy: -531.367685 where: bonds (distance) C4'-P energy: -115.042 bonds (distance) P-C4' energy: -118.573 flat angles C4'-P-C4' energy: -118.864 flat angles P-C4'-P energy: -74.895 tors. eta vs tors. theta energy: -103.993 Dist. restrs. and SS energy: 1.615 (S_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: 29 Temperature: 1.250000 Total energy: -1385.999847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.999847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.162023 (E_RNA) where: Base-Base interactions energy: -878.726 where: short stacking energy: -375.836 Base-Backbone interact. energy: -2.712 local terms energy: -508.724253 where: bonds (distance) C4'-P energy: -120.216 bonds (distance) P-C4' energy: -114.430 flat angles C4'-P-C4' energy: -118.812 flat angles P-C4'-P energy: -74.612 tors. eta vs tors. theta energy: -80.655 Dist. restrs. and SS energy: 4.162 (S_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: -1321.776152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.776152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.867462 (E_RNA) where: Base-Base interactions energy: -863.524 where: short stacking energy: -370.960 Base-Backbone interact. energy: 1.831 local terms energy: -472.175174 where: bonds (distance) C4'-P energy: -120.690 bonds (distance) P-C4' energy: -113.746 flat angles C4'-P-C4' energy: -101.557 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -83.721 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1148.738248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.738248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.709000 (E_RNA) where: Base-Base interactions energy: -753.808 where: short stacking energy: -341.560 Base-Backbone interact. energy: 2.731 local terms energy: -417.631711 where: bonds (distance) C4'-P energy: -80.981 bonds (distance) P-C4' energy: -101.225 flat angles C4'-P-C4' energy: -114.774 flat angles P-C4'-P energy: -61.482 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 19.971 (S_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: 30 Temperature: 0.900000 Total energy: -2140.903947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.903947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.805742 (E_RNA) where: Base-Base interactions energy: -1450.461 where: short stacking energy: -638.752 Base-Backbone interact. energy: -2.103 local terms energy: -711.242295 where: bonds (distance) C4'-P energy: -122.730 bonds (distance) P-C4' energy: -136.285 flat angles C4'-P-C4' energy: -148.921 flat angles P-C4'-P energy: -104.594 tors. eta vs tors. theta energy: -198.712 Dist. restrs. and SS energy: 22.902 (S_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: 30 Temperature: 0.950000 Total energy: -2074.472054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.472054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.111947 (E_RNA) where: Base-Base interactions energy: -1361.846 where: short stacking energy: -635.290 Base-Backbone interact. energy: -1.856 local terms energy: -722.409826 where: bonds (distance) C4'-P energy: -120.422 bonds (distance) P-C4' energy: -160.899 flat angles C4'-P-C4' energy: -155.656 flat angles P-C4'-P energy: -92.563 tors. eta vs tors. theta energy: -192.870 Dist. restrs. and SS energy: 11.640 (S_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: 30 Temperature: 1.000000 Total energy: -2048.420754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.420754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.329198 (E_RNA) where: Base-Base interactions energy: -1397.933 where: short stacking energy: -573.843 Base-Backbone interact. energy: 0.291 local terms energy: -665.687370 where: bonds (distance) C4'-P energy: -125.821 bonds (distance) P-C4' energy: -142.919 flat angles C4'-P-C4' energy: -135.112 flat angles P-C4'-P energy: -91.060 tors. eta vs tors. theta energy: -170.775 Dist. restrs. and SS energy: 14.908 (S_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: 30 Temperature: 1.050000 Total energy: -1909.977383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.977383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.787788 (E_RNA) where: Base-Base interactions energy: -1255.560 where: short stacking energy: -521.466 Base-Backbone interact. energy: -0.087 local terms energy: -669.141062 where: bonds (distance) C4'-P energy: -146.480 bonds (distance) P-C4' energy: -134.062 flat angles C4'-P-C4' energy: -143.917 flat angles P-C4'-P energy: -92.848 tors. eta vs tors. theta energy: -151.835 Dist. restrs. and SS energy: 14.810 (S_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: 30 Temperature: 1.100000 Total energy: -1736.987615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.987615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.174193 (E_RNA) where: Base-Base interactions energy: -1146.165 where: short stacking energy: -484.535 Base-Backbone interact. energy: -2.604 local terms energy: -605.404900 where: bonds (distance) C4'-P energy: -129.776 bonds (distance) P-C4' energy: -122.677 flat angles C4'-P-C4' energy: -139.251 flat angles P-C4'-P energy: -78.158 tors. eta vs tors. theta energy: -135.542 Dist. restrs. and SS energy: 17.187 (S_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: 30 Temperature: 1.150000 Total energy: -1625.101081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.101081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.543557 (E_RNA) where: Base-Base interactions energy: -1102.910 where: short stacking energy: -461.512 Base-Backbone interact. energy: -0.210 local terms energy: -528.423156 where: bonds (distance) C4'-P energy: -108.370 bonds (distance) P-C4' energy: -108.289 flat angles C4'-P-C4' energy: -112.273 flat angles P-C4'-P energy: -77.055 tors. eta vs tors. theta energy: -122.435 Dist. restrs. and SS energy: 6.442 (S_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: 30 Temperature: 1.200000 Total energy: -1531.875347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.875347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.917739 (E_RNA) where: Base-Base interactions energy: -987.546 where: short stacking energy: -419.975 Base-Backbone interact. energy: 1.892 local terms energy: -552.263382 where: bonds (distance) C4'-P energy: -118.606 bonds (distance) P-C4' energy: -117.330 flat angles C4'-P-C4' energy: -127.304 flat angles P-C4'-P energy: -80.482 tors. eta vs tors. theta energy: -108.541 Dist. restrs. and SS energy: 6.042 (S_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: 30 Temperature: 1.250000 Total energy: -1462.757628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.757628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.213358 (E_RNA) where: Base-Base interactions energy: -946.418 where: short stacking energy: -406.960 Base-Backbone interact. energy: -2.508 local terms energy: -516.287675 where: bonds (distance) C4'-P energy: -126.411 bonds (distance) P-C4' energy: -101.519 flat angles C4'-P-C4' energy: -117.958 flat angles P-C4'-P energy: -70.632 tors. eta vs tors. theta energy: -99.768 Dist. restrs. and SS energy: 2.456 (S_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: -1314.472213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.472213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.788678 (E_RNA) where: Base-Base interactions energy: -855.113 where: short stacking energy: -382.657 Base-Backbone interact. energy: 6.869 local terms energy: -482.544372 where: bonds (distance) C4'-P energy: -98.620 bonds (distance) P-C4' energy: -110.544 flat angles C4'-P-C4' energy: -115.966 flat angles P-C4'-P energy: -70.569 tors. eta vs tors. theta energy: -86.846 Dist. restrs. and SS energy: 16.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1097.072877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.072877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.207762 (E_RNA) where: Base-Base interactions energy: -720.998 where: short stacking energy: -283.439 Base-Backbone interact. energy: 5.827 local terms energy: -416.036490 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -103.070 flat angles C4'-P-C4' energy: -98.574 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 34.135 (S_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: 31 Temperature: 0.900000 Total energy: -2182.030200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.030200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.985591 (E_RNA) where: Base-Base interactions energy: -1462.183 where: short stacking energy: -664.121 Base-Backbone interact. energy: -1.429 local terms energy: -737.373723 where: bonds (distance) C4'-P energy: -148.873 bonds (distance) P-C4' energy: -134.370 flat angles C4'-P-C4' energy: -152.528 flat angles P-C4'-P energy: -109.141 tors. eta vs tors. theta energy: -192.462 Dist. restrs. and SS energy: 18.955 (S_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: 31 Temperature: 0.950000 Total energy: -2086.053096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.053096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.539947 (E_RNA) where: Base-Base interactions energy: -1412.476 where: short stacking energy: -614.619 Base-Backbone interact. energy: -4.731 local terms energy: -682.332720 where: bonds (distance) C4'-P energy: -136.108 bonds (distance) P-C4' energy: -120.018 flat angles C4'-P-C4' energy: -148.998 flat angles P-C4'-P energy: -100.595 tors. eta vs tors. theta energy: -176.614 Dist. restrs. and SS energy: 13.487 (S_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: 31 Temperature: 1.000000 Total energy: -2045.934960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.934960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.636424 (E_RNA) where: Base-Base interactions energy: -1381.116 where: short stacking energy: -622.446 Base-Backbone interact. energy: -1.712 local terms energy: -671.808304 where: bonds (distance) C4'-P energy: -120.948 bonds (distance) P-C4' energy: -140.167 flat angles C4'-P-C4' energy: -144.848 flat angles P-C4'-P energy: -91.326 tors. eta vs tors. theta energy: -174.520 Dist. restrs. and SS energy: 8.701 (S_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: 31 Temperature: 1.050000 Total energy: -1931.657781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.657781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.837467 (E_RNA) where: Base-Base interactions energy: -1307.009 where: short stacking energy: -584.267 Base-Backbone interact. energy: -3.786 local terms energy: -638.042358 where: bonds (distance) C4'-P energy: -112.767 bonds (distance) P-C4' energy: -125.701 flat angles C4'-P-C4' energy: -141.458 flat angles P-C4'-P energy: -80.675 tors. eta vs tors. theta energy: -177.441 Dist. restrs. and SS energy: 17.180 (S_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: -1760.759006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.759006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.384206 (E_RNA) where: Base-Base interactions energy: -1208.298 where: short stacking energy: -507.060 Base-Backbone interact. energy: -4.421 local terms energy: -564.664730 where: bonds (distance) C4'-P energy: -104.428 bonds (distance) P-C4' energy: -130.518 flat angles C4'-P-C4' energy: -130.156 flat angles P-C4'-P energy: -75.451 tors. eta vs tors. theta energy: -124.112 Dist. restrs. and SS energy: 16.625 (S_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: 31 Temperature: 1.150000 Total energy: -1584.515015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.515015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.221220 (E_RNA) where: Base-Base interactions energy: -1032.209 where: short stacking energy: -437.012 Base-Backbone interact. energy: -4.421 local terms energy: -555.590904 where: bonds (distance) C4'-P energy: -120.317 bonds (distance) P-C4' energy: -127.007 flat angles C4'-P-C4' energy: -125.963 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: -100.642 Dist. restrs. and SS energy: 7.706 (S_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: -1505.387798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.387798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.852986 (E_RNA) where: Base-Base interactions energy: -1009.858 where: short stacking energy: -434.425 Base-Backbone interact. energy: -3.501 local terms energy: -493.493923 where: bonds (distance) C4'-P energy: -95.513 bonds (distance) P-C4' energy: -111.693 flat angles C4'-P-C4' energy: -111.815 flat angles P-C4'-P energy: -72.938 tors. eta vs tors. theta energy: -101.534 Dist. restrs. and SS energy: 1.465 (S_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: 31 Temperature: 1.250000 Total energy: -1465.972456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.972456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.138188 (E_RNA) where: Base-Base interactions energy: -964.317 where: short stacking energy: -427.753 Base-Backbone interact. energy: -0.721 local terms energy: -505.100501 where: bonds (distance) C4'-P energy: -102.368 bonds (distance) P-C4' energy: -134.730 flat angles C4'-P-C4' energy: -106.639 flat angles P-C4'-P energy: -64.192 tors. eta vs tors. theta energy: -97.172 Dist. restrs. and SS energy: 4.166 (S_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: -1296.985210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.985210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.359880 (E_RNA) where: Base-Base interactions energy: -811.778 where: short stacking energy: -341.385 Base-Backbone interact. energy: 0.599 local terms energy: -503.180730 where: bonds (distance) C4'-P energy: -120.230 bonds (distance) P-C4' energy: -105.145 flat angles C4'-P-C4' energy: -112.774 flat angles P-C4'-P energy: -71.613 tors. eta vs tors. theta energy: -93.419 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1120.427837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.427837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.803509 (E_RNA) where: Base-Base interactions energy: -697.856 where: short stacking energy: -300.300 Base-Backbone interact. energy: -6.824 local terms energy: -453.123596 where: bonds (distance) C4'-P energy: -108.928 bonds (distance) P-C4' energy: -117.078 flat angles C4'-P-C4' energy: -123.362 flat angles P-C4'-P energy: -65.086 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 37.376 (S_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: 32 Temperature: 0.900000 Total energy: -2184.395245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.395245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.403833 (E_RNA) where: Base-Base interactions energy: -1462.534 where: short stacking energy: -669.852 Base-Backbone interact. energy: -3.578 local terms energy: -737.292438 where: bonds (distance) C4'-P energy: -131.016 bonds (distance) P-C4' energy: -141.356 flat angles C4'-P-C4' energy: -158.461 flat angles P-C4'-P energy: -97.068 tors. eta vs tors. theta energy: -209.392 Dist. restrs. and SS energy: 19.009 (S_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: 32 Temperature: 0.950000 Total energy: -2103.006294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.006294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.104827 (E_RNA) where: Base-Base interactions energy: -1420.182 where: short stacking energy: -609.023 Base-Backbone interact. energy: -3.042 local terms energy: -694.881410 where: bonds (distance) C4'-P energy: -142.881 bonds (distance) P-C4' energy: -123.007 flat angles C4'-P-C4' energy: -152.521 flat angles P-C4'-P energy: -100.122 tors. eta vs tors. theta energy: -176.350 Dist. restrs. and SS energy: 15.099 (S_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: 32 Temperature: 1.000000 Total energy: -1972.394656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.394656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.325243 (E_RNA) where: Base-Base interactions energy: -1289.778 where: short stacking energy: -553.827 Base-Backbone interact. energy: 0.878 local terms energy: -691.425541 where: bonds (distance) C4'-P energy: -130.717 bonds (distance) P-C4' energy: -155.718 flat angles C4'-P-C4' energy: -153.176 flat angles P-C4'-P energy: -88.365 tors. eta vs tors. theta energy: -163.450 Dist. restrs. and SS energy: 7.931 (S_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: 32 Temperature: 1.050000 Total energy: -1889.685624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.685624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.012069 (E_RNA) where: Base-Base interactions energy: -1248.575 where: short stacking energy: -535.160 Base-Backbone interact. energy: 2.645 local terms energy: -657.082195 where: bonds (distance) C4'-P energy: -123.532 bonds (distance) P-C4' energy: -138.916 flat angles C4'-P-C4' energy: -140.132 flat angles P-C4'-P energy: -96.954 tors. eta vs tors. theta energy: -157.548 Dist. restrs. and SS energy: 13.326 (S_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: -1759.726045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.726045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.812191 (E_RNA) where: Base-Base interactions energy: -1172.651 where: short stacking energy: -501.632 Base-Backbone interact. energy: 0.003 local terms energy: -605.163955 where: bonds (distance) C4'-P energy: -111.166 bonds (distance) P-C4' energy: -127.553 flat angles C4'-P-C4' energy: -141.820 flat angles P-C4'-P energy: -87.756 tors. eta vs tors. theta energy: -136.869 Dist. restrs. and SS energy: 18.086 (S_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: 32 Temperature: 1.150000 Total energy: -1551.701105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.701105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.467545 (E_RNA) where: Base-Base interactions energy: -1062.100 where: short stacking energy: -423.216 Base-Backbone interact. energy: -1.413 local terms energy: -499.954717 where: bonds (distance) C4'-P energy: -121.014 bonds (distance) P-C4' energy: -107.629 flat angles C4'-P-C4' energy: -110.685 flat angles P-C4'-P energy: -80.341 tors. eta vs tors. theta energy: -80.285 Dist. restrs. and SS energy: 11.766 (S_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: -1519.994693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.994693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.713002 (E_RNA) where: Base-Base interactions energy: -1046.748 where: short stacking energy: -434.691 Base-Backbone interact. energy: -0.641 local terms energy: -475.323735 where: bonds (distance) C4'-P energy: -106.291 bonds (distance) P-C4' energy: -110.295 flat angles C4'-P-C4' energy: -114.201 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -93.917 Dist. restrs. and SS energy: 2.718 (S_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: 32 Temperature: 1.250000 Total energy: -1404.689714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.689714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.402375 (E_RNA) where: Base-Base interactions energy: -886.659 where: short stacking energy: -395.895 Base-Backbone interact. energy: -1.615 local terms energy: -521.127625 where: bonds (distance) C4'-P energy: -106.999 bonds (distance) P-C4' energy: -116.914 flat angles C4'-P-C4' energy: -119.531 flat angles P-C4'-P energy: -80.706 tors. eta vs tors. theta energy: -96.977 Dist. restrs. and SS energy: 4.713 (S_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: -1301.101516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.101516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.787313 (E_RNA) where: Base-Base interactions energy: -838.421 where: short stacking energy: -390.082 Base-Backbone interact. energy: 13.693 local terms energy: -501.059503 where: bonds (distance) C4'-P energy: -107.693 bonds (distance) P-C4' energy: -111.109 flat angles C4'-P-C4' energy: -113.428 flat angles P-C4'-P energy: -82.229 tors. eta vs tors. theta energy: -86.600 Dist. restrs. and SS energy: 24.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1126.354517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.354517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.803600 (E_RNA) where: Base-Base interactions energy: -737.796 where: short stacking energy: -298.911 Base-Backbone interact. energy: 2.324 local terms energy: -410.331396 where: bonds (distance) C4'-P energy: -107.036 bonds (distance) P-C4' energy: -102.137 flat angles C4'-P-C4' energy: -123.259 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 19.449 (S_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: 33 Temperature: 0.900000 Total energy: -2189.771128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.771128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.846380 (E_RNA) where: Base-Base interactions energy: -1478.605 where: short stacking energy: -652.285 Base-Backbone interact. energy: 0.330 local terms energy: -733.570726 where: bonds (distance) C4'-P energy: -128.455 bonds (distance) P-C4' energy: -153.240 flat angles C4'-P-C4' energy: -143.921 flat angles P-C4'-P energy: -114.655 tors. eta vs tors. theta energy: -193.300 Dist. restrs. and SS energy: 22.075 (S_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: 33 Temperature: 0.950000 Total energy: -2142.720171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.720171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.551776 (E_RNA) where: Base-Base interactions energy: -1443.983 where: short stacking energy: -623.015 Base-Backbone interact. energy: -0.811 local terms energy: -712.757997 where: bonds (distance) C4'-P energy: -139.038 bonds (distance) P-C4' energy: -144.000 flat angles C4'-P-C4' energy: -166.453 flat angles P-C4'-P energy: -85.859 tors. eta vs tors. theta energy: -177.408 Dist. restrs. and SS energy: 14.832 (S_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: 33 Temperature: 1.000000 Total energy: -2016.030665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.030665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.470634 (E_RNA) where: Base-Base interactions energy: -1335.572 where: short stacking energy: -591.359 Base-Backbone interact. energy: 0.999 local terms energy: -688.897629 where: bonds (distance) C4'-P energy: -134.607 bonds (distance) P-C4' energy: -149.627 flat angles C4'-P-C4' energy: -135.488 flat angles P-C4'-P energy: -102.815 tors. eta vs tors. theta energy: -166.361 Dist. restrs. and SS energy: 7.440 (S_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: 33 Temperature: 1.050000 Total energy: -1872.882412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.882412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.219929 (E_RNA) where: Base-Base interactions energy: -1244.183 where: short stacking energy: -546.259 Base-Backbone interact. energy: -3.838 local terms energy: -641.198368 where: bonds (distance) C4'-P energy: -111.194 bonds (distance) P-C4' energy: -129.653 flat angles C4'-P-C4' energy: -142.794 flat angles P-C4'-P energy: -92.965 tors. eta vs tors. theta energy: -164.592 Dist. restrs. and SS energy: 16.338 (S_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: -1755.898662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.898662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.491441 (E_RNA) where: Base-Base interactions energy: -1169.229 where: short stacking energy: -498.963 Base-Backbone interact. energy: -1.657 local terms energy: -601.605041 where: bonds (distance) C4'-P energy: -124.572 bonds (distance) P-C4' energy: -109.281 flat angles C4'-P-C4' energy: -148.807 flat angles P-C4'-P energy: -84.983 tors. eta vs tors. theta energy: -133.962 Dist. restrs. and SS energy: 16.593 (S_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: 33 Temperature: 1.150000 Total energy: -1594.162454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.162454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.031846 (E_RNA) where: Base-Base interactions energy: -1038.028 where: short stacking energy: -478.072 Base-Backbone interact. energy: -2.899 local terms energy: -562.104801 where: bonds (distance) C4'-P energy: -131.527 bonds (distance) P-C4' energy: -113.152 flat angles C4'-P-C4' energy: -115.626 flat angles P-C4'-P energy: -71.290 tors. eta vs tors. theta energy: -130.509 Dist. restrs. and SS energy: 8.869 (S_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: 33 Temperature: 1.200000 Total energy: -1428.180604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.180604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.716936 (E_RNA) where: Base-Base interactions energy: -923.073 where: short stacking energy: -397.542 Base-Backbone interact. energy: -2.129 local terms energy: -511.514904 where: bonds (distance) C4'-P energy: -102.212 bonds (distance) P-C4' energy: -132.585 flat angles C4'-P-C4' energy: -115.636 flat angles P-C4'-P energy: -83.316 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: 8.536 (S_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: 33 Temperature: 1.250000 Total energy: -1437.060966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.060966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.816450 (E_RNA) where: Base-Base interactions energy: -922.917 where: short stacking energy: -404.069 Base-Backbone interact. energy: -0.442 local terms energy: -515.457769 where: bonds (distance) C4'-P energy: -117.319 bonds (distance) P-C4' energy: -105.305 flat angles C4'-P-C4' energy: -117.272 flat angles P-C4'-P energy: -72.309 tors. eta vs tors. theta energy: -103.253 Dist. restrs. and SS energy: 1.755 (S_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: -1276.465566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.465566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.846578 (E_RNA) where: Base-Base interactions energy: -800.275 where: short stacking energy: -320.875 Base-Backbone interact. energy: 1.301 local terms energy: -486.872668 where: bonds (distance) C4'-P energy: -106.163 bonds (distance) P-C4' energy: -113.561 flat angles C4'-P-C4' energy: -131.392 flat angles P-C4'-P energy: -79.929 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1113.240300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.240300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.344632 (E_RNA) where: Base-Base interactions energy: -721.396 where: short stacking energy: -300.751 Base-Backbone interact. energy: 1.901 local terms energy: -429.850062 where: bonds (distance) C4'-P energy: -97.466 bonds (distance) P-C4' energy: -114.938 flat angles C4'-P-C4' energy: -103.543 flat angles P-C4'-P energy: -54.974 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 36.104 (S_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: 34 Temperature: 0.900000 Total energy: -2157.980109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.980109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.590649 (E_RNA) where: Base-Base interactions energy: -1458.482 where: short stacking energy: -627.183 Base-Backbone interact. energy: -3.239 local terms energy: -711.870027 where: bonds (distance) C4'-P energy: -122.146 bonds (distance) P-C4' energy: -141.060 flat angles C4'-P-C4' energy: -152.683 flat angles P-C4'-P energy: -106.448 tors. eta vs tors. theta energy: -189.533 Dist. restrs. and SS energy: 15.611 (S_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: -2163.579264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.579264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.006871 (E_RNA) where: Base-Base interactions energy: -1459.240 where: short stacking energy: -652.604 Base-Backbone interact. energy: -0.786 local terms energy: -722.980337 where: bonds (distance) C4'-P energy: -132.572 bonds (distance) P-C4' energy: -132.898 flat angles C4'-P-C4' energy: -160.179 flat angles P-C4'-P energy: -93.188 tors. eta vs tors. theta energy: -204.143 Dist. restrs. and SS energy: 19.428 (S_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: 34 Temperature: 1.000000 Total energy: -1994.123085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.123085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.264913 (E_RNA) where: Base-Base interactions energy: -1313.205 where: short stacking energy: -574.078 Base-Backbone interact. energy: -1.400 local terms energy: -686.660390 where: bonds (distance) C4'-P energy: -132.329 bonds (distance) P-C4' energy: -137.516 flat angles C4'-P-C4' energy: -154.947 flat angles P-C4'-P energy: -90.576 tors. eta vs tors. theta energy: -171.292 Dist. restrs. and SS energy: 7.142 (S_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: 34 Temperature: 1.050000 Total energy: -1879.170982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.170982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.430875 (E_RNA) where: Base-Base interactions energy: -1249.206 where: short stacking energy: -552.795 Base-Backbone interact. energy: -4.197 local terms energy: -640.028003 where: bonds (distance) C4'-P energy: -127.942 bonds (distance) P-C4' energy: -136.833 flat angles C4'-P-C4' energy: -139.116 flat angles P-C4'-P energy: -92.852 tors. eta vs tors. theta energy: -143.286 Dist. restrs. and SS energy: 14.260 (S_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: -1772.182239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.182239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.701323 (E_RNA) where: Base-Base interactions energy: -1188.334 where: short stacking energy: -503.129 Base-Backbone interact. energy: 2.425 local terms energy: -595.792654 where: bonds (distance) C4'-P energy: -103.984 bonds (distance) P-C4' energy: -128.272 flat angles C4'-P-C4' energy: -146.385 flat angles P-C4'-P energy: -70.606 tors. eta vs tors. theta energy: -146.545 Dist. restrs. and SS energy: 9.519 (S_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: 34 Temperature: 1.150000 Total energy: -1644.927688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.927688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.556397 (E_RNA) where: Base-Base interactions energy: -1045.875 where: short stacking energy: -456.269 Base-Backbone interact. energy: -3.561 local terms energy: -597.120550 where: bonds (distance) C4'-P energy: -123.339 bonds (distance) P-C4' energy: -127.565 flat angles C4'-P-C4' energy: -135.309 flat angles P-C4'-P energy: -86.103 tors. eta vs tors. theta energy: -124.805 Dist. restrs. and SS energy: 1.629 (S_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: 34 Temperature: 1.200000 Total energy: -1520.506450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.506450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.295765 (E_RNA) where: Base-Base interactions energy: -968.095 where: short stacking energy: -401.504 Base-Backbone interact. energy: -4.467 local terms energy: -553.734254 where: bonds (distance) C4'-P energy: -108.763 bonds (distance) P-C4' energy: -113.434 flat angles C4'-P-C4' energy: -136.281 flat angles P-C4'-P energy: -89.674 tors. eta vs tors. theta energy: -105.582 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1331.380722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.380722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.306768 (E_RNA) where: Base-Base interactions energy: -839.362 where: short stacking energy: -349.276 Base-Backbone interact. energy: -1.753 local terms energy: -495.191834 where: bonds (distance) C4'-P energy: -105.160 bonds (distance) P-C4' energy: -116.210 flat angles C4'-P-C4' energy: -109.529 flat angles P-C4'-P energy: -78.577 tors. eta vs tors. theta energy: -85.716 Dist. restrs. and SS energy: 4.926 (S_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: -1268.672841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.672841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.757298 (E_RNA) where: Base-Base interactions energy: -817.257 where: short stacking energy: -318.075 Base-Backbone interact. energy: -0.820 local terms energy: -480.680722 where: bonds (distance) C4'-P energy: -122.971 bonds (distance) P-C4' energy: -116.027 flat angles C4'-P-C4' energy: -103.722 flat angles P-C4'-P energy: -72.080 tors. eta vs tors. theta energy: -65.881 Dist. restrs. and SS energy: 30.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1168.403146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.403146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.184302 (E_RNA) where: Base-Base interactions energy: -760.881 where: short stacking energy: -286.836 Base-Backbone interact. energy: -1.382 local terms energy: -429.921604 where: bonds (distance) C4'-P energy: -119.805 bonds (distance) P-C4' energy: -115.332 flat angles C4'-P-C4' energy: -91.108 flat angles P-C4'-P energy: -66.602 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 23.781 (S_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: 35 Temperature: 0.900000 Total energy: -2195.578687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.578687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.210062 (E_RNA) where: Base-Base interactions energy: -1489.675 where: short stacking energy: -619.605 Base-Backbone interact. energy: -0.514 local terms energy: -722.021608 where: bonds (distance) C4'-P energy: -145.104 bonds (distance) P-C4' energy: -142.434 flat angles C4'-P-C4' energy: -152.415 flat angles P-C4'-P energy: -105.401 tors. eta vs tors. theta energy: -176.668 Dist. restrs. and SS energy: 16.631 (S_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: 35 Temperature: 0.950000 Total energy: -2145.810699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.810699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.256094 (E_RNA) where: Base-Base interactions energy: -1463.656 where: short stacking energy: -640.262 Base-Backbone interact. energy: -2.037 local terms energy: -699.562950 where: bonds (distance) C4'-P energy: -126.702 bonds (distance) P-C4' energy: -138.355 flat angles C4'-P-C4' energy: -152.026 flat angles P-C4'-P energy: -86.923 tors. eta vs tors. theta energy: -195.556 Dist. restrs. and SS energy: 19.445 (S_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: 35 Temperature: 1.000000 Total energy: -2015.199170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.199170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.516343 (E_RNA) where: Base-Base interactions energy: -1345.648 where: short stacking energy: -583.850 Base-Backbone interact. energy: 0.517 local terms energy: -676.385245 where: bonds (distance) C4'-P energy: -135.134 bonds (distance) P-C4' energy: -138.349 flat angles C4'-P-C4' energy: -150.365 flat angles P-C4'-P energy: -91.036 tors. eta vs tors. theta energy: -161.502 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1850.770121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.770121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.335152 (E_RNA) where: Base-Base interactions energy: -1238.171 where: short stacking energy: -542.013 Base-Backbone interact. energy: 0.121 local terms energy: -623.284866 where: bonds (distance) C4'-P energy: -126.920 bonds (distance) P-C4' energy: -121.554 flat angles C4'-P-C4' energy: -139.071 flat angles P-C4'-P energy: -84.666 tors. eta vs tors. theta energy: -151.074 Dist. restrs. and SS energy: 10.565 (S_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: 35 Temperature: 1.100000 Total energy: -1729.916022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.916022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.787445 (E_RNA) where: Base-Base interactions energy: -1141.955 where: short stacking energy: -484.745 Base-Backbone interact. energy: -2.564 local terms energy: -597.268497 where: bonds (distance) C4'-P energy: -122.393 bonds (distance) P-C4' energy: -107.471 flat angles C4'-P-C4' energy: -138.835 flat angles P-C4'-P energy: -87.509 tors. eta vs tors. theta energy: -141.061 Dist. restrs. and SS energy: 11.871 (S_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: 35 Temperature: 1.150000 Total energy: -1631.947830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.947830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.829936 (E_RNA) where: Base-Base interactions energy: -1048.713 where: short stacking energy: -447.053 Base-Backbone interact. energy: -3.440 local terms energy: -580.677530 where: bonds (distance) C4'-P energy: -128.432 bonds (distance) P-C4' energy: -105.885 flat angles C4'-P-C4' energy: -137.523 flat angles P-C4'-P energy: -90.766 tors. eta vs tors. theta energy: -118.071 Dist. restrs. and SS energy: 0.882 (S_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: 35 Temperature: 1.200000 Total energy: -1494.540103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.540103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.388068 (E_RNA) where: Base-Base interactions energy: -960.471 where: short stacking energy: -414.327 Base-Backbone interact. energy: 2.296 local terms energy: -538.213146 where: bonds (distance) C4'-P energy: -121.044 bonds (distance) P-C4' energy: -111.837 flat angles C4'-P-C4' energy: -118.098 flat angles P-C4'-P energy: -74.677 tors. eta vs tors. theta energy: -112.556 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1309.296455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.296455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.212550 (E_RNA) where: Base-Base interactions energy: -840.818 where: short stacking energy: -355.583 Base-Backbone interact. energy: -2.335 local terms energy: -471.059046 where: bonds (distance) C4'-P energy: -100.216 bonds (distance) P-C4' energy: -121.505 flat angles C4'-P-C4' energy: -106.968 flat angles P-C4'-P energy: -69.856 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: 4.916 (S_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: -1329.734654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.734654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.267252 (E_RNA) where: Base-Base interactions energy: -850.758 where: short stacking energy: -370.603 Base-Backbone interact. energy: -1.969 local terms energy: -493.540680 where: bonds (distance) C4'-P energy: -125.160 bonds (distance) P-C4' energy: -106.737 flat angles C4'-P-C4' energy: -124.703 flat angles P-C4'-P energy: -66.046 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 16.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1163.443947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.443947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.968650 (E_RNA) where: Base-Base interactions energy: -773.199 where: short stacking energy: -311.320 Base-Backbone interact. energy: 1.009 local terms energy: -414.778558 where: bonds (distance) C4'-P energy: -102.145 bonds (distance) P-C4' energy: -107.124 flat angles C4'-P-C4' energy: -99.516 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 23.525 (S_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: 36 Temperature: 0.900000 Total energy: -2145.921527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.921527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.889993 (E_RNA) where: Base-Base interactions energy: -1451.199 where: short stacking energy: -599.498 Base-Backbone interact. energy: -5.394 local terms energy: -704.296935 where: bonds (distance) C4'-P energy: -123.846 bonds (distance) P-C4' energy: -143.271 flat angles C4'-P-C4' energy: -151.203 flat angles P-C4'-P energy: -103.368 tors. eta vs tors. theta energy: -182.608 Dist. restrs. and SS energy: 14.968 (S_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: 36 Temperature: 0.950000 Total energy: -2113.785239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.785239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.098261 (E_RNA) where: Base-Base interactions energy: -1411.978 where: short stacking energy: -653.955 Base-Backbone interact. energy: -3.804 local terms energy: -723.316554 where: bonds (distance) C4'-P energy: -150.015 bonds (distance) P-C4' energy: -130.649 flat angles C4'-P-C4' energy: -144.262 flat angles P-C4'-P energy: -104.756 tors. eta vs tors. theta energy: -193.635 Dist. restrs. and SS energy: 25.313 (S_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: 36 Temperature: 1.000000 Total energy: -2032.645557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.645557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.242712 (E_RNA) where: Base-Base interactions energy: -1353.406 where: short stacking energy: -580.528 Base-Backbone interact. energy: -0.444 local terms energy: -688.392203 where: bonds (distance) C4'-P energy: -145.391 bonds (distance) P-C4' energy: -126.302 flat angles C4'-P-C4' energy: -155.241 flat angles P-C4'-P energy: -92.036 tors. eta vs tors. theta energy: -169.422 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1849.924329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.924329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.952506 (E_RNA) where: Base-Base interactions energy: -1219.402 where: short stacking energy: -519.276 Base-Backbone interact. energy: -3.599 local terms energy: -639.951280 where: bonds (distance) C4'-P energy: -111.364 bonds (distance) P-C4' energy: -137.357 flat angles C4'-P-C4' energy: -132.137 flat angles P-C4'-P energy: -91.755 tors. eta vs tors. theta energy: -167.337 Dist. restrs. and SS energy: 13.028 (S_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: 36 Temperature: 1.100000 Total energy: -1759.538760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.538760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.530960 (E_RNA) where: Base-Base interactions energy: -1166.691 where: short stacking energy: -486.899 Base-Backbone interact. energy: -2.146 local terms energy: -603.693854 where: bonds (distance) C4'-P energy: -123.842 bonds (distance) P-C4' energy: -136.601 flat angles C4'-P-C4' energy: -116.371 flat angles P-C4'-P energy: -81.492 tors. eta vs tors. theta energy: -145.386 Dist. restrs. and SS energy: 12.992 (S_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: 36 Temperature: 1.150000 Total energy: -1663.054483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.054483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.081511 (E_RNA) where: Base-Base interactions energy: -1086.845 where: short stacking energy: -472.315 Base-Backbone interact. energy: -2.538 local terms energy: -575.698108 where: bonds (distance) C4'-P energy: -125.368 bonds (distance) P-C4' energy: -146.248 flat angles C4'-P-C4' energy: -106.073 flat angles P-C4'-P energy: -85.850 tors. eta vs tors. theta energy: -112.159 Dist. restrs. and SS energy: 2.027 (S_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: 36 Temperature: 1.200000 Total energy: -1552.053253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.053253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.311329 (E_RNA) where: Base-Base interactions energy: -998.717 where: short stacking energy: -456.105 Base-Backbone interact. energy: -1.393 local terms energy: -556.201385 where: bonds (distance) C4'-P energy: -100.608 bonds (distance) P-C4' energy: -125.885 flat angles C4'-P-C4' energy: -129.831 flat angles P-C4'-P energy: -81.364 tors. eta vs tors. theta energy: -118.513 Dist. restrs. and SS energy: 4.258 (S_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: 36 Temperature: 1.250000 Total energy: -1312.880368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.880368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.620577 (E_RNA) where: Base-Base interactions energy: -824.406 where: short stacking energy: -370.073 Base-Backbone interact. energy: -3.328 local terms energy: -499.887298 where: bonds (distance) C4'-P energy: -116.367 bonds (distance) P-C4' energy: -122.068 flat angles C4'-P-C4' energy: -119.510 flat angles P-C4'-P energy: -61.830 tors. eta vs tors. theta energy: -80.112 Dist. restrs. and SS energy: 14.740 (S_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: -1335.294177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.294177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.589715 (E_RNA) where: Base-Base interactions energy: -885.451 where: short stacking energy: -369.136 Base-Backbone interact. energy: -2.743 local terms energy: -459.396137 where: bonds (distance) C4'-P energy: -90.806 bonds (distance) P-C4' energy: -109.941 flat angles C4'-P-C4' energy: -115.275 flat angles P-C4'-P energy: -69.632 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 12.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1134.958048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.958048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.939673 (E_RNA) where: Base-Base interactions energy: -740.626 where: short stacking energy: -315.040 Base-Backbone interact. energy: 2.641 local terms energy: -410.955187 where: bonds (distance) C4'-P energy: -108.611 bonds (distance) P-C4' energy: -90.007 flat angles C4'-P-C4' energy: -106.722 flat angles P-C4'-P energy: -64.434 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 13.982 (S_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: 37 Temperature: 0.900000 Total energy: -2191.209936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.209936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.121031 (E_RNA) where: Base-Base interactions energy: -1482.920 where: short stacking energy: -624.608 Base-Backbone interact. energy: -4.024 local terms energy: -719.176528 where: bonds (distance) C4'-P energy: -145.753 bonds (distance) P-C4' energy: -122.699 flat angles C4'-P-C4' energy: -151.559 flat angles P-C4'-P energy: -114.620 tors. eta vs tors. theta energy: -184.546 Dist. restrs. and SS energy: 14.911 (S_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: 37 Temperature: 0.950000 Total energy: -2112.806091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.806091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.596657 (E_RNA) where: Base-Base interactions energy: -1416.615 where: short stacking energy: -642.180 Base-Backbone interact. energy: -3.582 local terms energy: -716.400186 where: bonds (distance) C4'-P energy: -123.040 bonds (distance) P-C4' energy: -143.999 flat angles C4'-P-C4' energy: -161.315 flat angles P-C4'-P energy: -101.848 tors. eta vs tors. theta energy: -186.198 Dist. restrs. and SS energy: 23.791 (S_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: 37 Temperature: 1.000000 Total energy: -2004.395613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.395613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.336751 (E_RNA) where: Base-Base interactions energy: -1352.339 where: short stacking energy: -593.886 Base-Backbone interact. energy: -1.060 local terms energy: -661.937314 where: bonds (distance) C4'-P energy: -141.417 bonds (distance) P-C4' energy: -116.710 flat angles C4'-P-C4' energy: -149.571 flat angles P-C4'-P energy: -85.618 tors. eta vs tors. theta energy: -168.621 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1840.777480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.777480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.305814 (E_RNA) where: Base-Base interactions energy: -1207.888 where: short stacking energy: -538.557 Base-Backbone interact. energy: -1.161 local terms energy: -645.256263 where: bonds (distance) C4'-P energy: -124.613 bonds (distance) P-C4' energy: -139.096 flat angles C4'-P-C4' energy: -131.012 flat angles P-C4'-P energy: -92.337 tors. eta vs tors. theta energy: -158.198 Dist. restrs. and SS energy: 13.528 (S_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: 37 Temperature: 1.100000 Total energy: -1762.620661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.620661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.855638 (E_RNA) where: Base-Base interactions energy: -1177.049 where: short stacking energy: -502.117 Base-Backbone interact. energy: -1.566 local terms energy: -598.240446 where: bonds (distance) C4'-P energy: -137.416 bonds (distance) P-C4' energy: -129.398 flat angles C4'-P-C4' energy: -121.970 flat angles P-C4'-P energy: -83.932 tors. eta vs tors. theta energy: -125.524 Dist. restrs. and SS energy: 14.235 (S_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: 37 Temperature: 1.150000 Total energy: -1628.771631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.771631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.371589 (E_RNA) where: Base-Base interactions energy: -1086.166 where: short stacking energy: -465.367 Base-Backbone interact. energy: -2.442 local terms energy: -541.763627 where: bonds (distance) C4'-P energy: -114.764 bonds (distance) P-C4' energy: -108.624 flat angles C4'-P-C4' energy: -130.314 flat angles P-C4'-P energy: -72.341 tors. eta vs tors. theta energy: -115.720 Dist. restrs. and SS energy: 1.600 (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: 37 Temperature: 1.200000 Total energy: -1555.595730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.595730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.082492 (E_RNA) where: Base-Base interactions energy: -1008.028 where: short stacking energy: -451.859 Base-Backbone interact. energy: 3.245 local terms energy: -553.299309 where: bonds (distance) C4'-P energy: -109.054 bonds (distance) P-C4' energy: -120.493 flat angles C4'-P-C4' energy: -106.891 flat angles P-C4'-P energy: -79.783 tors. eta vs tors. theta energy: -137.078 Dist. restrs. and SS energy: 2.487 (S_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: 37 Temperature: 1.250000 Total energy: -1346.292564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.292564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.536714 (E_RNA) where: Base-Base interactions energy: -889.128 where: short stacking energy: -370.164 Base-Backbone interact. energy: -1.335 local terms energy: -475.073917 where: bonds (distance) C4'-P energy: -109.843 bonds (distance) P-C4' energy: -113.964 flat angles C4'-P-C4' energy: -114.511 flat angles P-C4'-P energy: -61.697 tors. eta vs tors. theta energy: -75.059 Dist. restrs. and SS energy: 19.244 (S_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: 37 Temperature: 1.300000 Total energy: -1202.473130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.473130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.861815 (E_RNA) where: Base-Base interactions energy: -765.365 where: short stacking energy: -323.253 Base-Backbone interact. energy: 0.313 local terms energy: -453.809880 where: bonds (distance) C4'-P energy: -107.964 bonds (distance) P-C4' energy: -101.570 flat angles C4'-P-C4' energy: -106.831 flat angles P-C4'-P energy: -83.914 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 16.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1139.385975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.385975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.814703 (E_RNA) where: Base-Base interactions energy: -778.138 where: short stacking energy: -318.738 Base-Backbone interact. energy: 2.261 local terms energy: -388.937030 where: bonds (distance) C4'-P energy: -97.669 bonds (distance) P-C4' energy: -92.114 flat angles C4'-P-C4' energy: -111.128 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 25.429 (S_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: 38 Temperature: 0.900000 Total energy: -2241.692921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.692921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.403764 (E_RNA) where: Base-Base interactions energy: -1538.005 where: short stacking energy: -647.455 Base-Backbone interact. energy: -4.090 local terms energy: -715.309091 where: bonds (distance) C4'-P energy: -141.558 bonds (distance) P-C4' energy: -139.504 flat angles C4'-P-C4' energy: -154.527 flat angles P-C4'-P energy: -88.073 tors. eta vs tors. theta energy: -191.647 Dist. restrs. and SS energy: 15.711 (S_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: 38 Temperature: 0.950000 Total energy: -2122.043488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.043488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.437610 (E_RNA) where: Base-Base interactions energy: -1432.242 where: short stacking energy: -673.266 Base-Backbone interact. energy: 4.971 local terms energy: -718.166406 where: bonds (distance) C4'-P energy: -127.484 bonds (distance) P-C4' energy: -135.007 flat angles C4'-P-C4' energy: -150.449 flat angles P-C4'-P energy: -96.927 tors. eta vs tors. theta energy: -208.299 Dist. restrs. and SS energy: 23.394 (S_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: 38 Temperature: 1.000000 Total energy: -1998.634109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.634109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.190895 (E_RNA) where: Base-Base interactions energy: -1329.659 where: short stacking energy: -575.562 Base-Backbone interact. energy: -3.971 local terms energy: -672.561394 where: bonds (distance) C4'-P energy: -129.842 bonds (distance) P-C4' energy: -142.966 flat angles C4'-P-C4' energy: -146.037 flat angles P-C4'-P energy: -92.923 tors. eta vs tors. theta energy: -160.792 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1829.084865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.084865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.216060 (E_RNA) where: Base-Base interactions energy: -1199.556 where: short stacking energy: -535.843 Base-Backbone interact. energy: -1.594 local terms energy: -639.066852 where: bonds (distance) C4'-P energy: -141.361 bonds (distance) P-C4' energy: -124.418 flat angles C4'-P-C4' energy: -148.281 flat angles P-C4'-P energy: -80.722 tors. eta vs tors. theta energy: -144.285 Dist. restrs. and SS energy: 11.131 (S_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: 38 Temperature: 1.100000 Total energy: -1716.930331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.930331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.772588 (E_RNA) where: Base-Base interactions energy: -1111.114 where: short stacking energy: -491.154 Base-Backbone interact. energy: -3.910 local terms energy: -611.748233 where: bonds (distance) C4'-P energy: -121.177 bonds (distance) P-C4' energy: -135.665 flat angles C4'-P-C4' energy: -139.431 flat angles P-C4'-P energy: -80.887 tors. eta vs tors. theta energy: -134.589 Dist. restrs. and SS energy: 9.842 (S_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: 38 Temperature: 1.150000 Total energy: -1620.389099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.389099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.814561 (E_RNA) where: Base-Base interactions energy: -1071.058 where: short stacking energy: -467.777 Base-Backbone interact. energy: -2.799 local terms energy: -547.958314 where: bonds (distance) C4'-P energy: -102.075 bonds (distance) P-C4' energy: -112.783 flat angles C4'-P-C4' energy: -139.705 flat angles P-C4'-P energy: -70.995 tors. eta vs tors. theta energy: -122.400 Dist. restrs. and SS energy: 1.425 (S_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: 38 Temperature: 1.200000 Total energy: -1524.262711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.262711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.721002 (E_RNA) where: Base-Base interactions energy: -1004.747 where: short stacking energy: -454.081 Base-Backbone interact. energy: -3.043 local terms energy: -520.930942 where: bonds (distance) C4'-P energy: -110.006 bonds (distance) P-C4' energy: -115.593 flat angles C4'-P-C4' energy: -115.208 flat angles P-C4'-P energy: -69.674 tors. eta vs tors. theta energy: -110.450 Dist. restrs. and SS energy: 4.458 (S_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: 38 Temperature: 1.250000 Total energy: -1426.009069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.009069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.700381 (E_RNA) where: Base-Base interactions energy: -952.036 where: short stacking energy: -390.387 Base-Backbone interact. energy: -0.525 local terms energy: -488.138529 where: bonds (distance) C4'-P energy: -107.415 bonds (distance) P-C4' energy: -99.284 flat angles C4'-P-C4' energy: -107.282 flat angles P-C4'-P energy: -68.134 tors. eta vs tors. theta energy: -106.023 Dist. restrs. and SS energy: 14.691 (S_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: 38 Temperature: 1.300000 Total energy: -1202.821219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.821219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.923932 (E_RNA) where: Base-Base interactions energy: -734.926 where: short stacking energy: -328.001 Base-Backbone interact. energy: 3.550 local terms energy: -486.547302 where: bonds (distance) C4'-P energy: -114.398 bonds (distance) P-C4' energy: -124.361 flat angles C4'-P-C4' energy: -112.961 flat angles P-C4'-P energy: -75.005 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 15.103 (S_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: 38 Temperature: 1.350000 Total energy: -1105.408101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.408101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.859863 (E_RNA) where: Base-Base interactions energy: -721.605 where: short stacking energy: -297.779 Base-Backbone interact. energy: -4.963 local terms energy: -395.292414 where: bonds (distance) C4'-P energy: -110.234 bonds (distance) P-C4' energy: -92.653 flat angles C4'-P-C4' energy: -97.048 flat angles P-C4'-P energy: -54.186 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 16.452 (S_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: 39 Temperature: 0.900000 Total energy: -2211.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.298912 (E_RNA) where: Base-Base interactions energy: -1484.775 where: short stacking energy: -635.952 Base-Backbone interact. energy: 0.097 local terms energy: -739.621733 where: bonds (distance) C4'-P energy: -139.619 bonds (distance) P-C4' energy: -136.907 flat angles C4'-P-C4' energy: -157.028 flat angles P-C4'-P energy: -118.749 tors. eta vs tors. theta energy: -187.318 Dist. restrs. and SS energy: 13.184 (S_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: 39 Temperature: 0.950000 Total energy: -2131.110593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.110593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.329032 (E_RNA) where: Base-Base interactions energy: -1419.156 where: short stacking energy: -646.592 Base-Backbone interact. energy: -1.692 local terms energy: -733.481616 where: bonds (distance) C4'-P energy: -141.749 bonds (distance) P-C4' energy: -136.650 flat angles C4'-P-C4' energy: -151.318 flat angles P-C4'-P energy: -97.371 tors. eta vs tors. theta energy: -206.394 Dist. restrs. and SS energy: 23.218 (S_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: 39 Temperature: 1.000000 Total energy: -2023.091130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.091130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.272742 (E_RNA) where: Base-Base interactions energy: -1350.877 where: short stacking energy: -603.808 Base-Backbone interact. energy: -2.013 local terms energy: -676.382511 where: bonds (distance) C4'-P energy: -127.007 bonds (distance) P-C4' energy: -131.809 flat angles C4'-P-C4' energy: -157.158 flat angles P-C4'-P energy: -90.775 tors. eta vs tors. theta energy: -169.634 Dist. restrs. and SS energy: 6.182 (S_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: -1821.099580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.099580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.430011 (E_RNA) where: Base-Base interactions energy: -1222.270 where: short stacking energy: -530.325 Base-Backbone interact. energy: 1.504 local terms energy: -613.663694 where: bonds (distance) C4'-P energy: -117.366 bonds (distance) P-C4' energy: -129.352 flat angles C4'-P-C4' energy: -128.764 flat angles P-C4'-P energy: -82.567 tors. eta vs tors. theta energy: -155.615 Dist. restrs. and SS energy: 13.330 (S_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: 39 Temperature: 1.100000 Total energy: -1740.927606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.927606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.397327 (E_RNA) where: Base-Base interactions energy: -1156.738 where: short stacking energy: -490.106 Base-Backbone interact. energy: -0.665 local terms energy: -590.994054 where: bonds (distance) C4'-P energy: -115.553 bonds (distance) P-C4' energy: -125.009 flat angles C4'-P-C4' energy: -140.887 flat angles P-C4'-P energy: -85.790 tors. eta vs tors. theta energy: -123.755 Dist. restrs. and SS energy: 7.470 (S_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: 39 Temperature: 1.150000 Total energy: -1660.538528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.538528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.895537 (E_RNA) where: Base-Base interactions energy: -1059.649 where: short stacking energy: -471.714 Base-Backbone interact. energy: -2.907 local terms energy: -599.339374 where: bonds (distance) C4'-P energy: -138.946 bonds (distance) P-C4' energy: -119.393 flat angles C4'-P-C4' energy: -131.349 flat angles P-C4'-P energy: -89.960 tors. eta vs tors. theta energy: -119.691 Dist. restrs. and SS energy: 1.357 (S_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: 39 Temperature: 1.200000 Total energy: -1526.999984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.999984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.827903 (E_RNA) where: Base-Base interactions energy: -993.232 where: short stacking energy: -445.303 Base-Backbone interact. energy: 2.344 local terms energy: -540.939929 where: bonds (distance) C4'-P energy: -113.066 bonds (distance) P-C4' energy: -133.361 flat angles C4'-P-C4' energy: -109.277 flat angles P-C4'-P energy: -81.318 tors. eta vs tors. theta energy: -103.917 Dist. restrs. and SS energy: 4.828 (S_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: 39 Temperature: 1.250000 Total energy: -1420.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.062493 (E_RNA) where: Base-Base interactions energy: -954.499 where: short stacking energy: -407.475 Base-Backbone interact. energy: -4.036 local terms energy: -477.527641 where: bonds (distance) C4'-P energy: -100.535 bonds (distance) P-C4' energy: -109.986 flat angles C4'-P-C4' energy: -122.777 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: 15.420 (S_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: 39 Temperature: 1.300000 Total energy: -1223.987453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.987453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.380350 (E_RNA) where: Base-Base interactions energy: -757.277 where: short stacking energy: -329.177 Base-Backbone interact. energy: 5.520 local terms energy: -484.623541 where: bonds (distance) C4'-P energy: -115.496 bonds (distance) P-C4' energy: -86.558 flat angles C4'-P-C4' energy: -126.577 flat angles P-C4'-P energy: -87.323 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 12.393 (S_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: 39 Temperature: 1.350000 Total energy: -1046.744474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.744474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.886664 (E_RNA) where: Base-Base interactions energy: -639.770 where: short stacking energy: -281.534 Base-Backbone interact. energy: 0.948 local terms energy: -440.064547 where: bonds (distance) C4'-P energy: -120.956 bonds (distance) P-C4' energy: -98.226 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -64.869 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: 32.142 (S_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: 40 Temperature: 0.900000 Total energy: -2199.392276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.392276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.548811 (E_RNA) where: Base-Base interactions energy: -1507.570 where: short stacking energy: -648.303 Base-Backbone interact. energy: -3.030 local terms energy: -700.948514 where: bonds (distance) C4'-P energy: -144.035 bonds (distance) P-C4' energy: -140.095 flat angles C4'-P-C4' energy: -153.468 flat angles P-C4'-P energy: -83.796 tors. eta vs tors. theta energy: -179.555 Dist. restrs. and SS energy: 12.157 (S_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: 40 Temperature: 0.950000 Total energy: -2144.023645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.023645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.637669 (E_RNA) where: Base-Base interactions energy: -1430.027 where: short stacking energy: -644.316 Base-Backbone interact. energy: -1.822 local terms energy: -739.788703 where: bonds (distance) C4'-P energy: -124.701 bonds (distance) P-C4' energy: -136.575 flat angles C4'-P-C4' energy: -159.391 flat angles P-C4'-P energy: -115.820 tors. eta vs tors. theta energy: -203.301 Dist. restrs. and SS energy: 27.614 (S_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: 40 Temperature: 1.000000 Total energy: -2013.763761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.763761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.639624 (E_RNA) where: Base-Base interactions energy: -1323.231 where: short stacking energy: -572.323 Base-Backbone interact. energy: -5.531 local terms energy: -690.878014 where: bonds (distance) C4'-P energy: -143.187 bonds (distance) P-C4' energy: -155.048 flat angles C4'-P-C4' energy: -152.873 flat angles P-C4'-P energy: -88.344 tors. eta vs tors. theta energy: -151.426 Dist. restrs. and SS energy: 5.876 (S_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: -1851.761209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.761209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.052220 (E_RNA) where: Base-Base interactions energy: -1215.602 where: short stacking energy: -529.721 Base-Backbone interact. energy: -1.178 local terms energy: -645.272326 where: bonds (distance) C4'-P energy: -121.045 bonds (distance) P-C4' energy: -136.259 flat angles C4'-P-C4' energy: -137.992 flat angles P-C4'-P energy: -93.390 tors. eta vs tors. theta energy: -156.586 Dist. restrs. and SS energy: 10.291 (S_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: 40 Temperature: 1.100000 Total energy: -1711.462452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.462452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.716215 (E_RNA) where: Base-Base interactions energy: -1111.202 where: short stacking energy: -472.604 Base-Backbone interact. energy: -3.187 local terms energy: -605.327378 where: bonds (distance) C4'-P energy: -128.166 bonds (distance) P-C4' energy: -133.034 flat angles C4'-P-C4' energy: -147.987 flat angles P-C4'-P energy: -80.182 tors. eta vs tors. theta energy: -115.958 Dist. restrs. and SS energy: 8.254 (S_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: 40 Temperature: 1.150000 Total energy: -1711.605791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.605791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.663947 (E_RNA) where: Base-Base interactions energy: -1116.905 where: short stacking energy: -484.123 Base-Backbone interact. energy: -3.646 local terms energy: -593.112754 where: bonds (distance) C4'-P energy: -122.749 bonds (distance) P-C4' energy: -122.541 flat angles C4'-P-C4' energy: -125.094 flat angles P-C4'-P energy: -96.693 tors. eta vs tors. theta energy: -126.035 Dist. restrs. and SS energy: 2.058 (S_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: 40 Temperature: 1.200000 Total energy: -1535.368011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.368011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.786977 (E_RNA) where: Base-Base interactions energy: -1000.847 where: short stacking energy: -456.301 Base-Backbone interact. energy: -2.414 local terms energy: -535.525694 where: bonds (distance) C4'-P energy: -130.925 bonds (distance) P-C4' energy: -114.200 flat angles C4'-P-C4' energy: -111.059 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -119.899 Dist. restrs. and SS energy: 3.419 (S_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: 40 Temperature: 1.250000 Total energy: -1442.237349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.237349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.668697 (E_RNA) where: Base-Base interactions energy: -930.832 where: short stacking energy: -389.848 Base-Backbone interact. energy: -1.423 local terms energy: -522.414040 where: bonds (distance) C4'-P energy: -111.837 bonds (distance) P-C4' energy: -125.834 flat angles C4'-P-C4' energy: -119.471 flat angles P-C4'-P energy: -84.025 tors. eta vs tors. theta energy: -81.247 Dist. restrs. and SS energy: 12.431 (S_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: 40 Temperature: 1.300000 Total energy: -1226.010904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.010904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.495991 (E_RNA) where: Base-Base interactions energy: -782.473 where: short stacking energy: -333.366 Base-Backbone interact. energy: -1.292 local terms energy: -450.730910 where: bonds (distance) C4'-P energy: -83.692 bonds (distance) P-C4' energy: -100.779 flat angles C4'-P-C4' energy: -124.717 flat angles P-C4'-P energy: -76.300 tors. eta vs tors. theta energy: -65.244 Dist. restrs. and SS energy: 8.485 (S_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: 40 Temperature: 1.350000 Total energy: -1034.752653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.752653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.928843 (E_RNA) where: Base-Base interactions energy: -601.800 where: short stacking energy: -264.199 Base-Backbone interact. energy: 8.838 local terms energy: -465.967300 where: bonds (distance) C4'-P energy: -109.000 bonds (distance) P-C4' energy: -117.687 flat angles C4'-P-C4' energy: -122.201 flat angles P-C4'-P energy: -65.284 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 24.176 (S_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: 41 Temperature: 0.900000 Total energy: -2243.047801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.047801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.717998 (E_RNA) where: Base-Base interactions energy: -1542.455 where: short stacking energy: -658.914 Base-Backbone interact. energy: -3.122 local terms energy: -711.140784 where: bonds (distance) C4'-P energy: -126.198 bonds (distance) P-C4' energy: -136.549 flat angles C4'-P-C4' energy: -154.367 flat angles P-C4'-P energy: -107.904 tors. eta vs tors. theta energy: -186.124 Dist. restrs. and SS energy: 13.670 (S_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: 41 Temperature: 0.950000 Total energy: -2084.893927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.296112 (E_RNA) where: Base-Base interactions energy: -1414.229 where: short stacking energy: -625.358 Base-Backbone interact. energy: -4.069 local terms energy: -678.998002 where: bonds (distance) C4'-P energy: -128.333 bonds (distance) P-C4' energy: -135.959 flat angles C4'-P-C4' energy: -143.874 flat angles P-C4'-P energy: -89.724 tors. eta vs tors. theta energy: -181.109 Dist. restrs. and SS energy: 12.402 (S_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: 41 Temperature: 1.000000 Total energy: -2016.348461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.348461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.848079 (E_RNA) where: Base-Base interactions energy: -1356.464 where: short stacking energy: -578.753 Base-Backbone interact. energy: 1.680 local terms energy: -669.064590 where: bonds (distance) C4'-P energy: -129.765 bonds (distance) P-C4' energy: -144.569 flat angles C4'-P-C4' energy: -152.112 flat angles P-C4'-P energy: -90.027 tors. eta vs tors. theta energy: -152.592 Dist. restrs. and SS energy: 7.500 (S_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: -1846.296743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.296743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.483270 (E_RNA) where: Base-Base interactions energy: -1221.175 where: short stacking energy: -532.189 Base-Backbone interact. energy: -0.769 local terms energy: -634.539078 where: bonds (distance) C4'-P energy: -126.587 bonds (distance) P-C4' energy: -124.671 flat angles C4'-P-C4' energy: -146.776 flat angles P-C4'-P energy: -86.817 tors. eta vs tors. theta energy: -149.688 Dist. restrs. and SS energy: 10.187 (S_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: 41 Temperature: 1.100000 Total energy: -1720.663265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.663265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.545429 (E_RNA) where: Base-Base interactions energy: -1169.020 where: short stacking energy: -513.896 Base-Backbone interact. energy: -2.183 local terms energy: -562.343331 where: bonds (distance) C4'-P energy: -119.341 bonds (distance) P-C4' energy: -116.611 flat angles C4'-P-C4' energy: -128.288 flat angles P-C4'-P energy: -69.185 tors. eta vs tors. theta energy: -128.917 Dist. restrs. and SS energy: 12.882 (S_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: -1665.359121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.359121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.844596 (E_RNA) where: Base-Base interactions energy: -1111.106 where: short stacking energy: -505.638 Base-Backbone interact. energy: -1.925 local terms energy: -553.814293 where: bonds (distance) C4'-P energy: -103.249 bonds (distance) P-C4' energy: -115.920 flat angles C4'-P-C4' energy: -127.385 flat angles P-C4'-P energy: -77.104 tors. eta vs tors. theta energy: -130.156 Dist. restrs. and SS energy: 1.485 (S_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: -1536.405850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.405850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.048134 (E_RNA) where: Base-Base interactions energy: -963.486 where: short stacking energy: -428.419 Base-Backbone interact. energy: 2.166 local terms energy: -576.727485 where: bonds (distance) C4'-P energy: -124.145 bonds (distance) P-C4' energy: -125.336 flat angles C4'-P-C4' energy: -141.685 flat angles P-C4'-P energy: -75.789 tors. eta vs tors. theta energy: -109.771 Dist. restrs. and SS energy: 1.642 (S_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: 41 Temperature: 1.250000 Total energy: -1380.766212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.766212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.953959 (E_RNA) where: Base-Base interactions energy: -898.718 where: short stacking energy: -385.568 Base-Backbone interact. energy: -4.752 local terms energy: -491.483539 where: bonds (distance) C4'-P energy: -96.230 bonds (distance) P-C4' energy: -132.697 flat angles C4'-P-C4' energy: -115.580 flat angles P-C4'-P energy: -56.976 tors. eta vs tors. theta energy: -90.000 Dist. restrs. and SS energy: 14.188 (S_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: 41 Temperature: 1.300000 Total energy: -1230.826829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.826829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.283626 (E_RNA) where: Base-Base interactions energy: -785.082 where: short stacking energy: -333.037 Base-Backbone interact. energy: -2.564 local terms energy: -456.637151 where: bonds (distance) C4'-P energy: -102.659 bonds (distance) P-C4' energy: -125.016 flat angles C4'-P-C4' energy: -104.964 flat angles P-C4'-P energy: -72.368 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 13.457 (S_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: 41 Temperature: 1.350000 Total energy: -1104.578274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.578274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.911267 (E_RNA) where: Base-Base interactions energy: -708.109 where: short stacking energy: -294.299 Base-Backbone interact. energy: 1.252 local terms energy: -428.054373 where: bonds (distance) C4'-P energy: -121.385 bonds (distance) P-C4' energy: -124.606 flat angles C4'-P-C4' energy: -93.087 flat angles P-C4'-P energy: -54.097 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 30.333 (S_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: 42 Temperature: 0.900000 Total energy: -2228.616917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.616917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.801565 (E_RNA) where: Base-Base interactions energy: -1515.647 where: short stacking energy: -652.700 Base-Backbone interact. energy: 0.650 local terms energy: -725.804602 where: bonds (distance) C4'-P energy: -123.241 bonds (distance) P-C4' energy: -140.070 flat angles C4'-P-C4' energy: -152.094 flat angles P-C4'-P energy: -117.104 tors. eta vs tors. theta energy: -193.296 Dist. restrs. and SS energy: 12.185 (S_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: 42 Temperature: 0.950000 Total energy: -2103.859804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.859804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.915087 (E_RNA) where: Base-Base interactions energy: -1423.043 where: short stacking energy: -616.045 Base-Backbone interact. energy: -1.025 local terms energy: -699.847156 where: bonds (distance) C4'-P energy: -141.561 bonds (distance) P-C4' energy: -130.241 flat angles C4'-P-C4' energy: -147.758 flat angles P-C4'-P energy: -98.688 tors. eta vs tors. theta energy: -181.599 Dist. restrs. and SS energy: 20.055 (S_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: 42 Temperature: 1.000000 Total energy: -2001.497710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.497710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.773704 (E_RNA) where: Base-Base interactions energy: -1373.647 where: short stacking energy: -564.721 Base-Backbone interact. energy: -2.949 local terms energy: -634.178041 where: bonds (distance) C4'-P energy: -121.041 bonds (distance) P-C4' energy: -131.645 flat angles C4'-P-C4' energy: -145.865 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -154.270 Dist. restrs. and SS energy: 9.276 (S_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: -1805.536765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.536765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.828952 (E_RNA) where: Base-Base interactions energy: -1177.287 where: short stacking energy: -530.503 Base-Backbone interact. energy: -2.032 local terms energy: -634.509628 where: bonds (distance) C4'-P energy: -128.113 bonds (distance) P-C4' energy: -134.729 flat angles C4'-P-C4' energy: -138.255 flat angles P-C4'-P energy: -81.536 tors. eta vs tors. theta energy: -151.877 Dist. restrs. and SS energy: 8.292 (S_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: 42 Temperature: 1.100000 Total energy: -1728.184543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.184543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.305512 (E_RNA) where: Base-Base interactions energy: -1127.306 where: short stacking energy: -504.971 Base-Backbone interact. energy: -3.336 local terms energy: -599.663441 where: bonds (distance) C4'-P energy: -110.761 bonds (distance) P-C4' energy: -123.996 flat angles C4'-P-C4' energy: -133.032 flat angles P-C4'-P energy: -104.231 tors. eta vs tors. theta energy: -127.644 Dist. restrs. and SS energy: 2.121 (S_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: 42 Temperature: 1.150000 Total energy: -1672.015915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.015915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.373512 (E_RNA) where: Base-Base interactions energy: -1092.076 where: short stacking energy: -470.676 Base-Backbone interact. energy: 1.473 local terms energy: -593.771022 where: bonds (distance) C4'-P energy: -117.922 bonds (distance) P-C4' energy: -122.885 flat angles C4'-P-C4' energy: -123.230 flat angles P-C4'-P energy: -83.762 tors. eta vs tors. theta energy: -145.973 Dist. restrs. and SS energy: 12.358 (S_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: -1505.455713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.455713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.720052 (E_RNA) where: Base-Base interactions energy: -961.628 where: short stacking energy: -444.850 Base-Backbone interact. energy: -1.681 local terms energy: -543.411965 where: bonds (distance) C4'-P energy: -115.827 bonds (distance) P-C4' energy: -129.113 flat angles C4'-P-C4' energy: -126.178 flat angles P-C4'-P energy: -65.706 tors. eta vs tors. theta energy: -106.588 Dist. restrs. and SS energy: 1.264 (S_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: 42 Temperature: 1.250000 Total energy: -1392.223773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.223773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.715651 (E_RNA) where: Base-Base interactions energy: -902.015 where: short stacking energy: -401.952 Base-Backbone interact. energy: -4.177 local terms energy: -501.523175 where: bonds (distance) C4'-P energy: -108.291 bonds (distance) P-C4' energy: -119.669 flat angles C4'-P-C4' energy: -116.270 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -92.644 Dist. restrs. and SS energy: 15.492 (S_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: 42 Temperature: 1.300000 Total energy: -1273.758479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.758479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.801251 (E_RNA) where: Base-Base interactions energy: -810.369 where: short stacking energy: -360.289 Base-Backbone interact. energy: -1.861 local terms energy: -482.570686 where: bonds (distance) C4'-P energy: -105.310 bonds (distance) P-C4' energy: -113.531 flat angles C4'-P-C4' energy: -100.268 flat angles P-C4'-P energy: -80.922 tors. eta vs tors. theta energy: -82.540 Dist. restrs. and SS energy: 21.043 (S_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: 42 Temperature: 1.350000 Total energy: -1152.484096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.484096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.417364 (E_RNA) where: Base-Base interactions energy: -741.495 where: short stacking energy: -316.676 Base-Backbone interact. energy: -1.303 local terms energy: -429.618866 where: bonds (distance) C4'-P energy: -117.362 bonds (distance) P-C4' energy: -84.074 flat angles C4'-P-C4' energy: -115.216 flat angles P-C4'-P energy: -60.284 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 19.933 (S_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: 43 Temperature: 0.900000 Total energy: -2205.909024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.909024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.016847 (E_RNA) where: Base-Base interactions energy: -1501.734 where: short stacking energy: -652.054 Base-Backbone interact. energy: -3.604 local terms energy: -710.678951 where: bonds (distance) C4'-P energy: -141.325 bonds (distance) P-C4' energy: -149.853 flat angles C4'-P-C4' energy: -151.643 flat angles P-C4'-P energy: -89.700 tors. eta vs tors. theta energy: -178.158 Dist. restrs. and SS energy: 10.108 (S_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: 43 Temperature: 0.950000 Total energy: -2096.357202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.357202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.337134 (E_RNA) where: Base-Base interactions energy: -1385.620 where: short stacking energy: -639.984 Base-Backbone interact. energy: -1.428 local terms energy: -720.289095 where: bonds (distance) C4'-P energy: -132.552 bonds (distance) P-C4' energy: -130.793 flat angles C4'-P-C4' energy: -157.326 flat angles P-C4'-P energy: -101.562 tors. eta vs tors. theta energy: -198.055 Dist. restrs. and SS energy: 10.980 (S_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: 43 Temperature: 1.000000 Total energy: -1966.250350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.250350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.220114 (E_RNA) where: Base-Base interactions energy: -1311.477 where: short stacking energy: -557.368 Base-Backbone interact. energy: -1.797 local terms energy: -666.946005 where: bonds (distance) C4'-P energy: -130.144 bonds (distance) P-C4' energy: -139.040 flat angles C4'-P-C4' energy: -147.861 flat angles P-C4'-P energy: -91.452 tors. eta vs tors. theta energy: -158.450 Dist. restrs. and SS energy: 13.970 (S_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: -1867.308188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.308188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.458559 (E_RNA) where: Base-Base interactions energy: -1225.536 where: short stacking energy: -553.313 Base-Backbone interact. energy: -2.366 local terms energy: -645.556756 where: bonds (distance) C4'-P energy: -106.400 bonds (distance) P-C4' energy: -130.151 flat angles C4'-P-C4' energy: -150.558 flat angles P-C4'-P energy: -98.615 tors. eta vs tors. theta energy: -159.833 Dist. restrs. and SS energy: 6.150 (S_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: 43 Temperature: 1.100000 Total energy: -1710.154453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.154453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.141434 (E_RNA) where: Base-Base interactions energy: -1107.669 where: short stacking energy: -514.552 Base-Backbone interact. energy: 1.219 local terms energy: -605.691938 where: bonds (distance) C4'-P energy: -116.413 bonds (distance) P-C4' energy: -129.981 flat angles C4'-P-C4' energy: -127.341 flat angles P-C4'-P energy: -83.146 tors. eta vs tors. theta energy: -148.811 Dist. restrs. and SS energy: 1.987 (S_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: 43 Temperature: 1.150000 Total energy: -1618.968498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.968498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.748534 (E_RNA) where: Base-Base interactions energy: -1074.337 where: short stacking energy: -470.691 Base-Backbone interact. energy: 1.062 local terms energy: -558.473246 where: bonds (distance) C4'-P energy: -123.359 bonds (distance) P-C4' energy: -112.681 flat angles C4'-P-C4' energy: -134.398 flat angles P-C4'-P energy: -75.832 tors. eta vs tors. theta energy: -112.205 Dist. restrs. and SS energy: 12.780 (S_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: -1575.881122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.881122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.897269 (E_RNA) where: Base-Base interactions energy: -1046.053 where: short stacking energy: -493.682 Base-Backbone interact. energy: -1.787 local terms energy: -531.057120 where: bonds (distance) C4'-P energy: -103.977 bonds (distance) P-C4' energy: -113.596 flat angles C4'-P-C4' energy: -119.154 flat angles P-C4'-P energy: -61.343 tors. eta vs tors. theta energy: -132.987 Dist. restrs. and SS energy: 3.016 (S_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: 43 Temperature: 1.250000 Total energy: -1397.691630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.691630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.162626 (E_RNA) where: Base-Base interactions energy: -901.599 where: short stacking energy: -379.280 Base-Backbone interact. energy: -3.732 local terms energy: -501.831514 where: bonds (distance) C4'-P energy: -120.550 bonds (distance) P-C4' energy: -109.622 flat angles C4'-P-C4' energy: -123.157 flat angles P-C4'-P energy: -70.133 tors. eta vs tors. theta energy: -78.369 Dist. restrs. and SS energy: 9.471 (S_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: 43 Temperature: 1.300000 Total energy: -1351.654057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.654057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.712561 (E_RNA) where: Base-Base interactions energy: -879.347 where: short stacking energy: -361.080 Base-Backbone interact. energy: 1.250 local terms energy: -486.616223 where: bonds (distance) C4'-P energy: -119.950 bonds (distance) P-C4' energy: -106.910 flat angles C4'-P-C4' energy: -124.195 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: 13.059 (S_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: 43 Temperature: 1.350000 Total energy: -1137.693295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.693295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.987325 (E_RNA) where: Base-Base interactions energy: -693.977 where: short stacking energy: -293.041 Base-Backbone interact. energy: -1.036 local terms energy: -453.974338 where: bonds (distance) C4'-P energy: -98.519 bonds (distance) P-C4' energy: -120.295 flat angles C4'-P-C4' energy: -119.323 flat angles P-C4'-P energy: -71.371 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 11.294 (S_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: 44 Temperature: 0.900000 Total energy: -2227.256139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.256139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.057348 (E_RNA) where: Base-Base interactions energy: -1515.083 where: short stacking energy: -646.897 Base-Backbone interact. energy: -3.471 local terms energy: -719.503169 where: bonds (distance) C4'-P energy: -122.161 bonds (distance) P-C4' energy: -146.544 flat angles C4'-P-C4' energy: -152.459 flat angles P-C4'-P energy: -109.611 tors. eta vs tors. theta energy: -188.728 Dist. restrs. and SS energy: 10.801 (S_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: 44 Temperature: 0.950000 Total energy: -2119.658761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.569514 (E_RNA) where: Base-Base interactions energy: -1393.727 where: short stacking energy: -626.201 Base-Backbone interact. energy: -1.040 local terms energy: -739.802154 where: bonds (distance) C4'-P energy: -140.425 bonds (distance) P-C4' energy: -145.988 flat angles C4'-P-C4' energy: -149.808 flat angles P-C4'-P energy: -99.079 tors. eta vs tors. theta energy: -204.502 Dist. restrs. and SS energy: 14.911 (S_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: 44 Temperature: 1.000000 Total energy: -2027.283588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.283588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.270283 (E_RNA) where: Base-Base interactions energy: -1371.789 where: short stacking energy: -608.361 Base-Backbone interact. energy: -2.242 local terms energy: -666.239013 where: bonds (distance) C4'-P energy: -123.520 bonds (distance) P-C4' energy: -136.967 flat angles C4'-P-C4' energy: -134.688 flat angles P-C4'-P energy: -83.453 tors. eta vs tors. theta energy: -187.611 Dist. restrs. and SS energy: 12.987 (S_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: -1877.439169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.439169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.843630 (E_RNA) where: Base-Base interactions energy: -1253.569 where: short stacking energy: -554.521 Base-Backbone interact. energy: -2.504 local terms energy: -629.770571 where: bonds (distance) C4'-P energy: -126.515 bonds (distance) P-C4' energy: -136.981 flat angles C4'-P-C4' energy: -129.032 flat angles P-C4'-P energy: -91.342 tors. eta vs tors. theta energy: -145.900 Dist. restrs. and SS energy: 8.404 (S_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: 44 Temperature: 1.100000 Total energy: -1679.030149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.030149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.105652 (E_RNA) where: Base-Base interactions energy: -1100.159 where: short stacking energy: -491.000 Base-Backbone interact. energy: -3.409 local terms energy: -576.537767 where: bonds (distance) C4'-P energy: -116.455 bonds (distance) P-C4' energy: -119.747 flat angles C4'-P-C4' energy: -125.209 flat angles P-C4'-P energy: -79.283 tors. eta vs tors. theta energy: -135.844 Dist. restrs. and SS energy: 1.076 (S_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: 44 Temperature: 1.150000 Total energy: -1653.257698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.257698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.154421 (E_RNA) where: Base-Base interactions energy: -1098.812 where: short stacking energy: -463.111 Base-Backbone interact. energy: -3.024 local terms energy: -564.319094 where: bonds (distance) C4'-P energy: -116.784 bonds (distance) P-C4' energy: -132.619 flat angles C4'-P-C4' energy: -120.384 flat angles P-C4'-P energy: -73.256 tors. eta vs tors. theta energy: -121.276 Dist. restrs. and SS energy: 12.897 (S_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: -1639.202437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.202437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.517312 (E_RNA) where: Base-Base interactions energy: -1067.400 where: short stacking energy: -450.217 Base-Backbone interact. energy: 5.204 local terms energy: -580.321447 where: bonds (distance) C4'-P energy: -124.721 bonds (distance) P-C4' energy: -123.796 flat angles C4'-P-C4' energy: -139.370 flat angles P-C4'-P energy: -71.117 tors. eta vs tors. theta energy: -121.317 Dist. restrs. and SS energy: 3.315 (S_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: 44 Temperature: 1.250000 Total energy: -1389.792079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.792079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.804031 (E_RNA) where: Base-Base interactions energy: -890.893 where: short stacking energy: -375.636 Base-Backbone interact. energy: -0.180 local terms energy: -509.731478 where: bonds (distance) C4'-P energy: -113.960 bonds (distance) P-C4' energy: -122.487 flat angles C4'-P-C4' energy: -129.975 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -98.900 Dist. restrs. and SS energy: 11.012 (S_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: 44 Temperature: 1.300000 Total energy: -1274.432731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.432731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.610080 (E_RNA) where: Base-Base interactions energy: -854.664 where: short stacking energy: -387.580 Base-Backbone interact. energy: 0.577 local terms energy: -448.523536 where: bonds (distance) C4'-P energy: -93.125 bonds (distance) P-C4' energy: -110.340 flat angles C4'-P-C4' energy: -117.227 flat angles P-C4'-P energy: -61.019 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 28.177 (S_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: 44 Temperature: 1.350000 Total energy: -1027.977066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.977066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.502480 (E_RNA) where: Base-Base interactions energy: -631.770 where: short stacking energy: -293.812 Base-Backbone interact. energy: -3.705 local terms energy: -422.026924 where: bonds (distance) C4'-P energy: -122.654 bonds (distance) P-C4' energy: -94.846 flat angles C4'-P-C4' energy: -97.617 flat angles P-C4'-P energy: -65.798 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 29.525 (S_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: 45 Temperature: 0.900000 Total energy: -2288.221309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.221309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.040031 (E_RNA) where: Base-Base interactions energy: -1564.415 where: short stacking energy: -664.386 Base-Backbone interact. energy: -2.055 local terms energy: -732.570367 where: bonds (distance) C4'-P energy: -128.058 bonds (distance) P-C4' energy: -135.562 flat angles C4'-P-C4' energy: -154.924 flat angles P-C4'-P energy: -112.145 tors. eta vs tors. theta energy: -201.881 Dist. restrs. and SS energy: 10.819 (S_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: 45 Temperature: 0.950000 Total energy: -2185.782054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.782054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.112985 (E_RNA) where: Base-Base interactions energy: -1484.566 where: short stacking energy: -679.143 Base-Backbone interact. energy: -3.368 local terms energy: -711.179269 where: bonds (distance) C4'-P energy: -133.933 bonds (distance) P-C4' energy: -127.416 flat angles C4'-P-C4' energy: -161.407 flat angles P-C4'-P energy: -85.135 tors. eta vs tors. theta energy: -203.288 Dist. restrs. and SS energy: 13.331 (S_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: 45 Temperature: 1.000000 Total energy: -2000.707716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.707716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.211660 (E_RNA) where: Base-Base interactions energy: -1357.642 where: short stacking energy: -586.796 Base-Backbone interact. energy: 3.981 local terms energy: -657.550776 where: bonds (distance) C4'-P energy: -118.913 bonds (distance) P-C4' energy: -128.493 flat angles C4'-P-C4' energy: -139.756 flat angles P-C4'-P energy: -103.367 tors. eta vs tors. theta energy: -167.022 Dist. restrs. and SS energy: 10.504 (S_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: -1887.135806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.135806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.903250 (E_RNA) where: Base-Base interactions energy: -1247.223 where: short stacking energy: -555.068 Base-Backbone interact. energy: -1.056 local terms energy: -646.624249 where: bonds (distance) C4'-P energy: -111.597 bonds (distance) P-C4' energy: -129.096 flat angles C4'-P-C4' energy: -149.092 flat angles P-C4'-P energy: -90.385 tors. eta vs tors. theta energy: -166.454 Dist. restrs. and SS energy: 7.767 (S_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: 45 Temperature: 1.100000 Total energy: -1706.196494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.196494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.105853 (E_RNA) where: Base-Base interactions energy: -1091.119 where: short stacking energy: -517.831 Base-Backbone interact. energy: -2.014 local terms energy: -615.973256 where: bonds (distance) C4'-P energy: -119.486 bonds (distance) P-C4' energy: -138.181 flat angles C4'-P-C4' energy: -129.789 flat angles P-C4'-P energy: -89.419 tors. eta vs tors. theta energy: -139.098 Dist. restrs. and SS energy: 2.909 (S_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: 45 Temperature: 1.150000 Total energy: -1670.715882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.715882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.719601 (E_RNA) where: Base-Base interactions energy: -1101.292 where: short stacking energy: -494.249 Base-Backbone interact. energy: 2.906 local terms energy: -583.333623 where: bonds (distance) C4'-P energy: -141.331 bonds (distance) P-C4' energy: -116.575 flat angles C4'-P-C4' energy: -126.353 flat angles P-C4'-P energy: -82.483 tors. eta vs tors. theta energy: -116.592 Dist. restrs. and SS energy: 11.004 (S_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: -1619.123209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.123209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.245651 (E_RNA) where: Base-Base interactions energy: -1056.952 where: short stacking energy: -453.684 Base-Backbone interact. energy: -3.496 local terms energy: -562.797420 where: bonds (distance) C4'-P energy: -122.420 bonds (distance) P-C4' energy: -117.415 flat angles C4'-P-C4' energy: -113.899 flat angles P-C4'-P energy: -84.665 tors. eta vs tors. theta energy: -124.398 Dist. restrs. and SS energy: 4.122 (S_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: 45 Temperature: 1.250000 Total energy: -1402.280481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.280481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.089384 (E_RNA) where: Base-Base interactions energy: -911.513 where: short stacking energy: -394.323 Base-Backbone interact. energy: 1.696 local terms energy: -499.272468 where: bonds (distance) C4'-P energy: -108.432 bonds (distance) P-C4' energy: -105.306 flat angles C4'-P-C4' energy: -115.251 flat angles P-C4'-P energy: -70.774 tors. eta vs tors. theta energy: -99.510 Dist. restrs. and SS energy: 6.809 (S_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: 45 Temperature: 1.300000 Total energy: -1290.436366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.436366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.450092 (E_RNA) where: Base-Base interactions energy: -840.799 where: short stacking energy: -376.755 Base-Backbone interact. energy: -0.807 local terms energy: -471.844054 where: bonds (distance) C4'-P energy: -102.291 bonds (distance) P-C4' energy: -124.519 flat angles C4'-P-C4' energy: -89.785 flat angles P-C4'-P energy: -67.487 tors. eta vs tors. theta energy: -87.762 Dist. restrs. and SS energy: 23.014 (S_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: 45 Temperature: 1.350000 Total energy: -1074.037722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.037722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.971860 (E_RNA) where: Base-Base interactions energy: -675.193 where: short stacking energy: -302.401 Base-Backbone interact. energy: -2.201 local terms energy: -422.578175 where: bonds (distance) C4'-P energy: -102.099 bonds (distance) P-C4' energy: -109.477 flat angles C4'-P-C4' energy: -113.469 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 25.934 (S_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: 46 Temperature: 0.900000 Total energy: -2242.638267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.638267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.074415 (E_RNA) where: Base-Base interactions energy: -1545.751 where: short stacking energy: -678.436 Base-Backbone interact. energy: -3.078 local terms energy: -703.245430 where: bonds (distance) C4'-P energy: -131.676 bonds (distance) P-C4' energy: -131.448 flat angles C4'-P-C4' energy: -154.107 flat angles P-C4'-P energy: -99.586 tors. eta vs tors. theta energy: -186.430 Dist. restrs. and SS energy: 9.436 (S_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: 46 Temperature: 0.950000 Total energy: -2146.512752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.512752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.303512 (E_RNA) where: Base-Base interactions energy: -1424.644 where: short stacking energy: -640.233 Base-Backbone interact. energy: -1.434 local terms energy: -731.225948 where: bonds (distance) C4'-P energy: -134.561 bonds (distance) P-C4' energy: -139.915 flat angles C4'-P-C4' energy: -169.056 flat angles P-C4'-P energy: -97.191 tors. eta vs tors. theta energy: -190.504 Dist. restrs. and SS energy: 10.791 (S_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: 46 Temperature: 1.000000 Total energy: -1967.703825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.703825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.872518 (E_RNA) where: Base-Base interactions energy: -1330.622 where: short stacking energy: -566.557 Base-Backbone interact. energy: 3.562 local terms energy: -648.812102 where: bonds (distance) C4'-P energy: -121.160 bonds (distance) P-C4' energy: -135.934 flat angles C4'-P-C4' energy: -143.181 flat angles P-C4'-P energy: -102.448 tors. eta vs tors. theta energy: -146.089 Dist. restrs. and SS energy: 8.169 (S_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: -1887.139730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.139730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.727915 (E_RNA) where: Base-Base interactions energy: -1267.493 where: short stacking energy: -563.988 Base-Backbone interact. energy: -4.318 local terms energy: -625.917349 where: bonds (distance) C4'-P energy: -119.984 bonds (distance) P-C4' energy: -118.833 flat angles C4'-P-C4' energy: -142.856 flat angles P-C4'-P energy: -85.241 tors. eta vs tors. theta energy: -159.003 Dist. restrs. and SS energy: 10.588 (S_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: 46 Temperature: 1.100000 Total energy: -1682.971521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.971521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.349388 (E_RNA) where: Base-Base interactions energy: -1102.707 where: short stacking energy: -469.777 Base-Backbone interact. energy: -4.165 local terms energy: -577.477648 where: bonds (distance) C4'-P energy: -116.706 bonds (distance) P-C4' energy: -124.066 flat angles C4'-P-C4' energy: -132.353 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -114.506 Dist. restrs. and SS energy: 1.378 (S_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: 46 Temperature: 1.150000 Total energy: -1684.887197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.887197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.524476 (E_RNA) where: Base-Base interactions energy: -1109.577 where: short stacking energy: -508.598 Base-Backbone interact. energy: -0.981 local terms energy: -587.965774 where: bonds (distance) C4'-P energy: -130.516 bonds (distance) P-C4' energy: -112.567 flat angles C4'-P-C4' energy: -134.230 flat angles P-C4'-P energy: -74.544 tors. eta vs tors. theta energy: -136.109 Dist. restrs. and SS energy: 13.637 (S_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: 46 Temperature: 1.200000 Total energy: -1554.721498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.721498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.089746 (E_RNA) where: Base-Base interactions energy: -980.854 where: short stacking energy: -439.086 Base-Backbone interact. energy: -4.369 local terms energy: -571.866712 where: bonds (distance) C4'-P energy: -118.994 bonds (distance) P-C4' energy: -134.153 flat angles C4'-P-C4' energy: -112.402 flat angles P-C4'-P energy: -92.257 tors. eta vs tors. theta energy: -114.061 Dist. restrs. and SS energy: 2.368 (S_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: 46 Temperature: 1.250000 Total energy: -1366.421219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.421219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.839709 (E_RNA) where: Base-Base interactions energy: -869.287 where: short stacking energy: -363.770 Base-Backbone interact. energy: -0.250 local terms energy: -516.303142 where: bonds (distance) C4'-P energy: -114.385 bonds (distance) P-C4' energy: -115.202 flat angles C4'-P-C4' energy: -139.586 flat angles P-C4'-P energy: -64.487 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: 19.418 (S_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: 46 Temperature: 1.300000 Total energy: -1280.158743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.158743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.060197 (E_RNA) where: Base-Base interactions energy: -833.197 where: short stacking energy: -344.617 Base-Backbone interact. energy: -2.579 local terms energy: -458.284926 where: bonds (distance) C4'-P energy: -98.599 bonds (distance) P-C4' energy: -116.201 flat angles C4'-P-C4' energy: -103.795 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: 13.901 (S_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: 46 Temperature: 1.350000 Total energy: -1099.683238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.683238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.051603 (E_RNA) where: Base-Base interactions energy: -680.458 where: short stacking energy: -292.716 Base-Backbone interact. energy: -1.630 local terms energy: -442.963416 where: bonds (distance) C4'-P energy: -104.062 bonds (distance) P-C4' energy: -123.322 flat angles C4'-P-C4' energy: -99.970 flat angles P-C4'-P energy: -62.758 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 25.368 (S_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: 47 Temperature: 0.900000 Total energy: -2263.234614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.234614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.656082 (E_RNA) where: Base-Base interactions energy: -1562.619 where: short stacking energy: -663.763 Base-Backbone interact. energy: -3.102 local terms energy: -706.934439 where: bonds (distance) C4'-P energy: -144.236 bonds (distance) P-C4' energy: -139.551 flat angles C4'-P-C4' energy: -145.946 flat angles P-C4'-P energy: -94.284 tors. eta vs tors. theta energy: -182.918 Dist. restrs. and SS energy: 9.421 (S_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: 47 Temperature: 0.950000 Total energy: -2149.624177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.624177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.521227 (E_RNA) where: Base-Base interactions energy: -1444.853 where: short stacking energy: -652.065 Base-Backbone interact. energy: -1.384 local terms energy: -712.284124 where: bonds (distance) C4'-P energy: -115.309 bonds (distance) P-C4' energy: -130.355 flat angles C4'-P-C4' energy: -167.449 flat angles P-C4'-P energy: -97.954 tors. eta vs tors. theta energy: -201.217 Dist. restrs. and SS energy: 8.897 (S_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: 47 Temperature: 1.000000 Total energy: -2024.267374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.267374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.252616 (E_RNA) where: Base-Base interactions energy: -1350.536 where: short stacking energy: -571.118 Base-Backbone interact. energy: -3.577 local terms energy: -679.139681 where: bonds (distance) C4'-P energy: -146.662 bonds (distance) P-C4' energy: -133.676 flat angles C4'-P-C4' energy: -137.433 flat angles P-C4'-P energy: -98.995 tors. eta vs tors. theta energy: -162.373 Dist. restrs. and SS energy: 8.985 (S_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: -1842.999903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.999903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.620937 (E_RNA) where: Base-Base interactions energy: -1212.650 where: short stacking energy: -544.521 Base-Backbone interact. energy: -3.549 local terms energy: -636.421961 where: bonds (distance) C4'-P energy: -126.050 bonds (distance) P-C4' energy: -126.564 flat angles C4'-P-C4' energy: -145.370 flat angles P-C4'-P energy: -94.945 tors. eta vs tors. theta energy: -143.492 Dist. restrs. and SS energy: 9.621 (S_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: 47 Temperature: 1.100000 Total energy: -1725.238039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.238039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.867233 (E_RNA) where: Base-Base interactions energy: -1135.876 where: short stacking energy: -496.514 Base-Backbone interact. energy: -2.407 local terms energy: -590.584337 where: bonds (distance) C4'-P energy: -117.451 bonds (distance) P-C4' energy: -139.783 flat angles C4'-P-C4' energy: -131.681 flat angles P-C4'-P energy: -68.997 tors. eta vs tors. theta energy: -132.673 Dist. restrs. and SS energy: 3.629 (S_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: 47 Temperature: 1.150000 Total energy: -1653.809060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.809060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.053760 (E_RNA) where: Base-Base interactions energy: -1091.750 where: short stacking energy: -474.490 Base-Backbone interact. energy: -1.798 local terms energy: -575.505621 where: bonds (distance) C4'-P energy: -125.674 bonds (distance) P-C4' energy: -108.539 flat angles C4'-P-C4' energy: -134.067 flat angles P-C4'-P energy: -85.461 tors. eta vs tors. theta energy: -121.765 Dist. restrs. and SS energy: 15.245 (S_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: 47 Temperature: 1.200000 Total energy: -1536.647040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.647040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.950628 (E_RNA) where: Base-Base interactions energy: -1037.418 where: short stacking energy: -436.952 Base-Backbone interact. energy: 3.599 local terms energy: -505.131602 where: bonds (distance) C4'-P energy: -96.790 bonds (distance) P-C4' energy: -100.991 flat angles C4'-P-C4' energy: -115.206 flat angles P-C4'-P energy: -87.363 tors. eta vs tors. theta energy: -104.780 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1452.262960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.262960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.879194 (E_RNA) where: Base-Base interactions energy: -946.035 where: short stacking energy: -407.230 Base-Backbone interact. energy: 0.676 local terms energy: -515.519778 where: bonds (distance) C4'-P energy: -134.666 bonds (distance) P-C4' energy: -109.399 flat angles C4'-P-C4' energy: -121.876 flat angles P-C4'-P energy: -62.529 tors. eta vs tors. theta energy: -87.049 Dist. restrs. and SS energy: 8.616 (S_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: -1313.450176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.450176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.830374 (E_RNA) where: Base-Base interactions energy: -819.540 where: short stacking energy: -350.720 Base-Backbone interact. energy: -3.595 local terms energy: -501.695669 where: bonds (distance) C4'-P energy: -103.698 bonds (distance) P-C4' energy: -132.617 flat angles C4'-P-C4' energy: -120.352 flat angles P-C4'-P energy: -67.870 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: 11.380 (S_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: 47 Temperature: 1.350000 Total energy: -1158.792211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.792211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.583901 (E_RNA) where: Base-Base interactions energy: -738.752 where: short stacking energy: -299.657 Base-Backbone interact. energy: 8.695 local terms energy: -440.526798 where: bonds (distance) C4'-P energy: -110.165 bonds (distance) P-C4' energy: -126.342 flat angles C4'-P-C4' energy: -96.182 flat angles P-C4'-P energy: -58.409 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 11.792 (S_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: 48 Temperature: 0.900000 Total energy: -2278.297484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.297484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.720329 (E_RNA) where: Base-Base interactions energy: -1552.350 where: short stacking energy: -673.434 Base-Backbone interact. energy: -1.318 local terms energy: -733.052451 where: bonds (distance) C4'-P energy: -139.714 bonds (distance) P-C4' energy: -136.929 flat angles C4'-P-C4' energy: -160.092 flat angles P-C4'-P energy: -101.122 tors. eta vs tors. theta energy: -195.195 Dist. restrs. and SS energy: 8.423 (S_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: 48 Temperature: 0.950000 Total energy: -2169.924827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.924827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.151375 (E_RNA) where: Base-Base interactions energy: -1433.144 where: short stacking energy: -674.414 Base-Backbone interact. energy: -2.861 local terms energy: -747.146278 where: bonds (distance) C4'-P energy: -141.467 bonds (distance) P-C4' energy: -142.522 flat angles C4'-P-C4' energy: -147.477 flat angles P-C4'-P energy: -102.575 tors. eta vs tors. theta energy: -213.105 Dist. restrs. and SS energy: 13.227 (S_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: 48 Temperature: 1.000000 Total energy: -2017.039527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.039527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.671491 (E_RNA) where: Base-Base interactions energy: -1326.307 where: short stacking energy: -559.414 Base-Backbone interact. energy: -3.483 local terms energy: -696.881358 where: bonds (distance) C4'-P energy: -137.307 bonds (distance) P-C4' energy: -141.399 flat angles C4'-P-C4' energy: -153.476 flat angles P-C4'-P energy: -104.297 tors. eta vs tors. theta energy: -160.402 Dist. restrs. and SS energy: 9.632 (S_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: -1833.794666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.794666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.727773 (E_RNA) where: Base-Base interactions energy: -1212.431 where: short stacking energy: -520.817 Base-Backbone interact. energy: -3.310 local terms energy: -631.986554 where: bonds (distance) C4'-P energy: -126.442 bonds (distance) P-C4' energy: -125.407 flat angles C4'-P-C4' energy: -142.318 flat angles P-C4'-P energy: -90.266 tors. eta vs tors. theta energy: -147.552 Dist. restrs. and SS energy: 13.933 (S_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: -1743.281012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.281012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.291627 (E_RNA) where: Base-Base interactions energy: -1114.769 where: short stacking energy: -476.225 Base-Backbone interact. energy: -3.616 local terms energy: -626.907263 where: bonds (distance) C4'-P energy: -127.866 bonds (distance) P-C4' energy: -121.196 flat angles C4'-P-C4' energy: -149.908 flat angles P-C4'-P energy: -90.311 tors. eta vs tors. theta energy: -137.626 Dist. restrs. and SS energy: 2.011 (S_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: 48 Temperature: 1.150000 Total energy: -1674.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.274645 (E_RNA) where: Base-Base interactions energy: -1120.606 where: short stacking energy: -480.837 Base-Backbone interact. energy: -0.688 local terms energy: -563.980430 where: bonds (distance) C4'-P energy: -103.998 bonds (distance) P-C4' energy: -118.640 flat angles C4'-P-C4' energy: -129.140 flat angles P-C4'-P energy: -87.788 tors. eta vs tors. theta energy: -124.415 Dist. restrs. and SS energy: 11.025 (S_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: -1554.691876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.691876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.509718 (E_RNA) where: Base-Base interactions energy: -990.362 where: short stacking energy: -436.051 Base-Backbone interact. energy: -1.138 local terms energy: -566.010344 where: bonds (distance) C4'-P energy: -122.191 bonds (distance) P-C4' energy: -126.674 flat angles C4'-P-C4' energy: -124.636 flat angles P-C4'-P energy: -89.945 tors. eta vs tors. theta energy: -102.564 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1444.370990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.370990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.047832 (E_RNA) where: Base-Base interactions energy: -918.769 where: short stacking energy: -389.768 Base-Backbone interact. energy: 0.240 local terms energy: -538.519228 where: bonds (distance) C4'-P energy: -120.623 bonds (distance) P-C4' energy: -131.212 flat angles C4'-P-C4' energy: -129.625 flat angles P-C4'-P energy: -73.396 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: 12.677 (S_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: -1311.411192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.411192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.994431 (E_RNA) where: Base-Base interactions energy: -863.776 where: short stacking energy: -362.806 Base-Backbone interact. energy: -2.242 local terms energy: -451.976545 where: bonds (distance) C4'-P energy: -111.038 bonds (distance) P-C4' energy: -109.846 flat angles C4'-P-C4' energy: -116.728 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -73.324 Dist. restrs. and SS energy: 6.583 (S_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: 48 Temperature: 1.350000 Total energy: -1179.190491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.190491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.410958 (E_RNA) where: Base-Base interactions energy: -753.083 where: short stacking energy: -325.560 Base-Backbone interact. energy: 0.305 local terms energy: -444.632959 where: bonds (distance) C4'-P energy: -114.392 bonds (distance) P-C4' energy: -112.326 flat angles C4'-P-C4' energy: -106.473 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 18.220 (S_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: 49 Temperature: 0.900000 Total energy: -2305.413477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.413477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.884080 (E_RNA) where: Base-Base interactions energy: -1577.236 where: short stacking energy: -680.301 Base-Backbone interact. energy: -3.985 local terms energy: -736.662895 where: bonds (distance) C4'-P energy: -136.144 bonds (distance) P-C4' energy: -139.163 flat angles C4'-P-C4' energy: -155.695 flat angles P-C4'-P energy: -93.261 tors. eta vs tors. theta energy: -212.400 Dist. restrs. and SS energy: 12.471 (S_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: 49 Temperature: 0.950000 Total energy: -2170.656364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.656364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.427698 (E_RNA) where: Base-Base interactions energy: -1463.489 where: short stacking energy: -661.090 Base-Backbone interact. energy: -3.441 local terms energy: -713.497005 where: bonds (distance) C4'-P energy: -132.093 bonds (distance) P-C4' energy: -138.171 flat angles C4'-P-C4' energy: -155.939 flat angles P-C4'-P energy: -91.342 tors. eta vs tors. theta energy: -195.953 Dist. restrs. and SS energy: 9.771 (S_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: 49 Temperature: 1.000000 Total energy: -2004.202194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.202194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.577499 (E_RNA) where: Base-Base interactions energy: -1356.298 where: short stacking energy: -587.416 Base-Backbone interact. energy: -4.286 local terms energy: -653.993517 where: bonds (distance) C4'-P energy: -124.044 bonds (distance) P-C4' energy: -120.508 flat angles C4'-P-C4' energy: -139.784 flat angles P-C4'-P energy: -99.450 tors. eta vs tors. theta energy: -170.207 Dist. restrs. and SS energy: 10.375 (S_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: -1851.379752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.527634 (E_RNA) where: Base-Base interactions energy: -1203.135 where: short stacking energy: -542.455 Base-Backbone interact. energy: -5.111 local terms energy: -655.281502 where: bonds (distance) C4'-P energy: -121.562 bonds (distance) P-C4' energy: -141.230 flat angles C4'-P-C4' energy: -142.322 flat angles P-C4'-P energy: -98.518 tors. eta vs tors. theta energy: -151.650 Dist. restrs. and SS energy: 12.148 (S_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: -1791.332872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.332872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.826766 (E_RNA) where: Base-Base interactions energy: -1180.490 where: short stacking energy: -513.168 Base-Backbone interact. energy: -3.218 local terms energy: -609.118876 where: bonds (distance) C4'-P energy: -112.917 bonds (distance) P-C4' energy: -122.656 flat angles C4'-P-C4' energy: -144.098 flat angles P-C4'-P energy: -96.722 tors. eta vs tors. theta energy: -132.726 Dist. restrs. and SS energy: 1.494 (S_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: 49 Temperature: 1.150000 Total energy: -1611.620238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.620238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.443953 (E_RNA) where: Base-Base interactions energy: -1066.959 where: short stacking energy: -464.202 Base-Backbone interact. energy: -1.777 local terms energy: -552.707407 where: bonds (distance) C4'-P energy: -116.895 bonds (distance) P-C4' energy: -113.217 flat angles C4'-P-C4' energy: -128.797 flat angles P-C4'-P energy: -82.915 tors. eta vs tors. theta energy: -110.883 Dist. restrs. and SS energy: 9.824 (S_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: -1537.881135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.881135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.151033 (E_RNA) where: Base-Base interactions energy: -1029.774 where: short stacking energy: -441.500 Base-Backbone interact. energy: 2.574 local terms energy: -511.951162 where: bonds (distance) C4'-P energy: -111.257 bonds (distance) P-C4' energy: -100.740 flat angles C4'-P-C4' energy: -128.217 flat angles P-C4'-P energy: -75.703 tors. eta vs tors. theta energy: -96.035 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1465.687772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.687772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.779510 (E_RNA) where: Base-Base interactions energy: -931.393 where: short stacking energy: -401.538 Base-Backbone interact. energy: -2.023 local terms energy: -541.363898 where: bonds (distance) C4'-P energy: -116.142 bonds (distance) P-C4' energy: -118.247 flat angles C4'-P-C4' energy: -129.965 flat angles P-C4'-P energy: -79.413 tors. eta vs tors. theta energy: -97.597 Dist. restrs. and SS energy: 9.092 (S_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: -1311.880982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.880982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.484882 (E_RNA) where: Base-Base interactions energy: -827.434 where: short stacking energy: -353.598 Base-Backbone interact. energy: -4.513 local terms energy: -501.538154 where: bonds (distance) C4'-P energy: -122.714 bonds (distance) P-C4' energy: -112.280 flat angles C4'-P-C4' energy: -127.928 flat angles P-C4'-P energy: -65.553 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: 21.604 (S_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: 49 Temperature: 1.350000 Total energy: -1270.419583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.419583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.759647 (E_RNA) where: Base-Base interactions energy: -832.607 where: short stacking energy: -356.164 Base-Backbone interact. energy: -0.778 local terms energy: -447.374581 where: bonds (distance) C4'-P energy: -88.310 bonds (distance) P-C4' energy: -112.134 flat angles C4'-P-C4' energy: -108.476 flat angles P-C4'-P energy: -63.038 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: 10.340 (S_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: 50 Temperature: 0.900000 Total energy: -2334.714421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.714421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.300326 (E_RNA) where: Base-Base interactions energy: -1602.001 where: short stacking energy: -674.587 Base-Backbone interact. energy: -5.049 local terms energy: -737.250292 where: bonds (distance) C4'-P energy: -138.651 bonds (distance) P-C4' energy: -142.701 flat angles C4'-P-C4' energy: -146.223 flat angles P-C4'-P energy: -106.491 tors. eta vs tors. theta energy: -203.184 Dist. restrs. and SS energy: 9.586 (S_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: 50 Temperature: 0.950000 Total energy: -2130.519587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.519587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.325033 (E_RNA) where: Base-Base interactions energy: -1440.587 where: short stacking energy: -655.122 Base-Backbone interact. energy: -5.098 local terms energy: -705.640485 where: bonds (distance) C4'-P energy: -132.905 bonds (distance) P-C4' energy: -141.289 flat angles C4'-P-C4' energy: -144.910 flat angles P-C4'-P energy: -91.071 tors. eta vs tors. theta energy: -195.465 Dist. restrs. and SS energy: 20.805 (S_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: 50 Temperature: 1.000000 Total energy: -1978.405876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.405876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.779935 (E_RNA) where: Base-Base interactions energy: -1308.393 where: short stacking energy: -573.079 Base-Backbone interact. energy: -7.474 local terms energy: -670.912609 where: bonds (distance) C4'-P energy: -126.197 bonds (distance) P-C4' energy: -139.088 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -91.059 tors. eta vs tors. theta energy: -167.731 Dist. restrs. and SS energy: 8.374 (S_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: -1840.741056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.741056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.218213 (E_RNA) where: Base-Base interactions energy: -1239.241 where: short stacking energy: -532.256 Base-Backbone interact. energy: -1.174 local terms energy: -609.803005 where: bonds (distance) C4'-P energy: -111.086 bonds (distance) P-C4' energy: -140.896 flat angles C4'-P-C4' energy: -135.389 flat angles P-C4'-P energy: -81.325 tors. eta vs tors. theta energy: -141.108 Dist. restrs. and SS energy: 9.477 (S_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: -1775.505247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.505247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.756712 (E_RNA) where: Base-Base interactions energy: -1141.698 where: short stacking energy: -512.493 Base-Backbone interact. energy: -2.094 local terms energy: -633.964782 where: bonds (distance) C4'-P energy: -131.913 bonds (distance) P-C4' energy: -133.057 flat angles C4'-P-C4' energy: -137.722 flat angles P-C4'-P energy: -83.269 tors. eta vs tors. theta energy: -148.004 Dist. restrs. and SS energy: 2.251 (S_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: 50 Temperature: 1.150000 Total energy: -1628.663156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.663156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.368447 (E_RNA) where: Base-Base interactions energy: -1094.789 where: short stacking energy: -461.807 Base-Backbone interact. energy: 1.020 local terms energy: -547.598959 where: bonds (distance) C4'-P energy: -120.498 bonds (distance) P-C4' energy: -108.056 flat angles C4'-P-C4' energy: -127.233 flat angles P-C4'-P energy: -80.150 tors. eta vs tors. theta energy: -111.662 Dist. restrs. and SS energy: 12.705 (S_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: 50 Temperature: 1.200000 Total energy: -1582.841257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.841257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.067880 (E_RNA) where: Base-Base interactions energy: -1001.005 where: short stacking energy: -439.852 Base-Backbone interact. energy: 2.564 local terms energy: -585.627041 where: bonds (distance) C4'-P energy: -117.281 bonds (distance) P-C4' energy: -131.760 flat angles C4'-P-C4' energy: -134.769 flat angles P-C4'-P energy: -80.209 tors. eta vs tors. theta energy: -121.607 Dist. restrs. and SS energy: 1.227 (S_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: 50 Temperature: 1.250000 Total energy: -1408.153615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.153615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.955032 (E_RNA) where: Base-Base interactions energy: -898.907 where: short stacking energy: -371.268 Base-Backbone interact. energy: -1.575 local terms energy: -518.472651 where: bonds (distance) C4'-P energy: -125.879 bonds (distance) P-C4' energy: -105.547 flat angles C4'-P-C4' energy: -114.446 flat angles P-C4'-P energy: -72.219 tors. eta vs tors. theta energy: -100.382 Dist. restrs. and SS energy: 10.801 (S_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: 50 Temperature: 1.300000 Total energy: -1237.718453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.718453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.167211 (E_RNA) where: Base-Base interactions energy: -790.266 where: short stacking energy: -329.252 Base-Backbone interact. energy: 1.864 local terms energy: -460.765333 where: bonds (distance) C4'-P energy: -104.683 bonds (distance) P-C4' energy: -124.896 flat angles C4'-P-C4' energy: -111.776 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 11.449 (S_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: 50 Temperature: 1.350000 Total energy: -1169.831500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.831500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.808481 (E_RNA) where: Base-Base interactions energy: -733.736 where: short stacking energy: -336.149 Base-Backbone interact. energy: 1.026 local terms energy: -463.097950 where: bonds (distance) C4'-P energy: -99.713 bonds (distance) P-C4' energy: -110.801 flat angles C4'-P-C4' energy: -125.607 flat angles P-C4'-P energy: -71.033 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 25.977 (S_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: 51 Temperature: 0.900000 Total energy: -2346.668478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.668478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.117044 (E_RNA) where: Base-Base interactions energy: -1623.651 where: short stacking energy: -683.393 Base-Backbone interact. energy: -1.802 local terms energy: -730.664702 where: bonds (distance) C4'-P energy: -123.994 bonds (distance) P-C4' energy: -128.306 flat angles C4'-P-C4' energy: -155.396 flat angles P-C4'-P energy: -115.441 tors. eta vs tors. theta energy: -207.527 Dist. restrs. and SS energy: 9.449 (S_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: 51 Temperature: 0.950000 Total energy: -2149.666806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.666806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.177376 (E_RNA) where: Base-Base interactions energy: -1446.336 where: short stacking energy: -643.644 Base-Backbone interact. energy: -2.297 local terms energy: -714.544041 where: bonds (distance) C4'-P energy: -137.098 bonds (distance) P-C4' energy: -146.832 flat angles C4'-P-C4' energy: -135.097 flat angles P-C4'-P energy: -99.123 tors. eta vs tors. theta energy: -196.394 Dist. restrs. and SS energy: 13.511 (S_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: 51 Temperature: 1.000000 Total energy: -1972.616497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.616497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.397780 (E_RNA) where: Base-Base interactions energy: -1323.299 where: short stacking energy: -544.061 Base-Backbone interact. energy: 3.976 local terms energy: -661.074466 where: bonds (distance) C4'-P energy: -129.636 bonds (distance) P-C4' energy: -133.668 flat angles C4'-P-C4' energy: -139.376 flat angles P-C4'-P energy: -93.879 tors. eta vs tors. theta energy: -164.516 Dist. restrs. and SS energy: 7.781 (S_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: 51 Temperature: 1.050000 Total energy: -1845.626494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.626494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.598958 (E_RNA) where: Base-Base interactions energy: -1220.820 where: short stacking energy: -518.401 Base-Backbone interact. energy: -2.080 local terms energy: -635.699430 where: bonds (distance) C4'-P energy: -127.313 bonds (distance) P-C4' energy: -113.675 flat angles C4'-P-C4' energy: -146.476 flat angles P-C4'-P energy: -98.963 tors. eta vs tors. theta energy: -149.273 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1725.128649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.128649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.221802 (E_RNA) where: Base-Base interactions energy: -1147.137 where: short stacking energy: -494.500 Base-Backbone interact. energy: 0.465 local terms energy: -580.549920 where: bonds (distance) C4'-P energy: -110.325 bonds (distance) P-C4' energy: -120.470 flat angles C4'-P-C4' energy: -140.988 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -134.051 Dist. restrs. and SS energy: 2.093 (S_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: 51 Temperature: 1.150000 Total energy: -1619.334539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.334539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.998480 (E_RNA) where: Base-Base interactions energy: -1069.108 where: short stacking energy: -460.957 Base-Backbone interact. energy: -1.553 local terms energy: -560.337510 where: bonds (distance) C4'-P energy: -112.354 bonds (distance) P-C4' energy: -122.871 flat angles C4'-P-C4' energy: -132.152 flat angles P-C4'-P energy: -79.215 tors. eta vs tors. theta energy: -113.746 Dist. restrs. and SS energy: 11.664 (S_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: 51 Temperature: 1.200000 Total energy: -1521.840452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.840452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.013455 (E_RNA) where: Base-Base interactions energy: -980.587 where: short stacking energy: -412.183 Base-Backbone interact. energy: 1.395 local terms energy: -552.820694 where: bonds (distance) C4'-P energy: -127.191 bonds (distance) P-C4' energy: -127.908 flat angles C4'-P-C4' energy: -111.581 flat angles P-C4'-P energy: -73.176 tors. eta vs tors. theta energy: -112.964 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1433.245834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.245834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.045138 (E_RNA) where: Base-Base interactions energy: -945.850 where: short stacking energy: -399.639 Base-Backbone interact. energy: 1.478 local terms energy: -498.673376 where: bonds (distance) C4'-P energy: -100.316 bonds (distance) P-C4' energy: -112.600 flat angles C4'-P-C4' energy: -113.731 flat angles P-C4'-P energy: -79.863 tors. eta vs tors. theta energy: -92.163 Dist. restrs. and SS energy: 9.799 (S_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: 51 Temperature: 1.300000 Total energy: -1309.189180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.189180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.929664 (E_RNA) where: Base-Base interactions energy: -833.097 where: short stacking energy: -345.694 Base-Backbone interact. energy: -4.085 local terms energy: -483.747523 where: bonds (distance) C4'-P energy: -104.373 bonds (distance) P-C4' energy: -111.975 flat angles C4'-P-C4' energy: -123.445 flat angles P-C4'-P energy: -81.065 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 11.740 (S_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: 51 Temperature: 1.350000 Total energy: -1120.881924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.881924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.181502 (E_RNA) where: Base-Base interactions energy: -705.472 where: short stacking energy: -262.364 Base-Backbone interact. energy: -2.107 local terms energy: -439.602858 where: bonds (distance) C4'-P energy: -104.680 bonds (distance) P-C4' energy: -115.010 flat angles C4'-P-C4' energy: -115.354 flat angles P-C4'-P energy: -70.362 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 26.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2341.906623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.906623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.949535 (E_RNA) where: Base-Base interactions energy: -1613.386 where: short stacking energy: -654.155 Base-Backbone interact. energy: -3.239 local terms energy: -736.324712 where: bonds (distance) C4'-P energy: -132.542 bonds (distance) P-C4' energy: -140.334 flat angles C4'-P-C4' energy: -156.244 flat angles P-C4'-P energy: -111.820 tors. eta vs tors. theta energy: -195.385 Dist. restrs. and SS energy: 11.043 (S_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: 52 Temperature: 0.950000 Total energy: -2154.834710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.834710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.129114 (E_RNA) where: Base-Base interactions energy: -1429.727 where: short stacking energy: -633.064 Base-Backbone interact. energy: 3.931 local terms energy: -740.333910 where: bonds (distance) C4'-P energy: -137.960 bonds (distance) P-C4' energy: -134.524 flat angles C4'-P-C4' energy: -163.889 flat angles P-C4'-P energy: -109.376 tors. eta vs tors. theta energy: -194.586 Dist. restrs. and SS energy: 11.294 (S_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: 52 Temperature: 1.000000 Total energy: -1994.012102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.012102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.957138 (E_RNA) where: Base-Base interactions energy: -1333.543 where: short stacking energy: -581.021 Base-Backbone interact. energy: -1.386 local terms energy: -671.027382 where: bonds (distance) C4'-P energy: -127.393 bonds (distance) P-C4' energy: -131.610 flat angles C4'-P-C4' energy: -140.198 flat angles P-C4'-P energy: -100.770 tors. eta vs tors. theta energy: -171.056 Dist. restrs. and SS energy: 11.945 (S_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: 52 Temperature: 1.050000 Total energy: -1833.121414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.121414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.356953 (E_RNA) where: Base-Base interactions energy: -1211.022 where: short stacking energy: -518.453 Base-Backbone interact. energy: -1.350 local terms energy: -628.984266 where: bonds (distance) C4'-P energy: -128.004 bonds (distance) P-C4' energy: -119.038 flat angles C4'-P-C4' energy: -138.321 flat angles P-C4'-P energy: -94.526 tors. eta vs tors. theta energy: -149.095 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1768.133035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.133035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.243231 (E_RNA) where: Base-Base interactions energy: -1146.717 where: short stacking energy: -504.968 Base-Backbone interact. energy: -2.469 local terms energy: -620.057677 where: bonds (distance) C4'-P energy: -128.022 bonds (distance) P-C4' energy: -142.323 flat angles C4'-P-C4' energy: -127.623 flat angles P-C4'-P energy: -77.589 tors. eta vs tors. theta energy: -144.500 Dist. restrs. and SS energy: 1.110 (S_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: 52 Temperature: 1.150000 Total energy: -1664.282929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.282929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.632161 (E_RNA) where: Base-Base interactions energy: -1102.647 where: short stacking energy: -475.029 Base-Backbone interact. energy: -0.514 local terms energy: -573.470745 where: bonds (distance) C4'-P energy: -129.297 bonds (distance) P-C4' energy: -114.345 flat angles C4'-P-C4' energy: -127.518 flat angles P-C4'-P energy: -67.075 tors. eta vs tors. theta energy: -135.236 Dist. restrs. and SS energy: 12.349 (S_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: 52 Temperature: 1.200000 Total energy: -1543.914706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.914706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.896566 (E_RNA) where: Base-Base interactions energy: -1019.454 where: short stacking energy: -453.610 Base-Backbone interact. energy: 4.114 local terms energy: -531.555820 where: bonds (distance) C4'-P energy: -112.455 bonds (distance) P-C4' energy: -107.357 flat angles C4'-P-C4' energy: -117.407 flat angles P-C4'-P energy: -73.309 tors. eta vs tors. theta energy: -121.027 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1407.033342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.033342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.731690 (E_RNA) where: Base-Base interactions energy: -921.872 where: short stacking energy: -387.220 Base-Backbone interact. energy: 6.103 local terms energy: -497.962640 where: bonds (distance) C4'-P energy: -121.150 bonds (distance) P-C4' energy: -118.804 flat angles C4'-P-C4' energy: -115.330 flat angles P-C4'-P energy: -65.784 tors. eta vs tors. theta energy: -76.894 Dist. restrs. and SS energy: 6.698 (S_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: 52 Temperature: 1.300000 Total energy: -1301.017544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.017544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.328749 (E_RNA) where: Base-Base interactions energy: -863.955 where: short stacking energy: -357.329 Base-Backbone interact. energy: 2.684 local terms energy: -450.056854 where: bonds (distance) C4'-P energy: -101.673 bonds (distance) P-C4' energy: -93.966 flat angles C4'-P-C4' energy: -107.890 flat angles P-C4'-P energy: -68.177 tors. eta vs tors. theta energy: -78.350 Dist. restrs. and SS energy: 10.311 (S_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: -1214.034758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.034758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.199858 (E_RNA) where: Base-Base interactions energy: -783.056 where: short stacking energy: -296.789 Base-Backbone interact. energy: 1.812 local terms energy: -448.956544 where: bonds (distance) C4'-P energy: -102.426 bonds (distance) P-C4' energy: -119.094 flat angles C4'-P-C4' energy: -125.205 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 16.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2336.410389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.410389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.800768 (E_RNA) where: Base-Base interactions energy: -1590.736 where: short stacking energy: -679.628 Base-Backbone interact. energy: -4.003 local terms energy: -753.062072 where: bonds (distance) C4'-P energy: -138.912 bonds (distance) P-C4' energy: -152.422 flat angles C4'-P-C4' energy: -163.592 flat angles P-C4'-P energy: -97.130 tors. eta vs tors. theta energy: -201.006 Dist. restrs. and SS energy: 11.390 (S_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: 53 Temperature: 0.950000 Total energy: -2147.692333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.692333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.831865 (E_RNA) where: Base-Base interactions energy: -1445.416 where: short stacking energy: -634.951 Base-Backbone interact. energy: 1.235 local terms energy: -716.650804 where: bonds (distance) C4'-P energy: -126.128 bonds (distance) P-C4' energy: -132.248 flat angles C4'-P-C4' energy: -164.697 flat angles P-C4'-P energy: -92.947 tors. eta vs tors. theta energy: -200.631 Dist. restrs. and SS energy: 13.140 (S_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: 53 Temperature: 1.000000 Total energy: -1989.358374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.358374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.444501 (E_RNA) where: Base-Base interactions energy: -1311.852 where: short stacking energy: -553.011 Base-Backbone interact. energy: -2.920 local terms energy: -688.672454 where: bonds (distance) C4'-P energy: -146.563 bonds (distance) P-C4' energy: -130.071 flat angles C4'-P-C4' energy: -138.516 flat angles P-C4'-P energy: -103.908 tors. eta vs tors. theta energy: -169.614 Dist. restrs. and SS energy: 14.086 (S_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: -1864.305367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.305367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.357760 (E_RNA) where: Base-Base interactions energy: -1215.490 where: short stacking energy: -538.528 Base-Backbone interact. energy: -7.479 local terms energy: -643.388731 where: bonds (distance) C4'-P energy: -130.077 bonds (distance) P-C4' energy: -135.290 flat angles C4'-P-C4' energy: -154.443 flat angles P-C4'-P energy: -79.452 tors. eta vs tors. theta energy: -144.127 Dist. restrs. and SS energy: 2.052 (S_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: 53 Temperature: 1.100000 Total energy: -1783.126572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.126572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.949173 (E_RNA) where: Base-Base interactions energy: -1198.534 where: short stacking energy: -506.173 Base-Backbone interact. energy: -0.747 local terms energy: -598.667968 where: bonds (distance) C4'-P energy: -118.636 bonds (distance) P-C4' energy: -123.541 flat angles C4'-P-C4' energy: -128.432 flat angles P-C4'-P energy: -86.433 tors. eta vs tors. theta energy: -141.625 Dist. restrs. and SS energy: 14.823 (S_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: 53 Temperature: 1.150000 Total energy: -1640.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.611189 (E_RNA) where: Base-Base interactions energy: -1053.200 where: short stacking energy: -467.829 Base-Backbone interact. energy: -1.021 local terms energy: -599.389882 where: bonds (distance) C4'-P energy: -133.672 bonds (distance) P-C4' energy: -131.795 flat angles C4'-P-C4' energy: -129.771 flat angles P-C4'-P energy: -83.175 tors. eta vs tors. theta energy: -120.978 Dist. restrs. and SS energy: 13.538 (S_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: 53 Temperature: 1.200000 Total energy: -1527.722031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.722031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.078512 (E_RNA) where: Base-Base interactions energy: -956.489 where: short stacking energy: -433.001 Base-Backbone interact. energy: 0.462 local terms energy: -580.051156 where: bonds (distance) C4'-P energy: -121.765 bonds (distance) P-C4' energy: -132.968 flat angles C4'-P-C4' energy: -136.306 flat angles P-C4'-P energy: -79.798 tors. eta vs tors. theta energy: -109.214 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1345.709580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.709580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.260468 (E_RNA) where: Base-Base interactions energy: -869.760 where: short stacking energy: -350.857 Base-Backbone interact. energy: 1.676 local terms energy: -486.177298 where: bonds (distance) C4'-P energy: -101.777 bonds (distance) P-C4' energy: -128.106 flat angles C4'-P-C4' energy: -123.541 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -69.883 Dist. restrs. and SS energy: 8.551 (S_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: 53 Temperature: 1.300000 Total energy: -1333.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.015773 (E_RNA) where: Base-Base interactions energy: -860.911 where: short stacking energy: -350.866 Base-Backbone interact. energy: 2.789 local terms energy: -485.894421 where: bonds (distance) C4'-P energy: -119.727 bonds (distance) P-C4' energy: -110.780 flat angles C4'-P-C4' energy: -122.666 flat angles P-C4'-P energy: -65.119 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 10.508 (S_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: -1150.177273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.177273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.299423 (E_RNA) where: Base-Base interactions energy: -735.069 where: short stacking energy: -318.947 Base-Backbone interact. energy: 4.014 local terms energy: -436.244046 where: bonds (distance) C4'-P energy: -102.185 bonds (distance) P-C4' energy: -104.620 flat angles C4'-P-C4' energy: -113.566 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: 17.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2322.240156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.240156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.421074 (E_RNA) where: Base-Base interactions energy: -1601.330 where: short stacking energy: -676.126 Base-Backbone interact. energy: -3.344 local terms energy: -728.747197 where: bonds (distance) C4'-P energy: -131.055 bonds (distance) P-C4' energy: -136.572 flat angles C4'-P-C4' energy: -162.840 flat angles P-C4'-P energy: -105.527 tors. eta vs tors. theta energy: -192.754 Dist. restrs. and SS energy: 11.181 (S_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: 54 Temperature: 0.950000 Total energy: -2192.960993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.960993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.323002 (E_RNA) where: Base-Base interactions energy: -1469.349 where: short stacking energy: -656.912 Base-Backbone interact. energy: -1.062 local terms energy: -732.912226 where: bonds (distance) C4'-P energy: -142.518 bonds (distance) P-C4' energy: -135.081 flat angles C4'-P-C4' energy: -146.682 flat angles P-C4'-P energy: -106.318 tors. eta vs tors. theta energy: -202.312 Dist. restrs. and SS energy: 10.362 (S_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: 54 Temperature: 1.000000 Total energy: -2001.683349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.683349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.276754 (E_RNA) where: Base-Base interactions energy: -1347.617 where: short stacking energy: -593.331 Base-Backbone interact. energy: -1.904 local terms energy: -668.756603 where: bonds (distance) C4'-P energy: -133.496 bonds (distance) P-C4' energy: -123.788 flat angles C4'-P-C4' energy: -144.772 flat angles P-C4'-P energy: -82.259 tors. eta vs tors. theta energy: -184.441 Dist. restrs. and SS energy: 16.593 (S_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: -1889.068221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.068221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.784128 (E_RNA) where: Base-Base interactions energy: -1282.798 where: short stacking energy: -543.747 Base-Backbone interact. energy: -4.623 local terms energy: -603.362920 where: bonds (distance) C4'-P energy: -118.541 bonds (distance) P-C4' energy: -109.898 flat angles C4'-P-C4' energy: -140.100 flat angles P-C4'-P energy: -77.453 tors. eta vs tors. theta energy: -157.370 Dist. restrs. and SS energy: 1.716 (S_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: -1840.555789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.555789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.845630 (E_RNA) where: Base-Base interactions energy: -1228.705 where: short stacking energy: -525.106 Base-Backbone interact. energy: 1.737 local terms energy: -623.877339 where: bonds (distance) C4'-P energy: -123.420 bonds (distance) P-C4' energy: -138.483 flat angles C4'-P-C4' energy: -131.894 flat angles P-C4'-P energy: -94.371 tors. eta vs tors. theta energy: -135.709 Dist. restrs. and SS energy: 10.290 (S_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: 54 Temperature: 1.150000 Total energy: -1652.924749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.924749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.790480 (E_RNA) where: Base-Base interactions energy: -1080.153 where: short stacking energy: -452.685 Base-Backbone interact. energy: 4.341 local terms energy: -583.978498 where: bonds (distance) C4'-P energy: -101.046 bonds (distance) P-C4' energy: -134.071 flat angles C4'-P-C4' energy: -134.930 flat angles P-C4'-P energy: -79.814 tors. eta vs tors. theta energy: -134.117 Dist. restrs. and SS energy: 6.866 (S_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: -1495.983021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.983021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.194084 (E_RNA) where: Base-Base interactions energy: -943.354 where: short stacking energy: -411.314 Base-Backbone interact. energy: 3.665 local terms energy: -559.505385 where: bonds (distance) C4'-P energy: -136.811 bonds (distance) P-C4' energy: -101.574 flat angles C4'-P-C4' energy: -125.039 flat angles P-C4'-P energy: -81.698 tors. eta vs tors. theta energy: -114.383 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1323.577701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.577701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.381822 (E_RNA) where: Base-Base interactions energy: -826.873 where: short stacking energy: -358.552 Base-Backbone interact. energy: 2.018 local terms energy: -508.527006 where: bonds (distance) C4'-P energy: -117.325 bonds (distance) P-C4' energy: -124.243 flat angles C4'-P-C4' energy: -108.965 flat angles P-C4'-P energy: -74.173 tors. eta vs tors. theta energy: -83.820 Dist. restrs. and SS energy: 9.804 (S_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: 54 Temperature: 1.300000 Total energy: -1294.132922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.132922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.891466 (E_RNA) where: Base-Base interactions energy: -858.150 where: short stacking energy: -368.263 Base-Backbone interact. energy: 8.104 local terms energy: -465.846006 where: bonds (distance) C4'-P energy: -101.269 bonds (distance) P-C4' energy: -106.339 flat angles C4'-P-C4' energy: -116.515 flat angles P-C4'-P energy: -71.142 tors. eta vs tors. theta energy: -70.581 Dist. restrs. and SS energy: 21.759 (S_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: 54 Temperature: 1.350000 Total energy: -1187.310550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.310550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.043693 (E_RNA) where: Base-Base interactions energy: -753.120 where: short stacking energy: -318.211 Base-Backbone interact. energy: -1.083 local terms energy: -450.840531 where: bonds (distance) C4'-P energy: -120.581 bonds (distance) P-C4' energy: -104.069 flat angles C4'-P-C4' energy: -114.876 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 17.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2338.671388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.671388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.905756 (E_RNA) where: Base-Base interactions energy: -1606.449 where: short stacking energy: -677.842 Base-Backbone interact. energy: -5.845 local terms energy: -735.611255 where: bonds (distance) C4'-P energy: -142.944 bonds (distance) P-C4' energy: -132.359 flat angles C4'-P-C4' energy: -166.885 flat angles P-C4'-P energy: -102.503 tors. eta vs tors. theta energy: -190.920 Dist. restrs. and SS energy: 9.234 (S_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: 55 Temperature: 0.950000 Total energy: -2172.011507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.011507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.042777 (E_RNA) where: Base-Base interactions energy: -1449.396 where: short stacking energy: -621.172 Base-Backbone interact. energy: -3.845 local terms energy: -731.801459 where: bonds (distance) C4'-P energy: -132.739 bonds (distance) P-C4' energy: -145.728 flat angles C4'-P-C4' energy: -159.029 flat angles P-C4'-P energy: -96.531 tors. eta vs tors. theta energy: -197.776 Dist. restrs. and SS energy: 13.031 (S_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: 55 Temperature: 1.000000 Total energy: -2034.107518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.107518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.174199 (E_RNA) where: Base-Base interactions energy: -1354.824 where: short stacking energy: -584.071 Base-Backbone interact. energy: -4.732 local terms energy: -689.617748 where: bonds (distance) C4'-P energy: -142.221 bonds (distance) P-C4' energy: -123.508 flat angles C4'-P-C4' energy: -143.946 flat angles P-C4'-P energy: -108.015 tors. eta vs tors. theta energy: -171.927 Dist. restrs. and SS energy: 15.067 (S_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: -1956.045901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.045901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.449487 (E_RNA) where: Base-Base interactions energy: -1288.742 where: short stacking energy: -565.524 Base-Backbone interact. energy: -4.190 local terms energy: -664.517385 where: bonds (distance) C4'-P energy: -123.458 bonds (distance) P-C4' energy: -137.818 flat angles C4'-P-C4' energy: -155.589 flat angles P-C4'-P energy: -81.832 tors. eta vs tors. theta energy: -165.820 Dist. restrs. and SS energy: 1.404 (S_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: -1832.234647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.234647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.978169 (E_RNA) where: Base-Base interactions energy: -1220.497 where: short stacking energy: -526.991 Base-Backbone interact. energy: -2.740 local terms energy: -620.741469 where: bonds (distance) C4'-P energy: -102.964 bonds (distance) P-C4' energy: -126.477 flat angles C4'-P-C4' energy: -149.894 flat angles P-C4'-P energy: -94.647 tors. eta vs tors. theta energy: -146.759 Dist. restrs. and SS energy: 11.744 (S_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: 55 Temperature: 1.150000 Total energy: -1668.652425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.652425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.678198 (E_RNA) where: Base-Base interactions energy: -1098.071 where: short stacking energy: -477.296 Base-Backbone interact. energy: -0.049 local terms energy: -578.558646 where: bonds (distance) C4'-P energy: -117.729 bonds (distance) P-C4' energy: -147.883 flat angles C4'-P-C4' energy: -107.699 flat angles P-C4'-P energy: -72.992 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 8.026 (S_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: -1474.679411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.679411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.534246 (E_RNA) where: Base-Base interactions energy: -946.991 where: short stacking energy: -412.296 Base-Backbone interact. energy: -3.722 local terms energy: -525.820802 where: bonds (distance) C4'-P energy: -120.401 bonds (distance) P-C4' energy: -116.121 flat angles C4'-P-C4' energy: -105.939 flat angles P-C4'-P energy: -69.243 tors. eta vs tors. theta energy: -114.117 Dist. restrs. and SS energy: 1.855 (S_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: 55 Temperature: 1.250000 Total energy: -1376.022361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.022361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.814837 (E_RNA) where: Base-Base interactions energy: -909.594 where: short stacking energy: -397.781 Base-Backbone interact. energy: 2.070 local terms energy: -479.290280 where: bonds (distance) C4'-P energy: -109.987 bonds (distance) P-C4' energy: -116.405 flat angles C4'-P-C4' energy: -105.903 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -87.142 Dist. restrs. and SS energy: 10.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1233.245543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.245543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.174086 (E_RNA) where: Base-Base interactions energy: -768.826 where: short stacking energy: -315.912 Base-Backbone interact. energy: 0.322 local terms energy: -478.669832 where: bonds (distance) C4'-P energy: -109.206 bonds (distance) P-C4' energy: -129.808 flat angles C4'-P-C4' energy: -105.361 flat angles P-C4'-P energy: -58.951 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: 13.929 (S_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: 55 Temperature: 1.350000 Total energy: -1217.942943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.942943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.938257 (E_RNA) where: Base-Base interactions energy: -784.374 where: short stacking energy: -331.308 Base-Backbone interact. energy: -6.308 local terms energy: -438.256425 where: bonds (distance) C4'-P energy: -101.982 bonds (distance) P-C4' energy: -103.592 flat angles C4'-P-C4' energy: -121.329 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2395.023021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.023021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.514937 (E_RNA) where: Base-Base interactions energy: -1658.217 where: short stacking energy: -689.347 Base-Backbone interact. energy: -5.483 local terms energy: -739.814772 where: bonds (distance) C4'-P energy: -140.454 bonds (distance) P-C4' energy: -134.957 flat angles C4'-P-C4' energy: -156.841 flat angles P-C4'-P energy: -98.628 tors. eta vs tors. theta energy: -208.935 Dist. restrs. and SS energy: 8.492 (S_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: 56 Temperature: 0.950000 Total energy: -2132.452412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.452412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.736747 (E_RNA) where: Base-Base interactions energy: -1433.784 where: short stacking energy: -628.594 Base-Backbone interact. energy: -2.842 local terms energy: -708.110644 where: bonds (distance) C4'-P energy: -137.798 bonds (distance) P-C4' energy: -124.109 flat angles C4'-P-C4' energy: -152.641 flat angles P-C4'-P energy: -99.306 tors. eta vs tors. theta energy: -194.257 Dist. restrs. and SS energy: 12.284 (S_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: 56 Temperature: 1.000000 Total energy: -2045.063436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.063436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.545830 (E_RNA) where: Base-Base interactions energy: -1379.234 where: short stacking energy: -585.702 Base-Backbone interact. energy: 0.193 local terms energy: -682.505140 where: bonds (distance) C4'-P energy: -137.068 bonds (distance) P-C4' energy: -137.284 flat angles C4'-P-C4' energy: -144.114 flat angles P-C4'-P energy: -84.425 tors. eta vs tors. theta energy: -179.613 Dist. restrs. and SS energy: 16.482 (S_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: -1893.282912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.282912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.220785 (E_RNA) where: Base-Base interactions energy: -1212.473 where: short stacking energy: -534.168 Base-Backbone interact. energy: -0.731 local terms energy: -681.016942 where: bonds (distance) C4'-P energy: -149.894 bonds (distance) P-C4' energy: -141.707 flat angles C4'-P-C4' energy: -146.765 flat angles P-C4'-P energy: -93.916 tors. eta vs tors. theta energy: -148.735 Dist. restrs. and SS energy: 0.938 (S_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: -1759.237638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.237638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.960814 (E_RNA) where: Base-Base interactions energy: -1164.976 where: short stacking energy: -504.017 Base-Backbone interact. energy: 1.361 local terms energy: -605.346178 where: bonds (distance) C4'-P energy: -109.091 bonds (distance) P-C4' energy: -144.773 flat angles C4'-P-C4' energy: -130.337 flat angles P-C4'-P energy: -85.469 tors. eta vs tors. theta energy: -135.676 Dist. restrs. and SS energy: 9.723 (S_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: 56 Temperature: 1.150000 Total energy: -1647.177267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.177267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.320520 (E_RNA) where: Base-Base interactions energy: -1093.314 where: short stacking energy: -461.732 Base-Backbone interact. energy: -1.929 local terms energy: -563.076936 where: bonds (distance) C4'-P energy: -128.448 bonds (distance) P-C4' energy: -110.051 flat angles C4'-P-C4' energy: -137.553 flat angles P-C4'-P energy: -80.658 tors. eta vs tors. theta energy: -106.367 Dist. restrs. and SS energy: 11.143 (S_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: -1521.807207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.366469 (E_RNA) where: Base-Base interactions energy: -1026.228 where: short stacking energy: -466.699 Base-Backbone interact. energy: 0.606 local terms energy: -501.744717 where: bonds (distance) C4'-P energy: -104.078 bonds (distance) P-C4' energy: -117.178 flat angles C4'-P-C4' energy: -113.205 flat angles P-C4'-P energy: -63.536 tors. eta vs tors. theta energy: -103.748 Dist. restrs. and SS energy: 5.559 (S_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: 56 Temperature: 1.250000 Total energy: -1371.080454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.080454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.334400 (E_RNA) where: Base-Base interactions energy: -912.119 where: short stacking energy: -387.724 Base-Backbone interact. energy: 0.856 local terms energy: -471.071240 where: bonds (distance) C4'-P energy: -109.043 bonds (distance) P-C4' energy: -100.093 flat angles C4'-P-C4' energy: -93.991 flat angles P-C4'-P energy: -75.398 tors. eta vs tors. theta energy: -92.546 Dist. restrs. and SS energy: 11.254 (S_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: 56 Temperature: 1.300000 Total energy: -1230.971104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.971104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.166846 (E_RNA) where: Base-Base interactions energy: -792.072 where: short stacking energy: -326.168 Base-Backbone interact. energy: -3.098 local terms energy: -455.997459 where: bonds (distance) C4'-P energy: -100.954 bonds (distance) P-C4' energy: -115.705 flat angles C4'-P-C4' energy: -121.165 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: 20.196 (S_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: 56 Temperature: 1.350000 Total energy: -1221.098697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.098697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.448866 (E_RNA) where: Base-Base interactions energy: -780.850 where: short stacking energy: -326.798 Base-Backbone interact. energy: -0.476 local terms energy: -450.123165 where: bonds (distance) C4'-P energy: -109.177 bonds (distance) P-C4' energy: -101.239 flat angles C4'-P-C4' energy: -112.629 flat angles P-C4'-P energy: -66.471 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2366.881593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.881593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.205145 (E_RNA) where: Base-Base interactions energy: -1629.082 where: short stacking energy: -681.456 Base-Backbone interact. energy: -1.127 local terms energy: -746.996310 where: bonds (distance) C4'-P energy: -128.775 bonds (distance) P-C4' energy: -150.430 flat angles C4'-P-C4' energy: -162.781 flat angles P-C4'-P energy: -103.394 tors. eta vs tors. theta energy: -201.616 Dist. restrs. and SS energy: 10.324 (S_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: 57 Temperature: 0.950000 Total energy: -2160.841515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.841515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.586705 (E_RNA) where: Base-Base interactions energy: -1449.899 where: short stacking energy: -642.341 Base-Backbone interact. energy: -1.630 local terms energy: -716.058297 where: bonds (distance) C4'-P energy: -143.692 bonds (distance) P-C4' energy: -118.784 flat angles C4'-P-C4' energy: -148.349 flat angles P-C4'-P energy: -108.310 tors. eta vs tors. theta energy: -196.924 Dist. restrs. and SS energy: 6.745 (S_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: 57 Temperature: 1.000000 Total energy: -2038.726271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.726271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.035713 (E_RNA) where: Base-Base interactions energy: -1380.230 where: short stacking energy: -607.987 Base-Backbone interact. energy: -2.718 local terms energy: -670.088424 where: bonds (distance) C4'-P energy: -117.195 bonds (distance) P-C4' energy: -132.915 flat angles C4'-P-C4' energy: -137.639 flat angles P-C4'-P energy: -101.251 tors. eta vs tors. theta energy: -181.089 Dist. restrs. and SS energy: 14.309 (S_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: -1939.001165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.051216 (E_RNA) where: Base-Base interactions energy: -1259.055 where: short stacking energy: -570.867 Base-Backbone interact. energy: -3.004 local terms energy: -677.992850 where: bonds (distance) C4'-P energy: -140.999 bonds (distance) P-C4' energy: -138.663 flat angles C4'-P-C4' energy: -146.523 flat angles P-C4'-P energy: -100.205 tors. eta vs tors. theta energy: -151.603 Dist. restrs. and SS energy: 1.050 (S_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: -1727.733093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.733093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.131570 (E_RNA) where: Base-Base interactions energy: -1131.960 where: short stacking energy: -513.003 Base-Backbone interact. energy: -4.810 local terms energy: -610.361287 where: bonds (distance) C4'-P energy: -133.404 bonds (distance) P-C4' energy: -143.202 flat angles C4'-P-C4' energy: -129.800 flat angles P-C4'-P energy: -71.481 tors. eta vs tors. theta energy: -132.475 Dist. restrs. and SS energy: 19.398 (S_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: 57 Temperature: 1.150000 Total energy: -1666.904855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.904855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.105731 (E_RNA) where: Base-Base interactions energy: -1120.975 where: short stacking energy: -485.214 Base-Backbone interact. energy: -4.189 local terms energy: -547.942108 where: bonds (distance) C4'-P energy: -122.626 bonds (distance) P-C4' energy: -93.583 flat angles C4'-P-C4' energy: -125.015 flat angles P-C4'-P energy: -75.411 tors. eta vs tors. theta energy: -131.307 Dist. restrs. and SS energy: 6.201 (S_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: -1533.131334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.131334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.934820 (E_RNA) where: Base-Base interactions energy: -967.101 where: short stacking energy: -421.410 Base-Backbone interact. energy: -3.636 local terms energy: -565.198285 where: bonds (distance) C4'-P energy: -115.758 bonds (distance) P-C4' energy: -126.488 flat angles C4'-P-C4' energy: -136.198 flat angles P-C4'-P energy: -79.200 tors. eta vs tors. theta energy: -107.553 Dist. restrs. and SS energy: 2.803 (S_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: 57 Temperature: 1.250000 Total energy: -1396.458307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.458307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.274021 (E_RNA) where: Base-Base interactions energy: -918.978 where: short stacking energy: -400.219 Base-Backbone interact. energy: -2.963 local terms energy: -481.333092 where: bonds (distance) C4'-P energy: -100.334 bonds (distance) P-C4' energy: -119.681 flat angles C4'-P-C4' energy: -119.171 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -88.946 Dist. restrs. and SS energy: 6.816 (S_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: 57 Temperature: 1.300000 Total energy: -1218.158992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.158992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.028752 (E_RNA) where: Base-Base interactions energy: -789.590 where: short stacking energy: -335.561 Base-Backbone interact. energy: 2.103 local terms energy: -439.541652 where: bonds (distance) C4'-P energy: -107.209 bonds (distance) P-C4' energy: -115.237 flat angles C4'-P-C4' energy: -112.801 flat angles P-C4'-P energy: -61.395 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 8.870 (S_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: 57 Temperature: 1.350000 Total energy: -1311.635580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.635580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.186740 (E_RNA) where: Base-Base interactions energy: -843.958 where: short stacking energy: -352.292 Base-Backbone interact. energy: -2.505 local terms energy: -476.723199 where: bonds (distance) C4'-P energy: -103.419 bonds (distance) P-C4' energy: -109.064 flat angles C4'-P-C4' energy: -107.576 flat angles P-C4'-P energy: -69.651 tors. eta vs tors. theta energy: -87.013 Dist. restrs. and SS energy: 11.551 (S_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: 58 Temperature: 0.900000 Total energy: -2375.011613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.011613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.507208 (E_RNA) where: Base-Base interactions energy: -1624.695 where: short stacking energy: -691.599 Base-Backbone interact. energy: -3.885 local terms energy: -758.927803 where: bonds (distance) C4'-P energy: -149.358 bonds (distance) P-C4' energy: -143.489 flat angles C4'-P-C4' energy: -151.539 flat angles P-C4'-P energy: -110.074 tors. eta vs tors. theta energy: -204.467 Dist. restrs. and SS energy: 12.496 (S_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: 58 Temperature: 0.950000 Total energy: -2161.750744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.750744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.958328 (E_RNA) where: Base-Base interactions energy: -1442.331 where: short stacking energy: -624.221 Base-Backbone interact. energy: -4.689 local terms energy: -724.938597 where: bonds (distance) C4'-P energy: -135.436 bonds (distance) P-C4' energy: -133.741 flat angles C4'-P-C4' energy: -159.436 flat angles P-C4'-P energy: -111.187 tors. eta vs tors. theta energy: -185.139 Dist. restrs. and SS energy: 10.208 (S_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: 58 Temperature: 1.000000 Total energy: -2067.051989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.051989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.292635 (E_RNA) where: Base-Base interactions energy: -1385.013 where: short stacking energy: -610.090 Base-Backbone interact. energy: 0.670 local terms energy: -697.949495 where: bonds (distance) C4'-P energy: -111.166 bonds (distance) P-C4' energy: -147.283 flat angles C4'-P-C4' energy: -158.363 flat angles P-C4'-P energy: -99.604 tors. eta vs tors. theta energy: -181.533 Dist. restrs. and SS energy: 15.241 (S_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: -1828.725170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.725170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.230884 (E_RNA) where: Base-Base interactions energy: -1195.109 where: short stacking energy: -529.367 Base-Backbone interact. energy: -1.554 local terms energy: -633.567275 where: bonds (distance) C4'-P energy: -119.852 bonds (distance) P-C4' energy: -130.037 flat angles C4'-P-C4' energy: -137.435 flat angles P-C4'-P energy: -95.400 tors. eta vs tors. theta energy: -150.844 Dist. restrs. and SS energy: 1.506 (S_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: -1769.430117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.430117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.922425 (E_RNA) where: Base-Base interactions energy: -1181.168 where: short stacking energy: -542.295 Base-Backbone interact. energy: 0.376 local terms energy: -602.130490 where: bonds (distance) C4'-P energy: -128.043 bonds (distance) P-C4' energy: -121.223 flat angles C4'-P-C4' energy: -132.687 flat angles P-C4'-P energy: -73.086 tors. eta vs tors. theta energy: -147.092 Dist. restrs. and SS energy: 13.492 (S_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: 58 Temperature: 1.150000 Total energy: -1689.042692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.042692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.664223 (E_RNA) where: Base-Base interactions energy: -1067.939 where: short stacking energy: -485.060 Base-Backbone interact. energy: 0.655 local terms energy: -628.380075 where: bonds (distance) C4'-P energy: -140.321 bonds (distance) P-C4' energy: -117.638 flat angles C4'-P-C4' energy: -135.477 flat angles P-C4'-P energy: -96.518 tors. eta vs tors. theta energy: -138.426 Dist. restrs. and SS energy: 6.622 (S_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: -1505.732418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.732418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.613938 (E_RNA) where: Base-Base interactions energy: -1002.924 where: short stacking energy: -412.430 Base-Backbone interact. energy: -0.765 local terms energy: -510.924199 where: bonds (distance) C4'-P energy: -106.410 bonds (distance) P-C4' energy: -117.048 flat angles C4'-P-C4' energy: -126.966 flat angles P-C4'-P energy: -65.126 tors. eta vs tors. theta energy: -95.375 Dist. restrs. and SS energy: 8.882 (S_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: 58 Temperature: 1.250000 Total energy: -1396.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.800590 (E_RNA) where: Base-Base interactions energy: -903.468 where: short stacking energy: -365.955 Base-Backbone interact. energy: -4.513 local terms energy: -493.819560 where: bonds (distance) C4'-P energy: -103.424 bonds (distance) P-C4' energy: -109.275 flat angles C4'-P-C4' energy: -116.441 flat angles P-C4'-P energy: -81.248 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: 5.380 (S_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: 58 Temperature: 1.300000 Total energy: -1321.773647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.773647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.434800 (E_RNA) where: Base-Base interactions energy: -872.223 where: short stacking energy: -385.200 Base-Backbone interact. energy: -0.627 local terms energy: -461.583879 where: bonds (distance) C4'-P energy: -93.997 bonds (distance) P-C4' energy: -108.651 flat angles C4'-P-C4' energy: -106.640 flat angles P-C4'-P energy: -78.234 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 12.661 (S_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: 58 Temperature: 1.350000 Total energy: -1227.185170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.185170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.270728 (E_RNA) where: Base-Base interactions energy: -822.034 where: short stacking energy: -335.050 Base-Backbone interact. energy: -2.305 local terms energy: -413.931929 where: bonds (distance) C4'-P energy: -114.768 bonds (distance) P-C4' energy: -99.208 flat angles C4'-P-C4' energy: -101.788 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 11.086 (S_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: 59 Temperature: 0.900000 Total energy: -2368.175570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.175570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.699034 (E_RNA) where: Base-Base interactions energy: -1648.983 where: short stacking energy: -695.903 Base-Backbone interact. energy: 0.440 local terms energy: -731.155977 where: bonds (distance) C4'-P energy: -138.425 bonds (distance) P-C4' energy: -126.110 flat angles C4'-P-C4' energy: -154.034 flat angles P-C4'-P energy: -104.124 tors. eta vs tors. theta energy: -208.462 Dist. restrs. and SS energy: 11.523 (S_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: 59 Temperature: 0.950000 Total energy: -2217.987414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.987414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.314714 (E_RNA) where: Base-Base interactions energy: -1479.536 where: short stacking energy: -636.690 Base-Backbone interact. energy: -5.133 local terms energy: -745.645660 where: bonds (distance) C4'-P energy: -134.827 bonds (distance) P-C4' energy: -159.386 flat angles C4'-P-C4' energy: -148.831 flat angles P-C4'-P energy: -101.150 tors. eta vs tors. theta energy: -201.452 Dist. restrs. and SS energy: 12.327 (S_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: 59 Temperature: 1.000000 Total energy: -2054.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.025011 (E_RNA) where: Base-Base interactions energy: -1392.457 where: short stacking energy: -579.298 Base-Backbone interact. energy: -2.870 local terms energy: -674.697957 where: bonds (distance) C4'-P energy: -137.030 bonds (distance) P-C4' energy: -134.070 flat angles C4'-P-C4' energy: -142.618 flat angles P-C4'-P energy: -86.227 tors. eta vs tors. theta energy: -174.753 Dist. restrs. and SS energy: 15.917 (S_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: -1889.953260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.953260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.501790 (E_RNA) where: Base-Base interactions energy: -1233.650 where: short stacking energy: -544.463 Base-Backbone interact. energy: -2.526 local terms energy: -655.326080 where: bonds (distance) C4'-P energy: -122.521 bonds (distance) P-C4' energy: -145.093 flat angles C4'-P-C4' energy: -144.918 flat angles P-C4'-P energy: -93.630 tors. eta vs tors. theta energy: -149.164 Dist. restrs. and SS energy: 1.549 (S_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: -1776.814841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.814841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.610407 (E_RNA) where: Base-Base interactions energy: -1191.268 where: short stacking energy: -502.167 Base-Backbone interact. energy: 1.811 local terms energy: -594.153602 where: bonds (distance) C4'-P energy: -112.173 bonds (distance) P-C4' energy: -118.993 flat angles C4'-P-C4' energy: -144.073 flat angles P-C4'-P energy: -89.324 tors. eta vs tors. theta energy: -129.591 Dist. restrs. and SS energy: 6.796 (S_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: 59 Temperature: 1.150000 Total energy: -1679.407866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.407866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.266608 (E_RNA) where: Base-Base interactions energy: -1108.773 where: short stacking energy: -456.283 Base-Backbone interact. energy: -3.267 local terms energy: -575.226814 where: bonds (distance) C4'-P energy: -110.560 bonds (distance) P-C4' energy: -135.023 flat angles C4'-P-C4' energy: -135.406 flat angles P-C4'-P energy: -80.730 tors. eta vs tors. theta energy: -113.509 Dist. restrs. and SS energy: 7.859 (S_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: -1475.859262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.859262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.641934 (E_RNA) where: Base-Base interactions energy: -947.348 where: short stacking energy: -454.735 Base-Backbone interact. energy: -2.678 local terms energy: -537.615982 where: bonds (distance) C4'-P energy: -121.528 bonds (distance) P-C4' energy: -98.510 flat angles C4'-P-C4' energy: -131.311 flat angles P-C4'-P energy: -72.233 tors. eta vs tors. theta energy: -114.034 Dist. restrs. and SS energy: 11.783 (S_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: 59 Temperature: 1.250000 Total energy: -1386.731536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.731536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.186965 (E_RNA) where: Base-Base interactions energy: -868.441 where: short stacking energy: -379.075 Base-Backbone interact. energy: -3.348 local terms energy: -523.397393 where: bonds (distance) C4'-P energy: -110.553 bonds (distance) P-C4' energy: -128.022 flat angles C4'-P-C4' energy: -96.736 flat angles P-C4'-P energy: -86.215 tors. eta vs tors. theta energy: -101.872 Dist. restrs. and SS energy: 8.455 (S_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: 59 Temperature: 1.300000 Total energy: -1326.667849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.667849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.181331 (E_RNA) where: Base-Base interactions energy: -843.663 where: short stacking energy: -337.584 Base-Backbone interact. energy: -1.620 local terms energy: -492.898642 where: bonds (distance) C4'-P energy: -110.236 bonds (distance) P-C4' energy: -122.385 flat angles C4'-P-C4' energy: -102.038 flat angles P-C4'-P energy: -72.412 tors. eta vs tors. theta energy: -85.828 Dist. restrs. and SS energy: 11.513 (S_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: 59 Temperature: 1.350000 Total energy: -1301.220867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.220867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.200169 (E_RNA) where: Base-Base interactions energy: -831.082 where: short stacking energy: -357.246 Base-Backbone interact. energy: -0.322 local terms energy: -478.795887 where: bonds (distance) C4'-P energy: -108.589 bonds (distance) P-C4' energy: -113.942 flat angles C4'-P-C4' energy: -107.062 flat angles P-C4'-P energy: -68.720 tors. eta vs tors. theta energy: -80.484 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2387.182355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.182355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.367838 (E_RNA) where: Base-Base interactions energy: -1662.101 where: short stacking energy: -694.148 Base-Backbone interact. energy: -0.071 local terms energy: -734.195588 where: bonds (distance) C4'-P energy: -134.012 bonds (distance) P-C4' energy: -134.259 flat angles C4'-P-C4' energy: -151.128 flat angles P-C4'-P energy: -101.492 tors. eta vs tors. theta energy: -213.305 Dist. restrs. and SS energy: 9.185 (S_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: 60 Temperature: 0.950000 Total energy: -2178.636486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.636486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.552084 (E_RNA) where: Base-Base interactions energy: -1457.152 where: short stacking energy: -640.665 Base-Backbone interact. energy: -4.848 local terms energy: -728.552119 where: bonds (distance) C4'-P energy: -139.154 bonds (distance) P-C4' energy: -150.485 flat angles C4'-P-C4' energy: -151.010 flat angles P-C4'-P energy: -89.292 tors. eta vs tors. theta energy: -198.611 Dist. restrs. and SS energy: 11.916 (S_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: 60 Temperature: 1.000000 Total energy: -2066.985237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.985237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.272015 (E_RNA) where: Base-Base interactions energy: -1382.438 where: short stacking energy: -570.155 Base-Backbone interact. energy: -2.551 local terms energy: -694.282862 where: bonds (distance) C4'-P energy: -142.849 bonds (distance) P-C4' energy: -118.634 flat angles C4'-P-C4' energy: -152.418 flat angles P-C4'-P energy: -94.593 tors. eta vs tors. theta energy: -185.788 Dist. restrs. and SS energy: 12.287 (S_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: -1835.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.880915 (E_RNA) where: Base-Base interactions energy: -1197.319 where: short stacking energy: -525.787 Base-Backbone interact. energy: -3.498 local terms energy: -638.064028 where: bonds (distance) C4'-P energy: -127.174 bonds (distance) P-C4' energy: -120.591 flat angles C4'-P-C4' energy: -149.765 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -142.369 Dist. restrs. and SS energy: 2.931 (S_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: 60 Temperature: 1.100000 Total energy: -1761.880532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.880532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.317054 (E_RNA) where: Base-Base interactions energy: -1181.432 where: short stacking energy: -495.298 Base-Backbone interact. energy: -2.372 local terms energy: -587.513249 where: bonds (distance) C4'-P energy: -111.776 bonds (distance) P-C4' energy: -126.918 flat angles C4'-P-C4' energy: -118.527 flat angles P-C4'-P energy: -92.617 tors. eta vs tors. theta energy: -137.675 Dist. restrs. and SS energy: 9.437 (S_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: 60 Temperature: 1.150000 Total energy: -1699.592810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.592810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.483300 (E_RNA) where: Base-Base interactions energy: -1118.808 where: short stacking energy: -470.928 Base-Backbone interact. energy: -0.238 local terms energy: -588.437929 where: bonds (distance) C4'-P energy: -110.497 bonds (distance) P-C4' energy: -116.316 flat angles C4'-P-C4' energy: -138.185 flat angles P-C4'-P energy: -95.065 tors. eta vs tors. theta energy: -128.376 Dist. restrs. and SS energy: 7.890 (S_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: -1510.446777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.446777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.571559 (E_RNA) where: Base-Base interactions energy: -947.811 where: short stacking energy: -406.539 Base-Backbone interact. energy: 1.649 local terms energy: -575.409706 where: bonds (distance) C4'-P energy: -130.733 bonds (distance) P-C4' energy: -121.879 flat angles C4'-P-C4' energy: -129.135 flat angles P-C4'-P energy: -79.890 tors. eta vs tors. theta energy: -113.773 Dist. restrs. and SS energy: 11.125 (S_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: 60 Temperature: 1.250000 Total energy: -1370.972328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.972328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.351789 (E_RNA) where: Base-Base interactions energy: -891.684 where: short stacking energy: -352.940 Base-Backbone interact. energy: 2.132 local terms energy: -491.799889 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -115.390 flat angles C4'-P-C4' energy: -118.751 flat angles P-C4'-P energy: -78.146 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: 10.379 (S_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: 60 Temperature: 1.300000 Total energy: -1311.851562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.851562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.506327 (E_RNA) where: Base-Base interactions energy: -858.009 where: short stacking energy: -343.310 Base-Backbone interact. energy: 3.096 local terms energy: -462.593511 where: bonds (distance) C4'-P energy: -115.350 bonds (distance) P-C4' energy: -108.504 flat angles C4'-P-C4' energy: -111.066 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 5.655 (S_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: 60 Temperature: 1.350000 Total energy: -1275.042387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.042387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.979309 (E_RNA) where: Base-Base interactions energy: -827.022 where: short stacking energy: -360.761 Base-Backbone interact. energy: -0.537 local terms energy: -458.419792 where: bonds (distance) C4'-P energy: -123.184 bonds (distance) P-C4' energy: -108.763 flat angles C4'-P-C4' energy: -104.660 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -81.892 Dist. restrs. and SS energy: 10.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2364.918397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.918397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.255099 (E_RNA) where: Base-Base interactions energy: -1627.324 where: short stacking energy: -675.715 Base-Backbone interact. energy: 4.146 local terms energy: -750.077394 where: bonds (distance) C4'-P energy: -149.755 bonds (distance) P-C4' energy: -144.459 flat angles C4'-P-C4' energy: -150.051 flat angles P-C4'-P energy: -104.635 tors. eta vs tors. theta energy: -201.178 Dist. restrs. and SS energy: 8.337 (S_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: 61 Temperature: 0.950000 Total energy: -2217.798215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.798215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.644621 (E_RNA) where: Base-Base interactions energy: -1485.143 where: short stacking energy: -668.898 Base-Backbone interact. energy: -3.507 local terms energy: -738.994919 where: bonds (distance) C4'-P energy: -133.187 bonds (distance) P-C4' energy: -132.279 flat angles C4'-P-C4' energy: -160.341 flat angles P-C4'-P energy: -100.343 tors. eta vs tors. theta energy: -212.845 Dist. restrs. and SS energy: 9.846 (S_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: 61 Temperature: 1.000000 Total energy: -2067.981907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.981907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.390871 (E_RNA) where: Base-Base interactions energy: -1378.920 where: short stacking energy: -571.112 Base-Backbone interact. energy: -1.696 local terms energy: -703.775136 where: bonds (distance) C4'-P energy: -123.643 bonds (distance) P-C4' energy: -147.314 flat angles C4'-P-C4' energy: -151.922 flat angles P-C4'-P energy: -97.544 tors. eta vs tors. theta energy: -183.352 Dist. restrs. and SS energy: 16.409 (S_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: 61 Temperature: 1.050000 Total energy: -1824.724927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.724927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.339690 (E_RNA) where: Base-Base interactions energy: -1244.673 where: short stacking energy: -532.887 Base-Backbone interact. energy: -4.363 local terms energy: -577.303743 where: bonds (distance) C4'-P energy: -127.377 bonds (distance) P-C4' energy: -109.335 flat angles C4'-P-C4' energy: -119.810 flat angles P-C4'-P energy: -96.803 tors. eta vs tors. theta energy: -123.979 Dist. restrs. and SS energy: 1.615 (S_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: 61 Temperature: 1.100000 Total energy: -1775.897605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.897605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.017996 (E_RNA) where: Base-Base interactions energy: -1156.310 where: short stacking energy: -506.757 Base-Backbone interact. energy: -2.517 local terms energy: -627.191045 where: bonds (distance) C4'-P energy: -122.033 bonds (distance) P-C4' energy: -125.458 flat angles C4'-P-C4' energy: -136.851 flat angles P-C4'-P energy: -101.337 tors. eta vs tors. theta energy: -141.512 Dist. restrs. and SS energy: 10.120 (S_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: 61 Temperature: 1.150000 Total energy: -1726.656152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.656152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.895483 (E_RNA) where: Base-Base interactions energy: -1139.781 where: short stacking energy: -504.777 Base-Backbone interact. energy: -2.658 local terms energy: -592.456449 where: bonds (distance) C4'-P energy: -112.721 bonds (distance) P-C4' energy: -125.321 flat angles C4'-P-C4' energy: -122.745 flat angles P-C4'-P energy: -90.842 tors. eta vs tors. theta energy: -140.827 Dist. restrs. and SS energy: 8.239 (S_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: -1510.635591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.635591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.297369 (E_RNA) where: Base-Base interactions energy: -944.929 where: short stacking energy: -431.833 Base-Backbone interact. energy: -2.483 local terms energy: -575.885316 where: bonds (distance) C4'-P energy: -115.887 bonds (distance) P-C4' energy: -124.976 flat angles C4'-P-C4' energy: -124.009 flat angles P-C4'-P energy: -83.040 tors. eta vs tors. theta energy: -127.973 Dist. restrs. and SS energy: 12.662 (S_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: 61 Temperature: 1.250000 Total energy: -1424.434087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.434087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.722450 (E_RNA) where: Base-Base interactions energy: -910.442 where: short stacking energy: -385.831 Base-Backbone interact. energy: -4.751 local terms energy: -522.530345 where: bonds (distance) C4'-P energy: -120.124 bonds (distance) P-C4' energy: -114.787 flat angles C4'-P-C4' energy: -119.138 flat angles P-C4'-P energy: -79.911 tors. eta vs tors. theta energy: -88.570 Dist. restrs. and SS energy: 13.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1292.510716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.510716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.001003 (E_RNA) where: Base-Base interactions energy: -853.369 where: short stacking energy: -352.563 Base-Backbone interact. energy: -3.493 local terms energy: -445.138338 where: bonds (distance) C4'-P energy: -106.834 bonds (distance) P-C4' energy: -88.290 flat angles C4'-P-C4' energy: -106.594 flat angles P-C4'-P energy: -63.433 tors. eta vs tors. theta energy: -79.987 Dist. restrs. and SS energy: 9.490 (S_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: 61 Temperature: 1.350000 Total energy: -1211.672382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.672382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.236998 (E_RNA) where: Base-Base interactions energy: -772.389 where: short stacking energy: -331.255 Base-Backbone interact. energy: 1.872 local terms energy: -452.719815 where: bonds (distance) C4'-P energy: -117.781 bonds (distance) P-C4' energy: -93.057 flat angles C4'-P-C4' energy: -107.181 flat angles P-C4'-P energy: -76.252 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: 11.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2324.484934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.484934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.968813 (E_RNA) where: Base-Base interactions energy: -1574.318 where: short stacking energy: -634.503 Base-Backbone interact. energy: -2.488 local terms energy: -756.163470 where: bonds (distance) C4'-P energy: -148.291 bonds (distance) P-C4' energy: -136.957 flat angles C4'-P-C4' energy: -156.694 flat angles P-C4'-P energy: -116.951 tors. eta vs tors. theta energy: -197.270 Dist. restrs. and SS energy: 8.484 (S_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: 62 Temperature: 0.950000 Total energy: -2230.397718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.397718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.293256 (E_RNA) where: Base-Base interactions energy: -1487.012 where: short stacking energy: -661.663 Base-Backbone interact. energy: -2.572 local terms energy: -749.709036 where: bonds (distance) C4'-P energy: -133.956 bonds (distance) P-C4' energy: -142.697 flat angles C4'-P-C4' energy: -162.190 flat angles P-C4'-P energy: -106.863 tors. eta vs tors. theta energy: -204.004 Dist. restrs. and SS energy: 8.896 (S_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: 62 Temperature: 1.000000 Total energy: -2095.856725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.856725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.586809 (E_RNA) where: Base-Base interactions energy: -1422.281 where: short stacking energy: -598.800 Base-Backbone interact. energy: -2.312 local terms energy: -686.993747 where: bonds (distance) C4'-P energy: -131.865 bonds (distance) P-C4' energy: -135.219 flat angles C4'-P-C4' energy: -150.604 flat angles P-C4'-P energy: -92.440 tors. eta vs tors. theta energy: -176.866 Dist. restrs. and SS energy: 15.730 (S_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: 62 Temperature: 1.050000 Total energy: -1881.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.217790 (E_RNA) where: Base-Base interactions energy: -1238.413 where: short stacking energy: -551.178 Base-Backbone interact. energy: -1.904 local terms energy: -642.901082 where: bonds (distance) C4'-P energy: -136.923 bonds (distance) P-C4' energy: -129.542 flat angles C4'-P-C4' energy: -148.502 flat angles P-C4'-P energy: -84.884 tors. eta vs tors. theta energy: -143.050 Dist. restrs. and SS energy: 1.869 (S_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: 62 Temperature: 1.100000 Total energy: -1806.747476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.747476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.033970 (E_RNA) where: Base-Base interactions energy: -1163.473 where: short stacking energy: -487.954 Base-Backbone interact. energy: 2.577 local terms energy: -660.138474 where: bonds (distance) C4'-P energy: -130.932 bonds (distance) P-C4' energy: -135.484 flat angles C4'-P-C4' energy: -128.839 flat angles P-C4'-P energy: -108.042 tors. eta vs tors. theta energy: -156.842 Dist. restrs. and SS energy: 14.286 (S_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: 62 Temperature: 1.150000 Total energy: -1736.646542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.646542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.254190 (E_RNA) where: Base-Base interactions energy: -1147.715 where: short stacking energy: -474.918 Base-Backbone interact. energy: -0.644 local terms energy: -591.895098 where: bonds (distance) C4'-P energy: -121.971 bonds (distance) P-C4' energy: -134.917 flat angles C4'-P-C4' energy: -122.339 flat angles P-C4'-P energy: -77.510 tors. eta vs tors. theta energy: -135.158 Dist. restrs. and SS energy: 3.608 (S_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: 62 Temperature: 1.200000 Total energy: -1438.160066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.160066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.655714 (E_RNA) where: Base-Base interactions energy: -909.152 where: short stacking energy: -418.444 Base-Backbone interact. energy: -0.533 local terms energy: -554.970563 where: bonds (distance) C4'-P energy: -115.574 bonds (distance) P-C4' energy: -116.719 flat angles C4'-P-C4' energy: -140.503 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -107.652 Dist. restrs. and SS energy: 26.496 (S_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: 62 Temperature: 1.250000 Total energy: -1405.546094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.546094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.625933 (E_RNA) where: Base-Base interactions energy: -893.398 where: short stacking energy: -383.930 Base-Backbone interact. energy: 3.017 local terms energy: -524.244701 where: bonds (distance) C4'-P energy: -109.679 bonds (distance) P-C4' energy: -113.311 flat angles C4'-P-C4' energy: -113.043 flat angles P-C4'-P energy: -87.367 tors. eta vs tors. theta energy: -100.844 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1292.600411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.600411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.615917 (E_RNA) where: Base-Base interactions energy: -855.834 where: short stacking energy: -352.406 Base-Backbone interact. energy: -1.739 local terms energy: -449.042080 where: bonds (distance) C4'-P energy: -117.401 bonds (distance) P-C4' energy: -93.569 flat angles C4'-P-C4' energy: -92.982 flat angles P-C4'-P energy: -73.771 tors. eta vs tors. theta energy: -71.319 Dist. restrs. and SS energy: 14.016 (S_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: 62 Temperature: 1.350000 Total energy: -1205.989420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.989420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.735706 (E_RNA) where: Base-Base interactions energy: -769.346 where: short stacking energy: -302.390 Base-Backbone interact. energy: 1.525 local terms energy: -447.914048 where: bonds (distance) C4'-P energy: -112.980 bonds (distance) P-C4' energy: -131.652 flat angles C4'-P-C4' energy: -101.908 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2329.018250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.018250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.137297 (E_RNA) where: Base-Base interactions energy: -1610.979 where: short stacking energy: -670.208 Base-Backbone interact. energy: -1.925 local terms energy: -728.233370 where: bonds (distance) C4'-P energy: -139.333 bonds (distance) P-C4' energy: -136.644 flat angles C4'-P-C4' energy: -157.474 flat angles P-C4'-P energy: -105.515 tors. eta vs tors. theta energy: -189.267 Dist. restrs. and SS energy: 12.119 (S_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: 63 Temperature: 0.950000 Total energy: -2214.811538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.811538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.553651 (E_RNA) where: Base-Base interactions energy: -1507.906 where: short stacking energy: -647.520 Base-Backbone interact. energy: -3.826 local terms energy: -711.821428 where: bonds (distance) C4'-P energy: -137.685 bonds (distance) P-C4' energy: -137.081 flat angles C4'-P-C4' energy: -152.460 flat angles P-C4'-P energy: -100.779 tors. eta vs tors. theta energy: -183.816 Dist. restrs. and SS energy: 8.742 (S_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: 63 Temperature: 1.000000 Total energy: -2113.194048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.194048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.344200 (E_RNA) where: Base-Base interactions energy: -1411.890 where: short stacking energy: -586.850 Base-Backbone interact. energy: 0.720 local terms energy: -713.173834 where: bonds (distance) C4'-P energy: -134.944 bonds (distance) P-C4' energy: -141.582 flat angles C4'-P-C4' energy: -158.423 flat angles P-C4'-P energy: -94.982 tors. eta vs tors. theta energy: -183.243 Dist. restrs. and SS energy: 11.150 (S_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: 63 Temperature: 1.050000 Total energy: -1894.701670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.701670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.214887 (E_RNA) where: Base-Base interactions energy: -1253.945 where: short stacking energy: -564.529 Base-Backbone interact. energy: -3.117 local terms energy: -642.153449 where: bonds (distance) C4'-P energy: -111.341 bonds (distance) P-C4' energy: -134.867 flat angles C4'-P-C4' energy: -136.167 flat angles P-C4'-P energy: -96.403 tors. eta vs tors. theta energy: -163.376 Dist. restrs. and SS energy: 4.513 (S_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: 63 Temperature: 1.100000 Total energy: -1729.961033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.961033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.042524 (E_RNA) where: Base-Base interactions energy: -1117.783 where: short stacking energy: -507.268 Base-Backbone interact. energy: -0.157 local terms energy: -628.102912 where: bonds (distance) C4'-P energy: -120.636 bonds (distance) P-C4' energy: -133.791 flat angles C4'-P-C4' energy: -135.699 flat angles P-C4'-P energy: -93.528 tors. eta vs tors. theta energy: -144.449 Dist. restrs. and SS energy: 16.081 (S_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: 63 Temperature: 1.150000 Total energy: -1701.320251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.320251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.598188 (E_RNA) where: Base-Base interactions energy: -1083.371 where: short stacking energy: -488.314 Base-Backbone interact. energy: -0.749 local terms energy: -627.478069 where: bonds (distance) C4'-P energy: -120.255 bonds (distance) P-C4' energy: -128.201 flat angles C4'-P-C4' energy: -137.998 flat angles P-C4'-P energy: -87.792 tors. eta vs tors. theta energy: -153.232 Dist. restrs. and SS energy: 10.278 (S_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: 63 Temperature: 1.200000 Total energy: -1477.245588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.245588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.776192 (E_RNA) where: Base-Base interactions energy: -926.467 where: short stacking energy: -403.660 Base-Backbone interact. energy: 0.169 local terms energy: -562.477991 where: bonds (distance) C4'-P energy: -105.819 bonds (distance) P-C4' energy: -133.447 flat angles C4'-P-C4' energy: -129.270 flat angles P-C4'-P energy: -89.324 tors. eta vs tors. theta energy: -104.618 Dist. restrs. and SS energy: 11.531 (S_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: 63 Temperature: 1.250000 Total energy: -1420.605773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.605773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.248826 (E_RNA) where: Base-Base interactions energy: -920.101 where: short stacking energy: -404.221 Base-Backbone interact. energy: -0.863 local terms energy: -506.285340 where: bonds (distance) C4'-P energy: -108.209 bonds (distance) P-C4' energy: -112.601 flat angles C4'-P-C4' energy: -128.340 flat angles P-C4'-P energy: -75.831 tors. eta vs tors. theta energy: -81.303 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1337.083410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.083410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.536221 (E_RNA) where: Base-Base interactions energy: -875.084 where: short stacking energy: -349.032 Base-Backbone interact. energy: 3.912 local terms energy: -472.364168 where: bonds (distance) C4'-P energy: -100.120 bonds (distance) P-C4' energy: -114.858 flat angles C4'-P-C4' energy: -108.086 flat angles P-C4'-P energy: -68.673 tors. eta vs tors. theta energy: -80.627 Dist. restrs. and SS energy: 6.453 (S_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: 63 Temperature: 1.350000 Total energy: -1248.312463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.312463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.405381 (E_RNA) where: Base-Base interactions energy: -806.528 where: short stacking energy: -336.913 Base-Backbone interact. energy: -1.896 local terms energy: -453.981198 where: bonds (distance) C4'-P energy: -98.934 bonds (distance) P-C4' energy: -110.577 flat angles C4'-P-C4' energy: -109.812 flat angles P-C4'-P energy: -61.566 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 14.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2338.839830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.839830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.517630 (E_RNA) where: Base-Base interactions energy: -1597.082 where: short stacking energy: -664.027 Base-Backbone interact. energy: -0.492 local terms energy: -750.943115 where: bonds (distance) C4'-P energy: -142.335 bonds (distance) P-C4' energy: -151.842 flat angles C4'-P-C4' energy: -159.398 flat angles P-C4'-P energy: -97.429 tors. eta vs tors. theta energy: -199.938 Dist. restrs. and SS energy: 9.678 (S_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: 64 Temperature: 0.950000 Total energy: -2188.224683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.224683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.039485 (E_RNA) where: Base-Base interactions energy: -1467.380 where: short stacking energy: -643.397 Base-Backbone interact. energy: 0.530 local terms energy: -729.189350 where: bonds (distance) C4'-P energy: -147.681 bonds (distance) P-C4' energy: -138.030 flat angles C4'-P-C4' energy: -152.750 flat angles P-C4'-P energy: -98.825 tors. eta vs tors. theta energy: -191.903 Dist. restrs. and SS energy: 7.815 (S_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: 64 Temperature: 1.000000 Total energy: -2120.137971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.137971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.446060 (E_RNA) where: Base-Base interactions energy: -1438.910 where: short stacking energy: -607.352 Base-Backbone interact. energy: 1.098 local terms energy: -692.634127 where: bonds (distance) C4'-P energy: -147.258 bonds (distance) P-C4' energy: -118.591 flat angles C4'-P-C4' energy: -138.873 flat angles P-C4'-P energy: -90.089 tors. eta vs tors. theta energy: -197.823 Dist. restrs. and SS energy: 10.308 (S_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: 64 Temperature: 1.050000 Total energy: -1886.459826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.459826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.814112 (E_RNA) where: Base-Base interactions energy: -1238.519 where: short stacking energy: -566.414 Base-Backbone interact. energy: 2.078 local terms energy: -652.373016 where: bonds (distance) C4'-P energy: -112.260 bonds (distance) P-C4' energy: -126.769 flat angles C4'-P-C4' energy: -145.994 flat angles P-C4'-P energy: -97.806 tors. eta vs tors. theta energy: -169.544 Dist. restrs. and SS energy: 2.354 (S_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: 64 Temperature: 1.100000 Total energy: -1822.679373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.679373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.558379 (E_RNA) where: Base-Base interactions energy: -1198.722 where: short stacking energy: -512.561 Base-Backbone interact. energy: 4.132 local terms energy: -630.968715 where: bonds (distance) C4'-P energy: -137.294 bonds (distance) P-C4' energy: -124.877 flat angles C4'-P-C4' energy: -135.414 flat angles P-C4'-P energy: -97.410 tors. eta vs tors. theta energy: -135.974 Dist. restrs. and SS energy: 2.879 (S_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: -1655.099192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.099192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.425921 (E_RNA) where: Base-Base interactions energy: -1073.440 where: short stacking energy: -470.790 Base-Backbone interact. energy: -3.502 local terms energy: -591.483643 where: bonds (distance) C4'-P energy: -109.225 bonds (distance) P-C4' energy: -137.814 flat angles C4'-P-C4' energy: -124.899 flat angles P-C4'-P energy: -101.355 tors. eta vs tors. theta energy: -118.190 Dist. restrs. and SS energy: 13.327 (S_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: 64 Temperature: 1.200000 Total energy: -1483.285726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.285726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.501680 (E_RNA) where: Base-Base interactions energy: -974.464 where: short stacking energy: -434.413 Base-Backbone interact. energy: -1.763 local terms energy: -508.274719 where: bonds (distance) C4'-P energy: -111.847 bonds (distance) P-C4' energy: -115.606 flat angles C4'-P-C4' energy: -112.023 flat angles P-C4'-P energy: -61.159 tors. eta vs tors. theta energy: -107.639 Dist. restrs. and SS energy: 1.216 (S_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: 64 Temperature: 1.250000 Total energy: -1448.063531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.063531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.443484 (E_RNA) where: Base-Base interactions energy: -961.093 where: short stacking energy: -381.784 Base-Backbone interact. energy: 4.206 local terms energy: -502.555793 where: bonds (distance) C4'-P energy: -103.505 bonds (distance) P-C4' energy: -125.277 flat angles C4'-P-C4' energy: -121.497 flat angles P-C4'-P energy: -71.907 tors. eta vs tors. theta energy: -80.369 Dist. restrs. and SS energy: 11.380 (S_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: 64 Temperature: 1.300000 Total energy: -1317.808504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.808504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.510534 (E_RNA) where: Base-Base interactions energy: -841.409 where: short stacking energy: -339.295 Base-Backbone interact. energy: -2.455 local terms energy: -480.646343 where: bonds (distance) C4'-P energy: -99.835 bonds (distance) P-C4' energy: -122.630 flat angles C4'-P-C4' energy: -111.252 flat angles P-C4'-P energy: -87.202 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 6.702 (S_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: 64 Temperature: 1.350000 Total energy: -1249.100695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.100695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.334116 (E_RNA) where: Base-Base interactions energy: -847.610 where: short stacking energy: -331.045 Base-Backbone interact. energy: 2.570 local terms energy: -423.294696 where: bonds (distance) C4'-P energy: -113.501 bonds (distance) P-C4' energy: -79.752 flat angles C4'-P-C4' energy: -116.822 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: 19.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2363.546519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.546519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.960064 (E_RNA) where: Base-Base interactions energy: -1633.849 where: short stacking energy: -676.931 Base-Backbone interact. energy: -3.560 local terms energy: -736.551403 where: bonds (distance) C4'-P energy: -126.347 bonds (distance) P-C4' energy: -148.229 flat angles C4'-P-C4' energy: -152.851 flat angles P-C4'-P energy: -107.254 tors. eta vs tors. theta energy: -201.871 Dist. restrs. and SS energy: 10.414 (S_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: 65 Temperature: 0.950000 Total energy: -2180.033242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.033242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.513610 (E_RNA) where: Base-Base interactions energy: -1478.280 where: short stacking energy: -654.083 Base-Backbone interact. energy: -6.044 local terms energy: -703.189826 where: bonds (distance) C4'-P energy: -124.687 bonds (distance) P-C4' energy: -139.884 flat angles C4'-P-C4' energy: -148.177 flat angles P-C4'-P energy: -93.629 tors. eta vs tors. theta energy: -196.813 Dist. restrs. and SS energy: 7.480 (S_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: 65 Temperature: 1.000000 Total energy: -2065.770688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.770688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.439706 (E_RNA) where: Base-Base interactions energy: -1405.746 where: short stacking energy: -606.978 Base-Backbone interact. energy: -0.975 local terms energy: -673.719171 where: bonds (distance) C4'-P energy: -128.269 bonds (distance) P-C4' energy: -107.103 flat angles C4'-P-C4' energy: -150.208 flat angles P-C4'-P energy: -99.444 tors. eta vs tors. theta energy: -188.695 Dist. restrs. and SS energy: 14.669 (S_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: 65 Temperature: 1.050000 Total energy: -1910.841473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.841473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.408799 (E_RNA) where: Base-Base interactions energy: -1242.038 where: short stacking energy: -506.238 Base-Backbone interact. energy: 0.827 local terms energy: -671.197216 where: bonds (distance) C4'-P energy: -125.040 bonds (distance) P-C4' energy: -141.907 flat angles C4'-P-C4' energy: -148.597 flat angles P-C4'-P energy: -93.407 tors. eta vs tors. theta energy: -162.246 Dist. restrs. and SS energy: 1.567 (S_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: 65 Temperature: 1.100000 Total energy: -1867.357538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.357538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.288859 (E_RNA) where: Base-Base interactions energy: -1262.331 where: short stacking energy: -532.188 Base-Backbone interact. energy: 1.011 local terms energy: -610.968400 where: bonds (distance) C4'-P energy: -114.417 bonds (distance) P-C4' energy: -115.525 flat angles C4'-P-C4' energy: -133.644 flat angles P-C4'-P energy: -87.641 tors. eta vs tors. theta energy: -159.742 Dist. restrs. and SS energy: 4.931 (S_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: 65 Temperature: 1.150000 Total energy: -1702.014687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.014687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.987058 (E_RNA) where: Base-Base interactions energy: -1112.745 where: short stacking energy: -479.883 Base-Backbone interact. energy: -1.113 local terms energy: -610.128993 where: bonds (distance) C4'-P energy: -132.398 bonds (distance) P-C4' energy: -118.583 flat angles C4'-P-C4' energy: -135.591 flat angles P-C4'-P energy: -91.616 tors. eta vs tors. theta energy: -131.941 Dist. restrs. and SS energy: 21.972 (S_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: 65 Temperature: 1.200000 Total energy: -1453.156445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.156445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.279699 (E_RNA) where: Base-Base interactions energy: -940.606 where: short stacking energy: -428.871 Base-Backbone interact. energy: 3.841 local terms energy: -525.515352 where: bonds (distance) C4'-P energy: -102.921 bonds (distance) P-C4' energy: -129.763 flat angles C4'-P-C4' energy: -124.305 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -109.087 Dist. restrs. and SS energy: 9.123 (S_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: 65 Temperature: 1.250000 Total energy: -1404.049159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.049159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.836493 (E_RNA) where: Base-Base interactions energy: -912.119 where: short stacking energy: -400.049 Base-Backbone interact. energy: 6.872 local terms energy: -508.589751 where: bonds (distance) C4'-P energy: -115.742 bonds (distance) P-C4' energy: -110.640 flat angles C4'-P-C4' energy: -113.458 flat angles P-C4'-P energy: -78.339 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: 9.787 (S_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: 65 Temperature: 1.300000 Total energy: -1337.139532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.139532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.315276 (E_RNA) where: Base-Base interactions energy: -841.270 where: short stacking energy: -340.213 Base-Backbone interact. energy: -5.226 local terms energy: -497.819769 where: bonds (distance) C4'-P energy: -101.074 bonds (distance) P-C4' energy: -131.890 flat angles C4'-P-C4' energy: -122.587 flat angles P-C4'-P energy: -66.684 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: 7.176 (S_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: 65 Temperature: 1.350000 Total energy: -1240.263730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.263730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.274131 (E_RNA) where: Base-Base interactions energy: -774.229 where: short stacking energy: -319.256 Base-Backbone interact. energy: -4.380 local terms energy: -473.665048 where: bonds (distance) C4'-P energy: -107.206 bonds (distance) P-C4' energy: -100.070 flat angles C4'-P-C4' energy: -123.486 flat angles P-C4'-P energy: -76.077 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2363.362188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.362188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.676857 (E_RNA) where: Base-Base interactions energy: -1633.973 where: short stacking energy: -689.582 Base-Backbone interact. energy: -1.910 local terms energy: -737.794690 where: bonds (distance) C4'-P energy: -138.562 bonds (distance) P-C4' energy: -139.092 flat angles C4'-P-C4' energy: -152.958 flat angles P-C4'-P energy: -110.190 tors. eta vs tors. theta energy: -196.992 Dist. restrs. and SS energy: 10.315 (S_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: 66 Temperature: 0.950000 Total energy: -2169.575865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.575865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.207957 (E_RNA) where: Base-Base interactions energy: -1475.650 where: short stacking energy: -632.315 Base-Backbone interact. energy: 1.570 local terms energy: -704.127674 where: bonds (distance) C4'-P energy: -122.808 bonds (distance) P-C4' energy: -130.565 flat angles C4'-P-C4' energy: -155.558 flat angles P-C4'-P energy: -104.105 tors. eta vs tors. theta energy: -191.091 Dist. restrs. and SS energy: 8.632 (S_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: 66 Temperature: 1.000000 Total energy: -2126.674609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.674609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.324553 (E_RNA) where: Base-Base interactions energy: -1446.133 where: short stacking energy: -579.446 Base-Backbone interact. energy: -1.948 local terms energy: -687.243019 where: bonds (distance) C4'-P energy: -135.189 bonds (distance) P-C4' energy: -130.919 flat angles C4'-P-C4' energy: -132.736 flat angles P-C4'-P energy: -101.651 tors. eta vs tors. theta energy: -186.749 Dist. restrs. and SS energy: 8.650 (S_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: 66 Temperature: 1.050000 Total energy: -1996.038891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.038891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.934983 (E_RNA) where: Base-Base interactions energy: -1314.734 where: short stacking energy: -573.416 Base-Backbone interact. energy: -1.050 local terms energy: -682.150598 where: bonds (distance) C4'-P energy: -132.405 bonds (distance) P-C4' energy: -131.965 flat angles C4'-P-C4' energy: -157.978 flat angles P-C4'-P energy: -94.882 tors. eta vs tors. theta energy: -164.921 Dist. restrs. and SS energy: 1.896 (S_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: 66 Temperature: 1.100000 Total energy: -1833.283584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.283584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.818246 (E_RNA) where: Base-Base interactions energy: -1198.255 where: short stacking energy: -513.898 Base-Backbone interact. energy: -3.256 local terms energy: -637.307303 where: bonds (distance) C4'-P energy: -143.800 bonds (distance) P-C4' energy: -118.384 flat angles C4'-P-C4' energy: -140.761 flat angles P-C4'-P energy: -80.789 tors. eta vs tors. theta energy: -153.573 Dist. restrs. and SS energy: 5.535 (S_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: 66 Temperature: 1.150000 Total energy: -1759.939830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.939830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.569537 (E_RNA) where: Base-Base interactions energy: -1158.322 where: short stacking energy: -506.229 Base-Backbone interact. energy: -0.788 local terms energy: -613.459640 where: bonds (distance) C4'-P energy: -124.635 bonds (distance) P-C4' energy: -128.370 flat angles C4'-P-C4' energy: -134.976 flat angles P-C4'-P energy: -73.249 tors. eta vs tors. theta energy: -152.229 Dist. restrs. and SS energy: 12.630 (S_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: 66 Temperature: 1.200000 Total energy: -1478.624767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.624767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.998854 (E_RNA) where: Base-Base interactions energy: -957.536 where: short stacking energy: -400.441 Base-Backbone interact. energy: -3.513 local terms energy: -520.949708 where: bonds (distance) C4'-P energy: -113.852 bonds (distance) P-C4' energy: -121.114 flat angles C4'-P-C4' energy: -115.553 flat angles P-C4'-P energy: -78.097 tors. eta vs tors. theta energy: -92.333 Dist. restrs. and SS energy: 3.374 (S_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: 66 Temperature: 1.250000 Total energy: -1434.205668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.205668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.586826 (E_RNA) where: Base-Base interactions energy: -894.575 where: short stacking energy: -422.296 Base-Backbone interact. energy: -1.139 local terms energy: -543.873161 where: bonds (distance) C4'-P energy: -109.960 bonds (distance) P-C4' energy: -119.436 flat angles C4'-P-C4' energy: -130.269 flat angles P-C4'-P energy: -82.298 tors. eta vs tors. theta energy: -101.910 Dist. restrs. and SS energy: 5.381 (S_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: 66 Temperature: 1.300000 Total energy: -1312.371195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.371195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.144086 (E_RNA) where: Base-Base interactions energy: -855.209 where: short stacking energy: -380.029 Base-Backbone interact. energy: -0.364 local terms energy: -467.571399 where: bonds (distance) C4'-P energy: -119.992 bonds (distance) P-C4' energy: -106.095 flat angles C4'-P-C4' energy: -107.385 flat angles P-C4'-P energy: -57.996 tors. eta vs tors. theta energy: -76.103 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1306.426150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.426150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.404809 (E_RNA) where: Base-Base interactions energy: -850.734 where: short stacking energy: -333.114 Base-Backbone interact. energy: -2.165 local terms energy: -456.505670 where: bonds (distance) C4'-P energy: -112.222 bonds (distance) P-C4' energy: -96.279 flat angles C4'-P-C4' energy: -88.344 flat angles P-C4'-P energy: -80.316 tors. eta vs tors. theta energy: -79.344 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2381.729240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.729240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.055514 (E_RNA) where: Base-Base interactions energy: -1648.522 where: short stacking energy: -671.964 Base-Backbone interact. energy: -3.516 local terms energy: -738.017583 where: bonds (distance) C4'-P energy: -136.190 bonds (distance) P-C4' energy: -147.450 flat angles C4'-P-C4' energy: -155.868 flat angles P-C4'-P energy: -106.338 tors. eta vs tors. theta energy: -192.170 Dist. restrs. and SS energy: 8.326 (S_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: 67 Temperature: 0.950000 Total energy: -2191.012145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.012145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.412579 (E_RNA) where: Base-Base interactions energy: -1468.638 where: short stacking energy: -646.173 Base-Backbone interact. energy: -5.159 local terms energy: -725.615287 where: bonds (distance) C4'-P energy: -122.774 bonds (distance) P-C4' energy: -143.767 flat angles C4'-P-C4' energy: -152.033 flat angles P-C4'-P energy: -105.334 tors. eta vs tors. theta energy: -201.706 Dist. restrs. and SS energy: 8.400 (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: 67 Temperature: 1.000000 Total energy: -2089.206155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.206155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.938598 (E_RNA) where: Base-Base interactions energy: -1447.731 where: short stacking energy: -583.960 Base-Backbone interact. energy: 0.812 local terms energy: -649.019903 where: bonds (distance) C4'-P energy: -136.421 bonds (distance) P-C4' energy: -121.648 flat angles C4'-P-C4' energy: -144.765 flat angles P-C4'-P energy: -78.472 tors. eta vs tors. theta energy: -167.714 Dist. restrs. and SS energy: 6.732 (S_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: 67 Temperature: 1.050000 Total energy: -1985.181720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.181720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.114754 (E_RNA) where: Base-Base interactions energy: -1308.514 where: short stacking energy: -552.674 Base-Backbone interact. energy: -3.521 local terms energy: -675.079564 where: bonds (distance) C4'-P energy: -129.790 bonds (distance) P-C4' energy: -142.171 flat angles C4'-P-C4' energy: -139.448 flat angles P-C4'-P energy: -96.020 tors. eta vs tors. theta energy: -167.651 Dist. restrs. and SS energy: 1.933 (S_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: 67 Temperature: 1.100000 Total energy: -1820.169211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.169211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.006497 (E_RNA) where: Base-Base interactions energy: -1200.460 where: short stacking energy: -524.022 Base-Backbone interact. energy: -3.619 local terms energy: -624.927695 where: bonds (distance) C4'-P energy: -126.628 bonds (distance) P-C4' energy: -108.712 flat angles C4'-P-C4' energy: -141.774 flat angles P-C4'-P energy: -92.877 tors. eta vs tors. theta energy: -154.937 Dist. restrs. and SS energy: 8.837 (S_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: 67 Temperature: 1.150000 Total energy: -1722.807600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.807600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.789962 (E_RNA) where: Base-Base interactions energy: -1145.841 where: short stacking energy: -526.652 Base-Backbone interact. energy: -0.048 local terms energy: -590.901259 where: bonds (distance) C4'-P energy: -109.927 bonds (distance) P-C4' energy: -113.153 flat angles C4'-P-C4' energy: -136.441 flat angles P-C4'-P energy: -88.392 tors. eta vs tors. theta energy: -142.989 Dist. restrs. and SS energy: 13.982 (S_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: 67 Temperature: 1.200000 Total energy: -1510.171415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.171415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.109631 (E_RNA) where: Base-Base interactions energy: -989.357 where: short stacking energy: -442.150 Base-Backbone interact. energy: -2.500 local terms energy: -524.252728 where: bonds (distance) C4'-P energy: -126.872 bonds (distance) P-C4' energy: -96.222 flat angles C4'-P-C4' energy: -114.503 flat angles P-C4'-P energy: -74.593 tors. eta vs tors. theta energy: -112.063 Dist. restrs. and SS energy: 5.938 (S_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: 67 Temperature: 1.250000 Total energy: -1465.938194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.938194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.188574 (E_RNA) where: Base-Base interactions energy: -927.475 where: short stacking energy: -419.195 Base-Backbone interact. energy: -0.703 local terms energy: -545.010625 where: bonds (distance) C4'-P energy: -114.629 bonds (distance) P-C4' energy: -129.083 flat angles C4'-P-C4' energy: -120.406 flat angles P-C4'-P energy: -93.144 tors. eta vs tors. theta energy: -87.749 Dist. restrs. and SS energy: 7.250 (S_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: 67 Temperature: 1.300000 Total energy: -1324.183159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.183159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.704131 (E_RNA) where: Base-Base interactions energy: -847.718 where: short stacking energy: -315.669 Base-Backbone interact. energy: -2.956 local terms energy: -485.030312 where: bonds (distance) C4'-P energy: -133.613 bonds (distance) P-C4' energy: -118.622 flat angles C4'-P-C4' energy: -106.690 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -72.125 Dist. restrs. and SS energy: 11.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1305.425027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.425027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.055397 (E_RNA) where: Base-Base interactions energy: -843.282 where: short stacking energy: -365.626 Base-Backbone interact. energy: -1.908 local terms energy: -467.865870 where: bonds (distance) C4'-P energy: -90.571 bonds (distance) P-C4' energy: -116.719 flat angles C4'-P-C4' energy: -117.355 flat angles P-C4'-P energy: -57.929 tors. eta vs tors. theta energy: -85.292 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2365.009260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.009260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.686035 (E_RNA) where: Base-Base interactions energy: -1633.770 where: short stacking energy: -666.284 Base-Backbone interact. energy: 3.731 local terms energy: -744.646524 where: bonds (distance) C4'-P energy: -137.786 bonds (distance) P-C4' energy: -137.492 flat angles C4'-P-C4' energy: -150.297 flat angles P-C4'-P energy: -108.612 tors. eta vs tors. theta energy: -210.460 Dist. restrs. and SS energy: 9.677 (S_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: 68 Temperature: 0.950000 Total energy: -2221.345441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.345441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.175811 (E_RNA) where: Base-Base interactions energy: -1494.304 where: short stacking energy: -684.509 Base-Backbone interact. energy: -2.885 local terms energy: -731.986873 where: bonds (distance) C4'-P energy: -138.177 bonds (distance) P-C4' energy: -136.506 flat angles C4'-P-C4' energy: -146.520 flat angles P-C4'-P energy: -107.549 tors. eta vs tors. theta energy: -203.235 Dist. restrs. and SS energy: 7.830 (S_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: 68 Temperature: 1.000000 Total energy: -2115.331657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.331657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.772889 (E_RNA) where: Base-Base interactions energy: -1438.516 where: short stacking energy: -589.097 Base-Backbone interact. energy: -1.386 local terms energy: -681.871515 where: bonds (distance) C4'-P energy: -118.089 bonds (distance) P-C4' energy: -125.215 flat angles C4'-P-C4' energy: -152.985 flat angles P-C4'-P energy: -103.066 tors. eta vs tors. theta energy: -182.516 Dist. restrs. and SS energy: 6.441 (S_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: 68 Temperature: 1.050000 Total energy: -1954.378629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.378629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.740208 (E_RNA) where: Base-Base interactions energy: -1287.772 where: short stacking energy: -607.895 Base-Backbone interact. energy: 0.810 local terms energy: -671.778093 where: bonds (distance) C4'-P energy: -131.022 bonds (distance) P-C4' energy: -130.088 flat angles C4'-P-C4' energy: -145.123 flat angles P-C4'-P energy: -91.037 tors. eta vs tors. theta energy: -174.507 Dist. restrs. and SS energy: 4.362 (S_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: 68 Temperature: 1.100000 Total energy: -1806.355039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.355039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.287954 (E_RNA) where: Base-Base interactions energy: -1170.556 where: short stacking energy: -516.188 Base-Backbone interact. energy: 0.010 local terms energy: -642.742194 where: bonds (distance) C4'-P energy: -128.158 bonds (distance) P-C4' energy: -136.267 flat angles C4'-P-C4' energy: -133.055 flat angles P-C4'-P energy: -101.166 tors. eta vs tors. theta energy: -144.096 Dist. restrs. and SS energy: 6.933 (S_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: 68 Temperature: 1.150000 Total energy: -1657.674092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.674092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.371709 (E_RNA) where: Base-Base interactions energy: -1094.618 where: short stacking energy: -480.841 Base-Backbone interact. energy: -3.494 local terms energy: -572.259355 where: bonds (distance) C4'-P energy: -112.596 bonds (distance) P-C4' energy: -134.219 flat angles C4'-P-C4' energy: -121.801 flat angles P-C4'-P energy: -81.522 tors. eta vs tors. theta energy: -122.122 Dist. restrs. and SS energy: 12.698 (S_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: 68 Temperature: 1.200000 Total energy: -1542.027298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.027298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.028047 (E_RNA) where: Base-Base interactions energy: -1008.101 where: short stacking energy: -431.931 Base-Backbone interact. energy: -1.476 local terms energy: -540.451108 where: bonds (distance) C4'-P energy: -113.495 bonds (distance) P-C4' energy: -114.038 flat angles C4'-P-C4' energy: -131.666 flat angles P-C4'-P energy: -74.179 tors. eta vs tors. theta energy: -107.074 Dist. restrs. and SS energy: 8.001 (S_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: 68 Temperature: 1.250000 Total energy: -1392.668569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.668569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.501516 (E_RNA) where: Base-Base interactions energy: -905.588 where: short stacking energy: -401.547 Base-Backbone interact. energy: -2.282 local terms energy: -490.630776 where: bonds (distance) C4'-P energy: -123.501 bonds (distance) P-C4' energy: -111.555 flat angles C4'-P-C4' energy: -117.948 flat angles P-C4'-P energy: -58.938 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: 5.833 (S_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: 68 Temperature: 1.300000 Total energy: -1366.807837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.807837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.710838 (E_RNA) where: Base-Base interactions energy: -880.469 where: short stacking energy: -357.455 Base-Backbone interact. energy: 1.622 local terms energy: -497.864661 where: bonds (distance) C4'-P energy: -109.511 bonds (distance) P-C4' energy: -118.579 flat angles C4'-P-C4' energy: -127.354 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -83.200 Dist. restrs. and SS energy: 9.903 (S_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: 68 Temperature: 1.350000 Total energy: -1326.869562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.869562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.696960 (E_RNA) where: Base-Base interactions energy: -867.106 where: short stacking energy: -369.222 Base-Backbone interact. energy: 0.157 local terms energy: -468.748235 where: bonds (distance) C4'-P energy: -113.249 bonds (distance) P-C4' energy: -103.749 flat angles C4'-P-C4' energy: -106.307 flat angles P-C4'-P energy: -64.862 tors. eta vs tors. theta energy: -80.581 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2345.299246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.299246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.550013 (E_RNA) where: Base-Base interactions energy: -1604.197 where: short stacking energy: -683.596 Base-Backbone interact. energy: -5.419 local terms energy: -745.934514 where: bonds (distance) C4'-P energy: -127.479 bonds (distance) P-C4' energy: -146.064 flat angles C4'-P-C4' energy: -152.168 flat angles P-C4'-P energy: -109.081 tors. eta vs tors. theta energy: -211.143 Dist. restrs. and SS energy: 10.251 (S_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: 69 Temperature: 0.950000 Total energy: -2179.805722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.805722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.811741 (E_RNA) where: Base-Base interactions energy: -1495.333 where: short stacking energy: -672.111 Base-Backbone interact. energy: -4.074 local terms energy: -690.404053 where: bonds (distance) C4'-P energy: -120.660 bonds (distance) P-C4' energy: -130.488 flat angles C4'-P-C4' energy: -134.119 flat angles P-C4'-P energy: -99.499 tors. eta vs tors. theta energy: -205.638 Dist. restrs. and SS energy: 10.006 (S_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: 69 Temperature: 1.000000 Total energy: -2087.259544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.259544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.517118 (E_RNA) where: Base-Base interactions energy: -1406.509 where: short stacking energy: -582.984 Base-Backbone interact. energy: -1.620 local terms energy: -688.387917 where: bonds (distance) C4'-P energy: -146.548 bonds (distance) P-C4' energy: -131.137 flat angles C4'-P-C4' energy: -141.649 flat angles P-C4'-P energy: -97.118 tors. eta vs tors. theta energy: -171.937 Dist. restrs. and SS energy: 9.258 (S_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: 69 Temperature: 1.050000 Total energy: -1881.103879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.103879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.553020 (E_RNA) where: Base-Base interactions energy: -1250.559 where: short stacking energy: -522.535 Base-Backbone interact. energy: 4.274 local terms energy: -637.267524 where: bonds (distance) C4'-P energy: -129.008 bonds (distance) P-C4' energy: -132.440 flat angles C4'-P-C4' energy: -142.501 flat angles P-C4'-P energy: -84.741 tors. eta vs tors. theta energy: -148.577 Dist. restrs. and SS energy: 2.449 (S_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: 69 Temperature: 1.100000 Total energy: -1835.826758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.826758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.507848 (E_RNA) where: Base-Base interactions energy: -1183.822 where: short stacking energy: -493.336 Base-Backbone interact. energy: -4.203 local terms energy: -656.483424 where: bonds (distance) C4'-P energy: -127.811 bonds (distance) P-C4' energy: -130.667 flat angles C4'-P-C4' energy: -146.589 flat angles P-C4'-P energy: -96.564 tors. eta vs tors. theta energy: -154.853 Dist. restrs. and SS energy: 8.681 (S_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: 69 Temperature: 1.150000 Total energy: -1629.411078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.411078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.960756 (E_RNA) where: Base-Base interactions energy: -1063.229 where: short stacking energy: -444.060 Base-Backbone interact. energy: 2.230 local terms energy: -580.961759 where: bonds (distance) C4'-P energy: -131.030 bonds (distance) P-C4' energy: -112.123 flat angles C4'-P-C4' energy: -140.643 flat angles P-C4'-P energy: -87.260 tors. eta vs tors. theta energy: -109.906 Dist. restrs. and SS energy: 12.550 (S_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: 69 Temperature: 1.200000 Total energy: -1561.969598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.969598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.968776 (E_RNA) where: Base-Base interactions energy: -1017.621 where: short stacking energy: -444.606 Base-Backbone interact. energy: 0.572 local terms energy: -548.920711 where: bonds (distance) C4'-P energy: -113.362 bonds (distance) P-C4' energy: -115.652 flat angles C4'-P-C4' energy: -139.606 flat angles P-C4'-P energy: -65.283 tors. eta vs tors. theta energy: -115.018 Dist. restrs. and SS energy: 3.999 (S_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: 69 Temperature: 1.250000 Total energy: -1387.963012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.963012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.820456 (E_RNA) where: Base-Base interactions energy: -871.052 where: short stacking energy: -404.280 Base-Backbone interact. energy: -0.029 local terms energy: -528.739669 where: bonds (distance) C4'-P energy: -119.168 bonds (distance) P-C4' energy: -125.090 flat angles C4'-P-C4' energy: -114.639 flat angles P-C4'-P energy: -74.235 tors. eta vs tors. theta energy: -95.607 Dist. restrs. and SS energy: 11.857 (S_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: 69 Temperature: 1.300000 Total energy: -1348.374973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.374973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.479881 (E_RNA) where: Base-Base interactions energy: -849.476 where: short stacking energy: -343.761 Base-Backbone interact. energy: 0.493 local terms energy: -503.497317 where: bonds (distance) C4'-P energy: -128.899 bonds (distance) P-C4' energy: -116.720 flat angles C4'-P-C4' energy: -115.694 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -83.454 Dist. restrs. and SS energy: 4.105 (S_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: 69 Temperature: 1.350000 Total energy: -1296.100484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.100484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.239338 (E_RNA) where: Base-Base interactions energy: -861.871 where: short stacking energy: -377.210 Base-Backbone interact. energy: -0.325 local terms energy: -441.043491 where: bonds (distance) C4'-P energy: -97.418 bonds (distance) P-C4' energy: -108.804 flat angles C4'-P-C4' energy: -103.318 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2363.421090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.421090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.171769 (E_RNA) where: Base-Base interactions energy: -1626.184 where: short stacking energy: -681.588 Base-Backbone interact. energy: -4.086 local terms energy: -742.902552 where: bonds (distance) C4'-P energy: -127.920 bonds (distance) P-C4' energy: -147.768 flat angles C4'-P-C4' energy: -157.510 flat angles P-C4'-P energy: -108.815 tors. eta vs tors. theta energy: -200.889 Dist. restrs. and SS energy: 9.751 (S_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: 70 Temperature: 0.950000 Total energy: -2196.016034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.016034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.469556 (E_RNA) where: Base-Base interactions energy: -1508.872 where: short stacking energy: -669.422 Base-Backbone interact. energy: -1.214 local terms energy: -696.383495 where: bonds (distance) C4'-P energy: -124.484 bonds (distance) P-C4' energy: -120.612 flat angles C4'-P-C4' energy: -157.714 flat angles P-C4'-P energy: -96.121 tors. eta vs tors. theta energy: -197.452 Dist. restrs. and SS energy: 10.454 (S_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: 70 Temperature: 1.000000 Total energy: -2100.867429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.867429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.054786 (E_RNA) where: Base-Base interactions energy: -1442.977 where: short stacking energy: -580.627 Base-Backbone interact. energy: -4.238 local terms energy: -660.839819 where: bonds (distance) C4'-P energy: -127.776 bonds (distance) P-C4' energy: -134.328 flat angles C4'-P-C4' energy: -138.927 flat angles P-C4'-P energy: -84.396 tors. eta vs tors. theta energy: -175.412 Dist. restrs. and SS energy: 7.187 (S_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: 70 Temperature: 1.050000 Total energy: -1868.680221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.680221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.722913 (E_RNA) where: Base-Base interactions energy: -1235.541 where: short stacking energy: -543.708 Base-Backbone interact. energy: 2.538 local terms energy: -638.719786 where: bonds (distance) C4'-P energy: -122.896 bonds (distance) P-C4' energy: -133.499 flat angles C4'-P-C4' energy: -132.449 flat angles P-C4'-P energy: -89.738 tors. eta vs tors. theta energy: -160.137 Dist. restrs. and SS energy: 3.043 (S_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: 70 Temperature: 1.100000 Total energy: -1894.783738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.783738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.937927 (E_RNA) where: Base-Base interactions energy: -1265.891 where: short stacking energy: -561.494 Base-Backbone interact. energy: -1.694 local terms energy: -633.353179 where: bonds (distance) C4'-P energy: -125.700 bonds (distance) P-C4' energy: -127.758 flat angles C4'-P-C4' energy: -134.176 flat angles P-C4'-P energy: -78.648 tors. eta vs tors. theta energy: -167.071 Dist. restrs. and SS energy: 6.154 (S_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: 70 Temperature: 1.150000 Total energy: -1631.285583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.285583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.708266 (E_RNA) where: Base-Base interactions energy: -1082.117 where: short stacking energy: -471.164 Base-Backbone interact. energy: -2.032 local terms energy: -560.558840 where: bonds (distance) C4'-P energy: -109.922 bonds (distance) P-C4' energy: -118.471 flat angles C4'-P-C4' energy: -129.584 flat angles P-C4'-P energy: -76.967 tors. eta vs tors. theta energy: -125.614 Dist. restrs. and SS energy: 13.423 (S_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: 70 Temperature: 1.200000 Total energy: -1625.441489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.441489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.336279 (E_RNA) where: Base-Base interactions energy: -1079.818 where: short stacking energy: -453.725 Base-Backbone interact. energy: -0.920 local terms energy: -553.598111 where: bonds (distance) C4'-P energy: -116.033 bonds (distance) P-C4' energy: -115.838 flat angles C4'-P-C4' energy: -134.896 flat angles P-C4'-P energy: -84.712 tors. eta vs tors. theta energy: -102.119 Dist. restrs. and SS energy: 8.895 (S_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: 70 Temperature: 1.250000 Total energy: -1460.004102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.004102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.614326 (E_RNA) where: Base-Base interactions energy: -926.183 where: short stacking energy: -417.653 Base-Backbone interact. energy: 2.783 local terms energy: -544.214617 where: bonds (distance) C4'-P energy: -120.663 bonds (distance) P-C4' energy: -106.206 flat angles C4'-P-C4' energy: -135.576 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -122.582 Dist. restrs. and SS energy: 7.610 (S_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: 70 Temperature: 1.300000 Total energy: -1394.305437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.305437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.539318 (E_RNA) where: Base-Base interactions energy: -900.081 where: short stacking energy: -395.736 Base-Backbone interact. energy: 0.070 local terms energy: -502.528828 where: bonds (distance) C4'-P energy: -97.558 bonds (distance) P-C4' energy: -108.793 flat angles C4'-P-C4' energy: -135.232 flat angles P-C4'-P energy: -62.490 tors. eta vs tors. theta energy: -98.456 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1299.708933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.708933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.867890 (E_RNA) where: Base-Base interactions energy: -821.369 where: short stacking energy: -335.039 Base-Backbone interact. energy: -0.594 local terms energy: -490.904688 where: bonds (distance) C4'-P energy: -111.085 bonds (distance) P-C4' energy: -121.479 flat angles C4'-P-C4' energy: -108.636 flat angles P-C4'-P energy: -78.872 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2346.362556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.362556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.125267 (E_RNA) where: Base-Base interactions energy: -1629.124 where: short stacking energy: -674.513 Base-Backbone interact. energy: -0.518 local terms energy: -727.483181 where: bonds (distance) C4'-P energy: -133.570 bonds (distance) P-C4' energy: -131.885 flat angles C4'-P-C4' energy: -158.802 flat angles P-C4'-P energy: -102.348 tors. eta vs tors. theta energy: -200.878 Dist. restrs. and SS energy: 10.763 (S_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: 71 Temperature: 0.950000 Total energy: -2190.761807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.761807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.525470 (E_RNA) where: Base-Base interactions energy: -1479.643 where: short stacking energy: -629.243 Base-Backbone interact. energy: -2.267 local terms energy: -716.616052 where: bonds (distance) C4'-P energy: -132.367 bonds (distance) P-C4' energy: -134.329 flat angles C4'-P-C4' energy: -159.767 flat angles P-C4'-P energy: -98.352 tors. eta vs tors. theta energy: -191.800 Dist. restrs. and SS energy: 7.764 (S_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: 71 Temperature: 1.000000 Total energy: -2122.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.746066 (E_RNA) where: Base-Base interactions energy: -1444.879 where: short stacking energy: -604.233 Base-Backbone interact. energy: -3.318 local terms energy: -681.549418 where: bonds (distance) C4'-P energy: -122.646 bonds (distance) P-C4' energy: -127.036 flat angles C4'-P-C4' energy: -152.571 flat angles P-C4'-P energy: -103.542 tors. eta vs tors. theta energy: -175.754 Dist. restrs. and SS energy: 7.026 (S_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: 71 Temperature: 1.050000 Total energy: -1920.537120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.537120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.851985 (E_RNA) where: Base-Base interactions energy: -1277.910 where: short stacking energy: -570.684 Base-Backbone interact. energy: 5.880 local terms energy: -656.822242 where: bonds (distance) C4'-P energy: -111.346 bonds (distance) P-C4' energy: -127.639 flat angles C4'-P-C4' energy: -155.685 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -170.027 Dist. restrs. and SS energy: 8.315 (S_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: -1800.618402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.618402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.255628 (E_RNA) where: Base-Base interactions energy: -1179.808 where: short stacking energy: -533.480 Base-Backbone interact. energy: -1.725 local terms energy: -623.722105 where: bonds (distance) C4'-P energy: -125.518 bonds (distance) P-C4' energy: -127.545 flat angles C4'-P-C4' energy: -136.436 flat angles P-C4'-P energy: -88.407 tors. eta vs tors. theta energy: -145.816 Dist. restrs. and SS energy: 4.637 (S_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: 71 Temperature: 1.150000 Total energy: -1662.769831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.769831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.371111 (E_RNA) where: Base-Base interactions energy: -1073.463 where: short stacking energy: -468.394 Base-Backbone interact. energy: 1.838 local terms energy: -601.746658 where: bonds (distance) C4'-P energy: -144.442 bonds (distance) P-C4' energy: -112.825 flat angles C4'-P-C4' energy: -137.671 flat angles P-C4'-P energy: -89.832 tors. eta vs tors. theta energy: -116.977 Dist. restrs. and SS energy: 10.601 (S_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: 71 Temperature: 1.200000 Total energy: -1555.163628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.163628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.506341 (E_RNA) where: Base-Base interactions energy: -1017.216 where: short stacking energy: -417.215 Base-Backbone interact. energy: -2.154 local terms energy: -544.136715 where: bonds (distance) C4'-P energy: -132.576 bonds (distance) P-C4' energy: -127.907 flat angles C4'-P-C4' energy: -128.773 flat angles P-C4'-P energy: -71.288 tors. eta vs tors. theta energy: -83.592 Dist. restrs. and SS energy: 8.343 (S_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: 71 Temperature: 1.250000 Total energy: -1472.939841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.939841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.037653 (E_RNA) where: Base-Base interactions energy: -950.467 where: short stacking energy: -425.562 Base-Backbone interact. energy: -1.353 local terms energy: -526.217940 where: bonds (distance) C4'-P energy: -114.753 bonds (distance) P-C4' energy: -126.261 flat angles C4'-P-C4' energy: -116.440 flat angles P-C4'-P energy: -70.227 tors. eta vs tors. theta energy: -98.537 Dist. restrs. and SS energy: 5.098 (S_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: 71 Temperature: 1.300000 Total energy: -1463.714415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.714415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.978167 (E_RNA) where: Base-Base interactions energy: -918.088 where: short stacking energy: -418.530 Base-Backbone interact. energy: -0.933 local terms energy: -550.957349 where: bonds (distance) C4'-P energy: -111.028 bonds (distance) P-C4' energy: -119.084 flat angles C4'-P-C4' energy: -121.683 flat angles P-C4'-P energy: -78.772 tors. eta vs tors. theta energy: -120.391 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1262.680993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.680993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.945447 (E_RNA) where: Base-Base interactions energy: -790.363 where: short stacking energy: -340.181 Base-Backbone interact. energy: -1.937 local terms energy: -487.645342 where: bonds (distance) C4'-P energy: -115.624 bonds (distance) P-C4' energy: -106.931 flat angles C4'-P-C4' energy: -115.946 flat angles P-C4'-P energy: -67.475 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: 17.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2376.488212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.488212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.639913 (E_RNA) where: Base-Base interactions energy: -1644.784 where: short stacking energy: -674.530 Base-Backbone interact. energy: -2.626 local terms energy: -740.230756 where: bonds (distance) C4'-P energy: -136.820 bonds (distance) P-C4' energy: -127.455 flat angles C4'-P-C4' energy: -158.505 flat angles P-C4'-P energy: -110.994 tors. eta vs tors. theta energy: -206.457 Dist. restrs. and SS energy: 11.152 (S_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: 72 Temperature: 0.950000 Total energy: -2214.161589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.161589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.178804 (E_RNA) where: Base-Base interactions energy: -1501.846 where: short stacking energy: -667.615 Base-Backbone interact. energy: -3.349 local terms energy: -715.983862 where: bonds (distance) C4'-P energy: -143.330 bonds (distance) P-C4' energy: -124.679 flat angles C4'-P-C4' energy: -151.907 flat angles P-C4'-P energy: -92.902 tors. eta vs tors. theta energy: -203.166 Dist. restrs. and SS energy: 7.017 (S_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: 72 Temperature: 1.000000 Total energy: -2108.463623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.463623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.581800 (E_RNA) where: Base-Base interactions energy: -1408.570 where: short stacking energy: -583.868 Base-Backbone interact. energy: -0.957 local terms energy: -708.055177 where: bonds (distance) C4'-P energy: -140.695 bonds (distance) P-C4' energy: -152.287 flat angles C4'-P-C4' energy: -149.605 flat angles P-C4'-P energy: -77.723 tors. eta vs tors. theta energy: -187.745 Dist. restrs. and SS energy: 9.118 (S_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: 72 Temperature: 1.050000 Total energy: -1891.580990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.580990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.982020 (E_RNA) where: Base-Base interactions energy: -1267.839 where: short stacking energy: -557.152 Base-Backbone interact. energy: 2.487 local terms energy: -637.629709 where: bonds (distance) C4'-P energy: -121.120 bonds (distance) P-C4' energy: -126.006 flat angles C4'-P-C4' energy: -135.974 flat angles P-C4'-P energy: -94.154 tors. eta vs tors. theta energy: -160.376 Dist. restrs. and SS energy: 11.401 (S_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: -1776.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.094574 (E_RNA) where: Base-Base interactions energy: -1162.633 where: short stacking energy: -507.149 Base-Backbone interact. energy: -0.780 local terms energy: -621.680890 where: bonds (distance) C4'-P energy: -116.747 bonds (distance) P-C4' energy: -133.735 flat angles C4'-P-C4' energy: -135.013 flat angles P-C4'-P energy: -93.384 tors. eta vs tors. theta energy: -142.802 Dist. restrs. and SS energy: 8.651 (S_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: 72 Temperature: 1.150000 Total energy: -1693.549662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.549662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.367971 (E_RNA) where: Base-Base interactions energy: -1106.154 where: short stacking energy: -498.981 Base-Backbone interact. energy: -2.091 local terms energy: -599.123407 where: bonds (distance) C4'-P energy: -109.732 bonds (distance) P-C4' energy: -134.114 flat angles C4'-P-C4' energy: -127.184 flat angles P-C4'-P energy: -91.092 tors. eta vs tors. theta energy: -137.001 Dist. restrs. and SS energy: 13.818 (S_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: -1533.602751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.602751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.651386 (E_RNA) where: Base-Base interactions energy: -966.003 where: short stacking energy: -421.734 Base-Backbone interact. energy: 9.861 local terms energy: -589.509222 where: bonds (distance) C4'-P energy: -125.287 bonds (distance) P-C4' energy: -131.425 flat angles C4'-P-C4' energy: -128.469 flat angles P-C4'-P energy: -86.114 tors. eta vs tors. theta energy: -118.214 Dist. restrs. and SS energy: 12.049 (S_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: 72 Temperature: 1.250000 Total energy: -1473.157728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.157728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.812495 (E_RNA) where: Base-Base interactions energy: -970.083 where: short stacking energy: -404.880 Base-Backbone interact. energy: 3.257 local terms energy: -509.986457 where: bonds (distance) C4'-P energy: -132.524 bonds (distance) P-C4' energy: -114.761 flat angles C4'-P-C4' energy: -110.491 flat angles P-C4'-P energy: -65.130 tors. eta vs tors. theta energy: -87.080 Dist. restrs. and SS energy: 3.655 (S_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: 72 Temperature: 1.300000 Total energy: -1408.360789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.360789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.504769 (E_RNA) where: Base-Base interactions energy: -895.675 where: short stacking energy: -390.452 Base-Backbone interact. energy: 1.755 local terms energy: -521.584834 where: bonds (distance) C4'-P energy: -123.297 bonds (distance) P-C4' energy: -131.570 flat angles C4'-P-C4' energy: -102.550 flat angles P-C4'-P energy: -82.483 tors. eta vs tors. theta energy: -81.684 Dist. restrs. and SS energy: 7.144 (S_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: 72 Temperature: 1.350000 Total energy: -1289.591964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.591964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.029049 (E_RNA) where: Base-Base interactions energy: -834.497 where: short stacking energy: -366.126 Base-Backbone interact. energy: 5.337 local terms energy: -473.869266 where: bonds (distance) C4'-P energy: -95.846 bonds (distance) P-C4' energy: -118.734 flat angles C4'-P-C4' energy: -102.827 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -102.496 Dist. restrs. and SS energy: 13.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2392.183704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.183704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.570956 (E_RNA) where: Base-Base interactions energy: -1659.522 where: short stacking energy: -677.165 Base-Backbone interact. energy: -1.506 local terms energy: -740.542472 where: bonds (distance) C4'-P energy: -139.082 bonds (distance) P-C4' energy: -152.190 flat angles C4'-P-C4' energy: -155.538 flat angles P-C4'-P energy: -88.100 tors. eta vs tors. theta energy: -205.633 Dist. restrs. and SS energy: 9.387 (S_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: 73 Temperature: 0.950000 Total energy: -2203.599699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.599699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.764332 (E_RNA) where: Base-Base interactions energy: -1478.993 where: short stacking energy: -681.204 Base-Backbone interact. energy: -3.089 local terms energy: -727.682232 where: bonds (distance) C4'-P energy: -127.047 bonds (distance) P-C4' energy: -140.745 flat angles C4'-P-C4' energy: -158.505 flat angles P-C4'-P energy: -100.629 tors. eta vs tors. theta energy: -200.756 Dist. restrs. and SS energy: 6.165 (S_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: 73 Temperature: 1.000000 Total energy: -2083.288728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.288728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.860179 (E_RNA) where: Base-Base interactions energy: -1389.736 where: short stacking energy: -579.230 Base-Backbone interact. energy: -3.567 local terms energy: -702.557181 where: bonds (distance) C4'-P energy: -134.339 bonds (distance) P-C4' energy: -142.449 flat angles C4'-P-C4' energy: -151.588 flat angles P-C4'-P energy: -91.711 tors. eta vs tors. theta energy: -182.470 Dist. restrs. and SS energy: 12.571 (S_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: 73 Temperature: 1.050000 Total energy: -1900.495556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.495556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.219685 (E_RNA) where: Base-Base interactions energy: -1247.314 where: short stacking energy: -547.862 Base-Backbone interact. energy: -1.660 local terms energy: -659.245894 where: bonds (distance) C4'-P energy: -117.881 bonds (distance) P-C4' energy: -141.965 flat angles C4'-P-C4' energy: -152.604 flat angles P-C4'-P energy: -91.898 tors. eta vs tors. theta energy: -154.898 Dist. restrs. and SS energy: 7.724 (S_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: -1709.819137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.819137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.033470 (E_RNA) where: Base-Base interactions energy: -1105.972 where: short stacking energy: -507.272 Base-Backbone interact. energy: -4.240 local terms energy: -607.820977 where: bonds (distance) C4'-P energy: -118.414 bonds (distance) P-C4' energy: -131.253 flat angles C4'-P-C4' energy: -130.149 flat angles P-C4'-P energy: -89.686 tors. eta vs tors. theta energy: -138.319 Dist. restrs. and SS energy: 8.214 (S_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: 73 Temperature: 1.150000 Total energy: -1716.396538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.396538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.551858 (E_RNA) where: Base-Base interactions energy: -1124.179 where: short stacking energy: -500.951 Base-Backbone interact. energy: 0.102 local terms energy: -608.474361 where: bonds (distance) C4'-P energy: -120.297 bonds (distance) P-C4' energy: -134.202 flat angles C4'-P-C4' energy: -139.327 flat angles P-C4'-P energy: -74.938 tors. eta vs tors. theta energy: -139.710 Dist. restrs. and SS energy: 16.155 (S_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: -1541.562218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.562218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.236032 (E_RNA) where: Base-Base interactions energy: -1000.261 where: short stacking energy: -477.803 Base-Backbone interact. energy: 1.867 local terms energy: -551.841945 where: bonds (distance) C4'-P energy: -86.783 bonds (distance) P-C4' energy: -128.806 flat angles C4'-P-C4' energy: -132.291 flat angles P-C4'-P energy: -85.825 tors. eta vs tors. theta energy: -118.137 Dist. restrs. and SS energy: 8.674 (S_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: 73 Temperature: 1.250000 Total energy: -1444.020034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.020034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.981605 (E_RNA) where: Base-Base interactions energy: -940.722 where: short stacking energy: -376.406 Base-Backbone interact. energy: 2.407 local terms energy: -515.665789 where: bonds (distance) C4'-P energy: -101.932 bonds (distance) P-C4' energy: -119.839 flat angles C4'-P-C4' energy: -125.184 flat angles P-C4'-P energy: -85.970 tors. eta vs tors. theta energy: -82.740 Dist. restrs. and SS energy: 9.962 (S_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: 73 Temperature: 1.300000 Total energy: -1346.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.472141 (E_RNA) where: Base-Base interactions energy: -878.022 where: short stacking energy: -324.534 Base-Backbone interact. energy: -2.629 local terms energy: -472.821164 where: bonds (distance) C4'-P energy: -100.973 bonds (distance) P-C4' energy: -127.803 flat angles C4'-P-C4' energy: -104.288 flat angles P-C4'-P energy: -67.244 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 6.637 (S_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: 73 Temperature: 1.350000 Total energy: -1185.826672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.826672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.413900 (E_RNA) where: Base-Base interactions energy: -757.957 where: short stacking energy: -336.953 Base-Backbone interact. energy: -1.625 local terms energy: -445.831099 where: bonds (distance) C4'-P energy: -98.044 bonds (distance) P-C4' energy: -83.291 flat angles C4'-P-C4' energy: -121.583 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -89.481 Dist. restrs. and SS energy: 19.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2376.458242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.458242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.824099 (E_RNA) where: Base-Base interactions energy: -1631.549 where: short stacking energy: -682.781 Base-Backbone interact. energy: 1.412 local terms energy: -755.687625 where: bonds (distance) C4'-P energy: -144.568 bonds (distance) P-C4' energy: -146.025 flat angles C4'-P-C4' energy: -152.871 flat angles P-C4'-P energy: -102.917 tors. eta vs tors. theta energy: -209.306 Dist. restrs. and SS energy: 9.366 (S_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: 74 Temperature: 0.950000 Total energy: -2170.294223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.294223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.348236 (E_RNA) where: Base-Base interactions energy: -1455.409 where: short stacking energy: -640.817 Base-Backbone interact. energy: -2.868 local terms energy: -718.071591 where: bonds (distance) C4'-P energy: -126.117 bonds (distance) P-C4' energy: -138.665 flat angles C4'-P-C4' energy: -150.819 flat angles P-C4'-P energy: -99.686 tors. eta vs tors. theta energy: -202.784 Dist. restrs. and SS energy: 6.054 (S_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: 74 Temperature: 1.000000 Total energy: -2074.077638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.077638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.396314 (E_RNA) where: Base-Base interactions energy: -1420.692 where: short stacking energy: -574.561 Base-Backbone interact. energy: -1.285 local terms energy: -660.419799 where: bonds (distance) C4'-P energy: -117.090 bonds (distance) P-C4' energy: -150.456 flat angles C4'-P-C4' energy: -133.943 flat angles P-C4'-P energy: -78.918 tors. eta vs tors. theta energy: -180.013 Dist. restrs. and SS energy: 8.319 (S_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: 74 Temperature: 1.050000 Total energy: -1907.186441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.186441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.867107 (E_RNA) where: Base-Base interactions energy: -1259.101 where: short stacking energy: -532.565 Base-Backbone interact. energy: -4.417 local terms energy: -652.349064 where: bonds (distance) C4'-P energy: -135.028 bonds (distance) P-C4' energy: -135.733 flat angles C4'-P-C4' energy: -142.352 flat angles P-C4'-P energy: -84.372 tors. eta vs tors. theta energy: -154.864 Dist. restrs. and SS energy: 8.681 (S_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: 74 Temperature: 1.100000 Total energy: -1735.942470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.942470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.219238 (E_RNA) where: Base-Base interactions energy: -1126.947 where: short stacking energy: -504.861 Base-Backbone interact. energy: -0.525 local terms energy: -609.746958 where: bonds (distance) C4'-P energy: -130.242 bonds (distance) P-C4' energy: -134.015 flat angles C4'-P-C4' energy: -147.109 flat angles P-C4'-P energy: -71.973 tors. eta vs tors. theta energy: -126.408 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1673.262097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.262097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.486794 (E_RNA) where: Base-Base interactions energy: -1115.171 where: short stacking energy: -479.469 Base-Backbone interact. energy: 4.265 local terms energy: -571.581548 where: bonds (distance) C4'-P energy: -117.209 bonds (distance) P-C4' energy: -114.801 flat angles C4'-P-C4' energy: -138.285 flat angles P-C4'-P energy: -80.695 tors. eta vs tors. theta energy: -120.591 Dist. restrs. and SS energy: 9.225 (S_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: -1575.164965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.164965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.134609 (E_RNA) where: Base-Base interactions energy: -1023.425 where: short stacking energy: -476.547 Base-Backbone interact. energy: -2.881 local terms energy: -558.828477 where: bonds (distance) C4'-P energy: -125.793 bonds (distance) P-C4' energy: -103.595 flat angles C4'-P-C4' energy: -132.950 flat angles P-C4'-P energy: -77.057 tors. eta vs tors. theta energy: -119.434 Dist. restrs. and SS energy: 9.970 (S_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: 74 Temperature: 1.250000 Total energy: -1568.842325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.842325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.204727 (E_RNA) where: Base-Base interactions energy: -1043.665 where: short stacking energy: -454.294 Base-Backbone interact. energy: -2.464 local terms energy: -528.076081 where: bonds (distance) C4'-P energy: -114.306 bonds (distance) P-C4' energy: -114.396 flat angles C4'-P-C4' energy: -128.570 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -110.486 Dist. restrs. and SS energy: 5.362 (S_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: 74 Temperature: 1.300000 Total energy: -1351.065526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.065526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.149107 (E_RNA) where: Base-Base interactions energy: -902.274 where: short stacking energy: -401.541 Base-Backbone interact. energy: -2.168 local terms energy: -455.707030 where: bonds (distance) C4'-P energy: -112.571 bonds (distance) P-C4' energy: -106.860 flat angles C4'-P-C4' energy: -95.551 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -90.905 Dist. restrs. and SS energy: 9.084 (S_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: 74 Temperature: 1.350000 Total energy: -1231.540501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.540501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.898316 (E_RNA) where: Base-Base interactions energy: -801.234 where: short stacking energy: -351.756 Base-Backbone interact. energy: 0.468 local terms energy: -447.131881 where: bonds (distance) C4'-P energy: -109.484 bonds (distance) P-C4' energy: -104.326 flat angles C4'-P-C4' energy: -109.229 flat angles P-C4'-P energy: -60.162 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 16.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2385.157884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.157884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.766261 (E_RNA) where: Base-Base interactions energy: -1670.579 where: short stacking energy: -706.190 Base-Backbone interact. energy: -2.114 local terms energy: -721.073445 where: bonds (distance) C4'-P energy: -125.491 bonds (distance) P-C4' energy: -132.696 flat angles C4'-P-C4' energy: -153.038 flat angles P-C4'-P energy: -94.073 tors. eta vs tors. theta energy: -215.775 Dist. restrs. and SS energy: 8.608 (S_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: 75 Temperature: 0.950000 Total energy: -2166.241303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.241303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.039006 (E_RNA) where: Base-Base interactions energy: -1422.177 where: short stacking energy: -626.585 Base-Backbone interact. energy: -5.526 local terms energy: -744.336504 where: bonds (distance) C4'-P energy: -155.443 bonds (distance) P-C4' energy: -141.985 flat angles C4'-P-C4' energy: -152.427 flat angles P-C4'-P energy: -101.174 tors. eta vs tors. theta energy: -193.307 Dist. restrs. and SS energy: 5.798 (S_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: 75 Temperature: 1.000000 Total energy: -2092.074288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.074288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.227760 (E_RNA) where: Base-Base interactions energy: -1409.710 where: short stacking energy: -579.937 Base-Backbone interact. energy: -3.325 local terms energy: -687.192449 where: bonds (distance) C4'-P energy: -130.286 bonds (distance) P-C4' energy: -138.396 flat angles C4'-P-C4' energy: -149.822 flat angles P-C4'-P energy: -96.126 tors. eta vs tors. theta energy: -172.562 Dist. restrs. and SS energy: 8.153 (S_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: 75 Temperature: 1.050000 Total energy: -1999.129857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.129857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.746039 (E_RNA) where: Base-Base interactions energy: -1332.775 where: short stacking energy: -602.793 Base-Backbone interact. energy: -5.385 local terms energy: -666.586145 where: bonds (distance) C4'-P energy: -128.583 bonds (distance) P-C4' energy: -128.586 flat angles C4'-P-C4' energy: -151.489 flat angles P-C4'-P energy: -80.949 tors. eta vs tors. theta energy: -176.979 Dist. restrs. and SS energy: 5.616 (S_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: 75 Temperature: 1.100000 Total energy: -1737.753014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.753014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.593609 (E_RNA) where: Base-Base interactions energy: -1142.508 where: short stacking energy: -486.993 Base-Backbone interact. energy: 0.001 local terms energy: -600.086773 where: bonds (distance) C4'-P energy: -115.612 bonds (distance) P-C4' energy: -133.203 flat angles C4'-P-C4' energy: -123.575 flat angles P-C4'-P energy: -94.052 tors. eta vs tors. theta energy: -133.645 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1641.383169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.383169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.661471 (E_RNA) where: Base-Base interactions energy: -1101.722 where: short stacking energy: -452.577 Base-Backbone interact. energy: 0.166 local terms energy: -555.105316 where: bonds (distance) C4'-P energy: -114.726 bonds (distance) P-C4' energy: -121.306 flat angles C4'-P-C4' energy: -115.723 flat angles P-C4'-P energy: -82.222 tors. eta vs tors. theta energy: -121.128 Dist. restrs. and SS energy: 15.278 (S_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: -1560.606945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.606945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.572249 (E_RNA) where: Base-Base interactions energy: -1017.763 where: short stacking energy: -472.568 Base-Backbone interact. energy: -2.739 local terms energy: -553.069734 where: bonds (distance) C4'-P energy: -99.646 bonds (distance) P-C4' energy: -109.139 flat angles C4'-P-C4' energy: -124.796 flat angles P-C4'-P energy: -85.205 tors. eta vs tors. theta energy: -134.284 Dist. restrs. and SS energy: 12.965 (S_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: 75 Temperature: 1.250000 Total energy: -1467.102816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.102816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.610414 (E_RNA) where: Base-Base interactions energy: -944.365 where: short stacking energy: -426.211 Base-Backbone interact. energy: 1.346 local terms energy: -530.591615 where: bonds (distance) C4'-P energy: -117.531 bonds (distance) P-C4' energy: -111.901 flat angles C4'-P-C4' energy: -119.819 flat angles P-C4'-P energy: -66.395 tors. eta vs tors. theta energy: -114.946 Dist. restrs. and SS energy: 6.508 (S_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: 75 Temperature: 1.300000 Total energy: -1371.900719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.900719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.665555 (E_RNA) where: Base-Base interactions energy: -919.993 where: short stacking energy: -402.472 Base-Backbone interact. energy: -3.363 local terms energy: -466.309497 where: bonds (distance) C4'-P energy: -94.565 bonds (distance) P-C4' energy: -110.831 flat angles C4'-P-C4' energy: -120.399 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -86.504 Dist. restrs. and SS energy: 17.765 (S_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: 75 Temperature: 1.350000 Total energy: -1228.238008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.238008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.832224 (E_RNA) where: Base-Base interactions energy: -791.837 where: short stacking energy: -354.130 Base-Backbone interact. energy: -1.457 local terms energy: -450.538292 where: bonds (distance) C4'-P energy: -106.204 bonds (distance) P-C4' energy: -115.572 flat angles C4'-P-C4' energy: -101.047 flat angles P-C4'-P energy: -65.118 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 15.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2371.245024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.245024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.774002 (E_RNA) where: Base-Base interactions energy: -1634.662 where: short stacking energy: -697.103 Base-Backbone interact. energy: -2.735 local terms energy: -742.376944 where: bonds (distance) C4'-P energy: -127.652 bonds (distance) P-C4' energy: -141.399 flat angles C4'-P-C4' energy: -159.635 flat angles P-C4'-P energy: -105.331 tors. eta vs tors. theta energy: -208.360 Dist. restrs. and SS energy: 8.529 (S_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: 76 Temperature: 0.950000 Total energy: -2202.478914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.478914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.552315 (E_RNA) where: Base-Base interactions energy: -1486.532 where: short stacking energy: -642.491 Base-Backbone interact. energy: -3.668 local terms energy: -718.351815 where: bonds (distance) C4'-P energy: -130.849 bonds (distance) P-C4' energy: -148.035 flat angles C4'-P-C4' energy: -156.802 flat angles P-C4'-P energy: -101.307 tors. eta vs tors. theta energy: -181.358 Dist. restrs. and SS energy: 6.073 (S_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: 76 Temperature: 1.000000 Total energy: -2125.012467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.012467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.182810 (E_RNA) where: Base-Base interactions energy: -1429.101 where: short stacking energy: -588.302 Base-Backbone interact. energy: -0.328 local terms energy: -702.754370 where: bonds (distance) C4'-P energy: -135.060 bonds (distance) P-C4' energy: -146.718 flat angles C4'-P-C4' energy: -140.323 flat angles P-C4'-P energy: -93.298 tors. eta vs tors. theta energy: -187.356 Dist. restrs. and SS energy: 7.170 (S_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: 76 Temperature: 1.050000 Total energy: -1928.871455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.871455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.889280 (E_RNA) where: Base-Base interactions energy: -1287.561 where: short stacking energy: -556.686 Base-Backbone interact. energy: 0.436 local terms energy: -649.763776 where: bonds (distance) C4'-P energy: -125.916 bonds (distance) P-C4' energy: -134.008 flat angles C4'-P-C4' energy: -144.081 flat angles P-C4'-P energy: -85.967 tors. eta vs tors. theta energy: -159.792 Dist. restrs. and SS energy: 8.018 (S_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: 76 Temperature: 1.100000 Total energy: -1883.756080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.756080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.429438 (E_RNA) where: Base-Base interactions energy: -1270.751 where: short stacking energy: -533.403 Base-Backbone interact. energy: 3.218 local terms energy: -633.896553 where: bonds (distance) C4'-P energy: -129.902 bonds (distance) P-C4' energy: -130.274 flat angles C4'-P-C4' energy: -123.491 flat angles P-C4'-P energy: -88.361 tors. eta vs tors. theta energy: -161.868 Dist. restrs. and SS energy: 17.673 (S_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: -1706.538057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.538057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.689118 (E_RNA) where: Base-Base interactions energy: -1118.099 where: short stacking energy: -479.004 Base-Backbone interact. energy: -5.591 local terms energy: -586.998691 where: bonds (distance) C4'-P energy: -124.137 bonds (distance) P-C4' energy: -108.745 flat angles C4'-P-C4' energy: -141.322 flat angles P-C4'-P energy: -78.142 tors. eta vs tors. theta energy: -134.653 Dist. restrs. and SS energy: 4.151 (S_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: 76 Temperature: 1.200000 Total energy: -1538.171235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.171235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.715178 (E_RNA) where: Base-Base interactions energy: -1016.273 where: short stacking energy: -451.479 Base-Backbone interact. energy: 0.656 local terms energy: -532.097910 where: bonds (distance) C4'-P energy: -110.651 bonds (distance) P-C4' energy: -104.333 flat angles C4'-P-C4' energy: -120.732 flat angles P-C4'-P energy: -83.559 tors. eta vs tors. theta energy: -112.823 Dist. restrs. and SS energy: 9.544 (S_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: 76 Temperature: 1.250000 Total energy: -1496.351189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.351189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.977830 (E_RNA) where: Base-Base interactions energy: -952.652 where: short stacking energy: -430.719 Base-Backbone interact. energy: 1.457 local terms energy: -552.782859 where: bonds (distance) C4'-P energy: -123.623 bonds (distance) P-C4' energy: -113.650 flat angles C4'-P-C4' energy: -127.457 flat angles P-C4'-P energy: -80.287 tors. eta vs tors. theta energy: -107.765 Dist. restrs. and SS energy: 7.627 (S_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: 76 Temperature: 1.300000 Total energy: -1351.070703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.070703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.359629 (E_RNA) where: Base-Base interactions energy: -872.371 where: short stacking energy: -362.959 Base-Backbone interact. energy: 2.444 local terms energy: -494.433221 where: bonds (distance) C4'-P energy: -115.547 bonds (distance) P-C4' energy: -127.097 flat angles C4'-P-C4' energy: -108.603 flat angles P-C4'-P energy: -75.698 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 13.289 (S_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: 76 Temperature: 1.350000 Total energy: -1188.440912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.440912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.035909 (E_RNA) where: Base-Base interactions energy: -736.150 where: short stacking energy: -316.223 Base-Backbone interact. energy: 0.040 local terms energy: -468.926658 where: bonds (distance) C4'-P energy: -110.317 bonds (distance) P-C4' energy: -114.362 flat angles C4'-P-C4' energy: -120.445 flat angles P-C4'-P energy: -63.705 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: 16.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2372.549736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.549736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.319910 (E_RNA) where: Base-Base interactions energy: -1624.948 where: short stacking energy: -697.477 Base-Backbone interact. energy: -5.023 local terms energy: -751.349398 where: bonds (distance) C4'-P energy: -136.871 bonds (distance) P-C4' energy: -137.536 flat angles C4'-P-C4' energy: -166.442 flat angles P-C4'-P energy: -101.778 tors. eta vs tors. theta energy: -208.722 Dist. restrs. and SS energy: 8.770 (S_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: 77 Temperature: 0.950000 Total energy: -2176.549768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.549768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.933845 (E_RNA) where: Base-Base interactions energy: -1467.917 where: short stacking energy: -633.436 Base-Backbone interact. energy: 2.753 local terms energy: -721.769816 where: bonds (distance) C4'-P energy: -137.123 bonds (distance) P-C4' energy: -133.946 flat angles C4'-P-C4' energy: -157.799 flat angles P-C4'-P energy: -107.503 tors. eta vs tors. theta energy: -185.399 Dist. restrs. and SS energy: 10.384 (S_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: 77 Temperature: 1.000000 Total energy: -2090.191522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.191522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.017849 (E_RNA) where: Base-Base interactions energy: -1412.810 where: short stacking energy: -591.717 Base-Backbone interact. energy: -2.472 local terms energy: -686.735976 where: bonds (distance) C4'-P energy: -129.835 bonds (distance) P-C4' energy: -135.244 flat angles C4'-P-C4' energy: -144.965 flat angles P-C4'-P energy: -96.915 tors. eta vs tors. theta energy: -179.777 Dist. restrs. and SS energy: 11.826 (S_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: 77 Temperature: 1.050000 Total energy: -1970.605744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.605744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.371314 (E_RNA) where: Base-Base interactions energy: -1293.059 where: short stacking energy: -583.294 Base-Backbone interact. energy: -2.395 local terms energy: -681.918037 where: bonds (distance) C4'-P energy: -124.565 bonds (distance) P-C4' energy: -145.619 flat angles C4'-P-C4' energy: -144.336 flat angles P-C4'-P energy: -88.663 tors. eta vs tors. theta energy: -178.735 Dist. restrs. and SS energy: 6.766 (S_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: 77 Temperature: 1.100000 Total energy: -1905.635316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.635316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.611792 (E_RNA) where: Base-Base interactions energy: -1280.654 where: short stacking energy: -539.305 Base-Backbone interact. energy: -4.406 local terms energy: -636.551250 where: bonds (distance) C4'-P energy: -133.829 bonds (distance) P-C4' energy: -118.155 flat angles C4'-P-C4' energy: -146.764 flat angles P-C4'-P energy: -72.760 tors. eta vs tors. theta energy: -165.043 Dist. restrs. and SS energy: 15.976 (S_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: -1672.018017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.018017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.381776 (E_RNA) where: Base-Base interactions energy: -1086.390 where: short stacking energy: -466.644 Base-Backbone interact. energy: -0.869 local terms energy: -591.122718 where: bonds (distance) C4'-P energy: -138.975 bonds (distance) P-C4' energy: -119.442 flat angles C4'-P-C4' energy: -130.264 flat angles P-C4'-P energy: -74.197 tors. eta vs tors. theta energy: -128.246 Dist. restrs. and SS energy: 6.364 (S_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: 77 Temperature: 1.200000 Total energy: -1618.502431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.502431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.780050 (E_RNA) where: Base-Base interactions energy: -1043.859 where: short stacking energy: -457.046 Base-Backbone interact. energy: -3.707 local terms energy: -580.214258 where: bonds (distance) C4'-P energy: -125.628 bonds (distance) P-C4' energy: -104.690 flat angles C4'-P-C4' energy: -126.758 flat angles P-C4'-P energy: -90.695 tors. eta vs tors. theta energy: -132.443 Dist. restrs. and SS energy: 9.278 (S_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: 77 Temperature: 1.250000 Total energy: -1507.280380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.280380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.068037 (E_RNA) where: Base-Base interactions energy: -981.682 where: short stacking energy: -427.469 Base-Backbone interact. energy: 1.566 local terms energy: -532.951804 where: bonds (distance) C4'-P energy: -111.578 bonds (distance) P-C4' energy: -91.365 flat angles C4'-P-C4' energy: -121.787 flat angles P-C4'-P energy: -86.628 tors. eta vs tors. theta energy: -121.594 Dist. restrs. and SS energy: 5.788 (S_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: 77 Temperature: 1.300000 Total energy: -1345.384269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.384269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.963675 (E_RNA) where: Base-Base interactions energy: -832.089 where: short stacking energy: -354.314 Base-Backbone interact. energy: 5.604 local terms energy: -529.478710 where: bonds (distance) C4'-P energy: -126.013 bonds (distance) P-C4' energy: -107.949 flat angles C4'-P-C4' energy: -133.562 flat angles P-C4'-P energy: -84.788 tors. eta vs tors. theta energy: -77.166 Dist. restrs. and SS energy: 10.579 (S_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: 77 Temperature: 1.350000 Total energy: -1227.907085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.907085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.712840 (E_RNA) where: Base-Base interactions energy: -797.487 where: short stacking energy: -354.247 Base-Backbone interact. energy: 0.740 local terms energy: -446.965688 where: bonds (distance) C4'-P energy: -99.383 bonds (distance) P-C4' energy: -122.422 flat angles C4'-P-C4' energy: -102.343 flat angles P-C4'-P energy: -65.384 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 15.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2365.950291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.950291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.988869 (E_RNA) where: Base-Base interactions energy: -1624.345 where: short stacking energy: -670.917 Base-Backbone interact. energy: -0.988 local terms energy: -749.656036 where: bonds (distance) C4'-P energy: -142.800 bonds (distance) P-C4' energy: -137.360 flat angles C4'-P-C4' energy: -159.720 flat angles P-C4'-P energy: -100.332 tors. eta vs tors. theta energy: -209.444 Dist. restrs. and SS energy: 9.039 (S_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: 78 Temperature: 0.950000 Total energy: -2177.370184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.370184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.767797 (E_RNA) where: Base-Base interactions energy: -1463.787 where: short stacking energy: -611.928 Base-Backbone interact. energy: -3.472 local terms energy: -725.508566 where: bonds (distance) C4'-P energy: -145.833 bonds (distance) P-C4' energy: -145.751 flat angles C4'-P-C4' energy: -152.856 flat angles P-C4'-P energy: -96.144 tors. eta vs tors. theta energy: -184.924 Dist. restrs. and SS energy: 15.398 (S_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: -2118.953510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.953510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.136577 (E_RNA) where: Base-Base interactions energy: -1400.462 where: short stacking energy: -595.474 Base-Backbone interact. energy: -1.598 local terms energy: -726.075986 where: bonds (distance) C4'-P energy: -153.477 bonds (distance) P-C4' energy: -144.050 flat angles C4'-P-C4' energy: -164.530 flat angles P-C4'-P energy: -85.816 tors. eta vs tors. theta energy: -178.204 Dist. restrs. and SS energy: 9.183 (S_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: 78 Temperature: 1.050000 Total energy: -1941.318602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.318602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.175563 (E_RNA) where: Base-Base interactions energy: -1278.522 where: short stacking energy: -594.659 Base-Backbone interact. energy: -2.381 local terms energy: -667.272237 where: bonds (distance) C4'-P energy: -121.964 bonds (distance) P-C4' energy: -123.916 flat angles C4'-P-C4' energy: -138.326 flat angles P-C4'-P energy: -101.407 tors. eta vs tors. theta energy: -181.658 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1891.154962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.154962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.368754 (E_RNA) where: Base-Base interactions energy: -1304.329 where: short stacking energy: -564.126 Base-Backbone interact. energy: -1.753 local terms energy: -605.285973 where: bonds (distance) C4'-P energy: -106.700 bonds (distance) P-C4' energy: -141.772 flat angles C4'-P-C4' energy: -138.775 flat angles P-C4'-P energy: -72.527 tors. eta vs tors. theta energy: -145.511 Dist. restrs. and SS energy: 20.214 (S_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: -1724.468579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.393162 (E_RNA) where: Base-Base interactions energy: -1124.589 where: short stacking energy: -461.235 Base-Backbone interact. energy: 0.173 local terms energy: -601.977307 where: bonds (distance) C4'-P energy: -127.754 bonds (distance) P-C4' energy: -122.838 flat angles C4'-P-C4' energy: -128.641 flat angles P-C4'-P energy: -95.213 tors. eta vs tors. theta energy: -127.532 Dist. restrs. and SS energy: 1.925 (S_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: 78 Temperature: 1.200000 Total energy: -1592.131195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.131195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.684633 (E_RNA) where: Base-Base interactions energy: -1025.141 where: short stacking energy: -449.495 Base-Backbone interact. energy: -4.726 local terms energy: -569.817118 where: bonds (distance) C4'-P energy: -124.250 bonds (distance) P-C4' energy: -106.961 flat angles C4'-P-C4' energy: -134.079 flat angles P-C4'-P energy: -75.109 tors. eta vs tors. theta energy: -129.418 Dist. restrs. and SS energy: 7.553 (S_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: 78 Temperature: 1.250000 Total energy: -1510.875197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.875197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.038385 (E_RNA) where: Base-Base interactions energy: -975.092 where: short stacking energy: -420.711 Base-Backbone interact. energy: -1.085 local terms energy: -536.860637 where: bonds (distance) C4'-P energy: -111.501 bonds (distance) P-C4' energy: -111.969 flat angles C4'-P-C4' energy: -120.278 flat angles P-C4'-P energy: -90.127 tors. eta vs tors. theta energy: -102.986 Dist. restrs. and SS energy: 2.163 (S_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: 78 Temperature: 1.300000 Total energy: -1428.127694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.127694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.214028 (E_RNA) where: Base-Base interactions energy: -912.259 where: short stacking energy: -392.907 Base-Backbone interact. energy: -3.134 local terms energy: -516.821390 where: bonds (distance) C4'-P energy: -124.764 bonds (distance) P-C4' energy: -125.600 flat angles C4'-P-C4' energy: -109.471 flat angles P-C4'-P energy: -63.638 tors. eta vs tors. theta energy: -93.348 Dist. restrs. and SS energy: 4.086 (S_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: 78 Temperature: 1.350000 Total energy: -1185.863066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.863066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.630443 (E_RNA) where: Base-Base interactions energy: -742.358 where: short stacking energy: -318.180 Base-Backbone interact. energy: -1.989 local terms energy: -453.282914 where: bonds (distance) C4'-P energy: -96.617 bonds (distance) P-C4' energy: -121.986 flat angles C4'-P-C4' energy: -125.734 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 11.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2391.295859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.295859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.302042 (E_RNA) where: Base-Base interactions energy: -1628.079 where: short stacking energy: -669.762 Base-Backbone interact. energy: -1.600 local terms energy: -771.622725 where: bonds (distance) C4'-P energy: -150.830 bonds (distance) P-C4' energy: -144.346 flat angles C4'-P-C4' energy: -164.220 flat angles P-C4'-P energy: -107.082 tors. eta vs tors. theta energy: -205.145 Dist. restrs. and SS energy: 10.006 (S_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: 79 Temperature: 0.950000 Total energy: -2175.659847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.659847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.012385 (E_RNA) where: Base-Base interactions energy: -1483.512 where: short stacking energy: -637.516 Base-Backbone interact. energy: -1.985 local terms energy: -703.515261 where: bonds (distance) C4'-P energy: -134.275 bonds (distance) P-C4' energy: -131.228 flat angles C4'-P-C4' energy: -143.066 flat angles P-C4'-P energy: -103.694 tors. eta vs tors. theta energy: -191.252 Dist. restrs. and SS energy: 13.353 (S_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: -2101.775945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.775945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.961270 (E_RNA) where: Base-Base interactions energy: -1417.594 where: short stacking energy: -570.563 Base-Backbone interact. energy: -3.060 local terms energy: -689.307984 where: bonds (distance) C4'-P energy: -140.234 bonds (distance) P-C4' energy: -132.593 flat angles C4'-P-C4' energy: -142.022 flat angles P-C4'-P energy: -95.053 tors. eta vs tors. theta energy: -179.407 Dist. restrs. and SS energy: 8.185 (S_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: 79 Temperature: 1.050000 Total energy: -1973.348214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.348214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.195969 (E_RNA) where: Base-Base interactions energy: -1323.272 where: short stacking energy: -596.858 Base-Backbone interact. energy: 2.508 local terms energy: -656.431816 where: bonds (distance) C4'-P energy: -120.047 bonds (distance) P-C4' energy: -111.506 flat angles C4'-P-C4' energy: -160.739 flat angles P-C4'-P energy: -91.544 tors. eta vs tors. theta energy: -172.596 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1901.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.101496 (E_RNA) where: Base-Base interactions energy: -1278.612 where: short stacking energy: -551.528 Base-Backbone interact. energy: -4.090 local terms energy: -630.399435 where: bonds (distance) C4'-P energy: -126.967 bonds (distance) P-C4' energy: -124.091 flat angles C4'-P-C4' energy: -139.481 flat angles P-C4'-P energy: -81.183 tors. eta vs tors. theta energy: -158.678 Dist. restrs. and SS energy: 11.614 (S_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: 79 Temperature: 1.150000 Total energy: -1704.966210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.966210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.371883 (E_RNA) where: Base-Base interactions energy: -1103.865 where: short stacking energy: -487.372 Base-Backbone interact. energy: -1.117 local terms energy: -605.389031 where: bonds (distance) C4'-P energy: -113.287 bonds (distance) P-C4' energy: -129.819 flat angles C4'-P-C4' energy: -136.497 flat angles P-C4'-P energy: -87.253 tors. eta vs tors. theta energy: -138.534 Dist. restrs. and SS energy: 5.406 (S_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: -1639.814919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.814919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.088372 (E_RNA) where: Base-Base interactions energy: -1088.936 where: short stacking energy: -474.657 Base-Backbone interact. energy: 0.635 local terms energy: -561.787179 where: bonds (distance) C4'-P energy: -107.711 bonds (distance) P-C4' energy: -122.166 flat angles C4'-P-C4' energy: -127.589 flat angles P-C4'-P energy: -85.159 tors. eta vs tors. theta energy: -119.162 Dist. restrs. and SS energy: 10.273 (S_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: 79 Temperature: 1.250000 Total energy: -1510.512696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.512696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.416823 (E_RNA) where: Base-Base interactions energy: -982.104 where: short stacking energy: -434.012 Base-Backbone interact. energy: -0.102 local terms energy: -531.211338 where: bonds (distance) C4'-P energy: -101.481 bonds (distance) P-C4' energy: -128.944 flat angles C4'-P-C4' energy: -120.611 flat angles P-C4'-P energy: -70.619 tors. eta vs tors. theta energy: -109.555 Dist. restrs. and SS energy: 2.904 (S_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: 79 Temperature: 1.300000 Total energy: -1368.466720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.466720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.530825 (E_RNA) where: Base-Base interactions energy: -853.665 where: short stacking energy: -377.963 Base-Backbone interact. energy: 3.819 local terms energy: -530.685466 where: bonds (distance) C4'-P energy: -104.517 bonds (distance) P-C4' energy: -125.190 flat angles C4'-P-C4' energy: -117.940 flat angles P-C4'-P energy: -73.278 tors. eta vs tors. theta energy: -109.760 Dist. restrs. and SS energy: 12.064 (S_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: 79 Temperature: 1.350000 Total energy: -1130.902679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.902679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.719889 (E_RNA) where: Base-Base interactions energy: -687.616 where: short stacking energy: -273.160 Base-Backbone interact. energy: 0.464 local terms energy: -458.567282 where: bonds (distance) C4'-P energy: -110.364 bonds (distance) P-C4' energy: -131.314 flat angles C4'-P-C4' energy: -95.919 flat angles P-C4'-P energy: -73.127 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 14.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2369.610188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.610188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.125085 (E_RNA) where: Base-Base interactions energy: -1625.941 where: short stacking energy: -671.571 Base-Backbone interact. energy: 1.343 local terms energy: -754.527481 where: bonds (distance) C4'-P energy: -135.050 bonds (distance) P-C4' energy: -139.172 flat angles C4'-P-C4' energy: -165.663 flat angles P-C4'-P energy: -102.424 tors. eta vs tors. theta energy: -212.218 Dist. restrs. and SS energy: 9.515 (S_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: 80 Temperature: 0.950000 Total energy: -2168.690622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.690622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.124281 (E_RNA) where: Base-Base interactions energy: -1460.021 where: short stacking energy: -621.719 Base-Backbone interact. energy: -5.783 local terms energy: -711.321048 where: bonds (distance) C4'-P energy: -131.360 bonds (distance) P-C4' energy: -148.232 flat angles C4'-P-C4' energy: -148.804 flat angles P-C4'-P energy: -95.892 tors. eta vs tors. theta energy: -187.031 Dist. restrs. and SS energy: 8.434 (S_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: -2059.478578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.478578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.590835 (E_RNA) where: Base-Base interactions energy: -1360.261 where: short stacking energy: -582.591 Base-Backbone interact. energy: -1.378 local terms energy: -705.952128 where: bonds (distance) C4'-P energy: -128.584 bonds (distance) P-C4' energy: -144.636 flat angles C4'-P-C4' energy: -153.857 flat angles P-C4'-P energy: -100.913 tors. eta vs tors. theta energy: -177.962 Dist. restrs. and SS energy: 8.112 (S_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: 80 Temperature: 1.050000 Total energy: -1991.371388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.371388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.425247 (E_RNA) where: Base-Base interactions energy: -1299.361 where: short stacking energy: -598.524 Base-Backbone interact. energy: -1.011 local terms energy: -694.052446 where: bonds (distance) C4'-P energy: -123.957 bonds (distance) P-C4' energy: -138.871 flat angles C4'-P-C4' energy: -147.322 flat angles P-C4'-P energy: -93.407 tors. eta vs tors. theta energy: -190.496 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1870.791031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.791031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.269017 (E_RNA) where: Base-Base interactions energy: -1257.356 where: short stacking energy: -545.969 Base-Backbone interact. energy: 0.234 local terms energy: -623.147322 where: bonds (distance) C4'-P energy: -120.664 bonds (distance) P-C4' energy: -120.571 flat angles C4'-P-C4' energy: -134.418 flat angles P-C4'-P energy: -87.720 tors. eta vs tors. theta energy: -159.775 Dist. restrs. and SS energy: 9.478 (S_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: 80 Temperature: 1.150000 Total energy: -1686.061599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.061599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.528430 (E_RNA) where: Base-Base interactions energy: -1081.025 where: short stacking energy: -466.412 Base-Backbone interact. energy: -0.775 local terms energy: -610.727691 where: bonds (distance) C4'-P energy: -132.989 bonds (distance) P-C4' energy: -128.676 flat angles C4'-P-C4' energy: -127.971 flat angles P-C4'-P energy: -83.735 tors. eta vs tors. theta energy: -137.356 Dist. restrs. and SS energy: 6.467 (S_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: -1648.503105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.503105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.493705 (E_RNA) where: Base-Base interactions energy: -1075.988 where: short stacking energy: -461.243 Base-Backbone interact. energy: 5.430 local terms energy: -586.935386 where: bonds (distance) C4'-P energy: -110.718 bonds (distance) P-C4' energy: -132.633 flat angles C4'-P-C4' energy: -132.393 flat angles P-C4'-P energy: -73.012 tors. eta vs tors. theta energy: -138.180 Dist. restrs. and SS energy: 8.991 (S_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: 80 Temperature: 1.250000 Total energy: -1504.436394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.436394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.191133 (E_RNA) where: Base-Base interactions energy: -995.029 where: short stacking energy: -415.278 Base-Backbone interact. energy: -2.078 local terms energy: -511.083229 where: bonds (distance) C4'-P energy: -119.283 bonds (distance) P-C4' energy: -104.855 flat angles C4'-P-C4' energy: -121.416 flat angles P-C4'-P energy: -71.105 tors. eta vs tors. theta energy: -94.425 Dist. restrs. and SS energy: 3.755 (S_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: 80 Temperature: 1.300000 Total energy: -1404.317162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.317162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.304440 (E_RNA) where: Base-Base interactions energy: -916.944 where: short stacking energy: -381.301 Base-Backbone interact. energy: 2.180 local terms energy: -494.540133 where: bonds (distance) C4'-P energy: -112.115 bonds (distance) P-C4' energy: -113.963 flat angles C4'-P-C4' energy: -101.395 flat angles P-C4'-P energy: -67.113 tors. eta vs tors. theta energy: -99.954 Dist. restrs. and SS energy: 4.987 (S_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: 80 Temperature: 1.350000 Total energy: -1196.108638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.108638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.026767 (E_RNA) where: Base-Base interactions energy: -767.710 where: short stacking energy: -335.154 Base-Backbone interact. energy: 1.894 local terms energy: -446.210705 where: bonds (distance) C4'-P energy: -107.941 bonds (distance) P-C4' energy: -113.633 flat angles C4'-P-C4' energy: -98.570 flat angles P-C4'-P energy: -57.822 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 15.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2370.413439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.413439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.506558 (E_RNA) where: Base-Base interactions energy: -1602.586 where: short stacking energy: -670.198 Base-Backbone interact. energy: 1.268 local terms energy: -778.188583 where: bonds (distance) C4'-P energy: -142.267 bonds (distance) P-C4' energy: -151.759 flat angles C4'-P-C4' energy: -169.521 flat angles P-C4'-P energy: -104.841 tors. eta vs tors. theta energy: -209.801 Dist. restrs. and SS energy: 9.093 (S_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: 81 Temperature: 0.950000 Total energy: -2181.155060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.155060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.253832 (E_RNA) where: Base-Base interactions energy: -1479.047 where: short stacking energy: -646.259 Base-Backbone interact. energy: -5.921 local terms energy: -704.286566 where: bonds (distance) C4'-P energy: -126.889 bonds (distance) P-C4' energy: -134.649 flat angles C4'-P-C4' energy: -149.614 flat angles P-C4'-P energy: -99.505 tors. eta vs tors. theta energy: -193.630 Dist. restrs. and SS energy: 8.099 (S_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: -2028.773126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.773126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.614541 (E_RNA) where: Base-Base interactions energy: -1353.768 where: short stacking energy: -584.109 Base-Backbone interact. energy: -2.621 local terms energy: -682.224858 where: bonds (distance) C4'-P energy: -131.674 bonds (distance) P-C4' energy: -129.713 flat angles C4'-P-C4' energy: -149.049 flat angles P-C4'-P energy: -95.964 tors. eta vs tors. theta energy: -175.825 Dist. restrs. and SS energy: 9.841 (S_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: 81 Temperature: 1.050000 Total energy: -1994.442662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.442662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.827730 (E_RNA) where: Base-Base interactions energy: -1309.068 where: short stacking energy: -603.926 Base-Backbone interact. energy: -0.547 local terms energy: -688.212667 where: bonds (distance) C4'-P energy: -119.559 bonds (distance) P-C4' energy: -143.543 flat angles C4'-P-C4' energy: -139.817 flat angles P-C4'-P energy: -92.113 tors. eta vs tors. theta energy: -193.181 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1878.784033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.784033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.973938 (E_RNA) where: Base-Base interactions energy: -1279.548 where: short stacking energy: -543.479 Base-Backbone interact. energy: 2.273 local terms energy: -608.698191 where: bonds (distance) C4'-P energy: -123.258 bonds (distance) P-C4' energy: -104.871 flat angles C4'-P-C4' energy: -147.463 flat angles P-C4'-P energy: -83.337 tors. eta vs tors. theta energy: -149.769 Dist. restrs. and SS energy: 7.190 (S_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: 81 Temperature: 1.150000 Total energy: -1702.105514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.105514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.463509 (E_RNA) where: Base-Base interactions energy: -1079.445 where: short stacking energy: -469.180 Base-Backbone interact. energy: -1.055 local terms energy: -624.962711 where: bonds (distance) C4'-P energy: -118.984 bonds (distance) P-C4' energy: -140.750 flat angles C4'-P-C4' energy: -145.578 flat angles P-C4'-P energy: -75.139 tors. eta vs tors. theta energy: -144.513 Dist. restrs. and SS energy: 3.358 (S_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: 81 Temperature: 1.200000 Total energy: -1627.646636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.646636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.163675 (E_RNA) where: Base-Base interactions energy: -1064.623 where: short stacking energy: -453.702 Base-Backbone interact. energy: -0.224 local terms energy: -570.317000 where: bonds (distance) C4'-P energy: -130.171 bonds (distance) P-C4' energy: -129.025 flat angles C4'-P-C4' energy: -114.598 flat angles P-C4'-P energy: -74.120 tors. eta vs tors. theta energy: -122.403 Dist. restrs. and SS energy: 7.517 (S_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: 81 Temperature: 1.250000 Total energy: -1496.220952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.220952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.788123 (E_RNA) where: Base-Base interactions energy: -970.424 where: short stacking energy: -412.738 Base-Backbone interact. energy: -1.882 local terms energy: -529.481908 where: bonds (distance) C4'-P energy: -104.144 bonds (distance) P-C4' energy: -126.616 flat angles C4'-P-C4' energy: -135.161 flat angles P-C4'-P energy: -72.801 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: 5.567 (S_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: 81 Temperature: 1.300000 Total energy: -1362.086965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.086965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.733644 (E_RNA) where: Base-Base interactions energy: -878.507 where: short stacking energy: -385.908 Base-Backbone interact. energy: -0.170 local terms energy: -499.057395 where: bonds (distance) C4'-P energy: -110.657 bonds (distance) P-C4' energy: -120.632 flat angles C4'-P-C4' energy: -101.721 flat angles P-C4'-P energy: -78.712 tors. eta vs tors. theta energy: -87.334 Dist. restrs. and SS energy: 15.647 (S_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: 81 Temperature: 1.350000 Total energy: -1240.641079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.641079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.856886 (E_RNA) where: Base-Base interactions energy: -812.853 where: short stacking energy: -338.980 Base-Backbone interact. energy: -0.935 local terms energy: -434.069618 where: bonds (distance) C4'-P energy: -85.983 bonds (distance) P-C4' energy: -110.520 flat angles C4'-P-C4' energy: -100.039 flat angles P-C4'-P energy: -76.167 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2407.755904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.755904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.441954 (E_RNA) where: Base-Base interactions energy: -1622.155 where: short stacking energy: -698.960 Base-Backbone interact. energy: -4.390 local terms energy: -790.896057 where: bonds (distance) C4'-P energy: -141.096 bonds (distance) P-C4' energy: -154.080 flat angles C4'-P-C4' energy: -159.127 flat angles P-C4'-P energy: -109.864 tors. eta vs tors. theta energy: -226.729 Dist. restrs. and SS energy: 9.686 (S_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: 82 Temperature: 0.950000 Total energy: -2203.678276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.678276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.517724 (E_RNA) where: Base-Base interactions energy: -1490.230 where: short stacking energy: -628.106 Base-Backbone interact. energy: -4.486 local terms energy: -719.802366 where: bonds (distance) C4'-P energy: -133.265 bonds (distance) P-C4' energy: -140.702 flat angles C4'-P-C4' energy: -144.390 flat angles P-C4'-P energy: -103.406 tors. eta vs tors. theta energy: -198.040 Dist. restrs. and SS energy: 10.839 (S_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: 82 Temperature: 1.000000 Total energy: -2069.516817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.516817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.671830 (E_RNA) where: Base-Base interactions energy: -1369.980 where: short stacking energy: -634.577 Base-Backbone interact. energy: 4.626 local terms energy: -708.317986 where: bonds (distance) C4'-P energy: -143.678 bonds (distance) P-C4' energy: -129.202 flat angles C4'-P-C4' energy: -141.460 flat angles P-C4'-P energy: -95.262 tors. eta vs tors. theta energy: -198.716 Dist. restrs. and SS energy: 4.155 (S_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: 82 Temperature: 1.050000 Total energy: -1950.136152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.136152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.587670 (E_RNA) where: Base-Base interactions energy: -1302.400 where: short stacking energy: -573.108 Base-Backbone interact. energy: -1.880 local terms energy: -657.308369 where: bonds (distance) C4'-P energy: -128.425 bonds (distance) P-C4' energy: -138.281 flat angles C4'-P-C4' energy: -137.577 flat angles P-C4'-P energy: -73.212 tors. eta vs tors. theta energy: -179.814 Dist. restrs. and SS energy: 11.452 (S_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: -1876.669589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.669589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.378204 (E_RNA) where: Base-Base interactions energy: -1271.343 where: short stacking energy: -543.684 Base-Backbone interact. energy: -1.889 local terms energy: -614.145918 where: bonds (distance) C4'-P energy: -117.280 bonds (distance) P-C4' energy: -118.196 flat angles C4'-P-C4' energy: -133.537 flat angles P-C4'-P energy: -98.781 tors. eta vs tors. theta energy: -146.352 Dist. restrs. and SS energy: 10.709 (S_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: 82 Temperature: 1.150000 Total energy: -1693.711872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.711872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.970536 (E_RNA) where: Base-Base interactions energy: -1069.649 where: short stacking energy: -487.985 Base-Backbone interact. energy: -1.885 local terms energy: -623.436635 where: bonds (distance) C4'-P energy: -140.760 bonds (distance) P-C4' energy: -138.483 flat angles C4'-P-C4' energy: -124.721 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -133.522 Dist. restrs. and SS energy: 1.259 (S_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: 82 Temperature: 1.200000 Total energy: -1604.518924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.518924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.876866 (E_RNA) where: Base-Base interactions energy: -1046.245 where: short stacking energy: -432.463 Base-Backbone interact. energy: -3.462 local terms energy: -564.169283 where: bonds (distance) C4'-P energy: -118.587 bonds (distance) P-C4' energy: -107.991 flat angles C4'-P-C4' energy: -142.767 flat angles P-C4'-P energy: -87.879 tors. eta vs tors. theta energy: -106.945 Dist. restrs. and SS energy: 9.358 (S_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: 82 Temperature: 1.250000 Total energy: -1542.022989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.022989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.178634 (E_RNA) where: Base-Base interactions energy: -973.508 where: short stacking energy: -436.665 Base-Backbone interact. energy: -1.285 local terms energy: -573.385557 where: bonds (distance) C4'-P energy: -124.956 bonds (distance) P-C4' energy: -119.479 flat angles C4'-P-C4' energy: -130.324 flat angles P-C4'-P energy: -78.266 tors. eta vs tors. theta energy: -120.360 Dist. restrs. and SS energy: 6.156 (S_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: 82 Temperature: 1.300000 Total energy: -1328.342378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.342378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.502934 (E_RNA) where: Base-Base interactions energy: -874.601 where: short stacking energy: -353.291 Base-Backbone interact. energy: 0.484 local terms energy: -461.386066 where: bonds (distance) C4'-P energy: -98.293 bonds (distance) P-C4' energy: -100.277 flat angles C4'-P-C4' energy: -111.385 flat angles P-C4'-P energy: -63.835 tors. eta vs tors. theta energy: -87.596 Dist. restrs. and SS energy: 7.161 (S_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: 82 Temperature: 1.350000 Total energy: -1295.747866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.747866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.406676 (E_RNA) where: Base-Base interactions energy: -830.799 where: short stacking energy: -350.123 Base-Backbone interact. energy: 3.239 local terms energy: -472.846620 where: bonds (distance) C4'-P energy: -87.162 bonds (distance) P-C4' energy: -115.988 flat angles C4'-P-C4' energy: -116.893 flat angles P-C4'-P energy: -67.530 tors. eta vs tors. theta energy: -85.273 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2406.435571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.435571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.216143 (E_RNA) where: Base-Base interactions energy: -1661.793 where: short stacking energy: -698.382 Base-Backbone interact. energy: -7.740 local terms energy: -746.683114 where: bonds (distance) C4'-P energy: -147.842 bonds (distance) P-C4' energy: -125.693 flat angles C4'-P-C4' energy: -161.641 flat angles P-C4'-P energy: -94.827 tors. eta vs tors. theta energy: -216.679 Dist. restrs. and SS energy: 9.781 (S_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: 83 Temperature: 0.950000 Total energy: -2155.543938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.543938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.127679 (E_RNA) where: Base-Base interactions energy: -1436.238 where: short stacking energy: -643.975 Base-Backbone interact. energy: -1.361 local terms energy: -720.528346 where: bonds (distance) C4'-P energy: -134.170 bonds (distance) P-C4' energy: -133.306 flat angles C4'-P-C4' energy: -157.024 flat angles P-C4'-P energy: -93.797 tors. eta vs tors. theta energy: -202.230 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2174.137938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.137938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.716756 (E_RNA) where: Base-Base interactions energy: -1469.394 where: short stacking energy: -624.141 Base-Backbone interact. energy: -3.147 local terms energy: -706.175585 where: bonds (distance) C4'-P energy: -129.784 bonds (distance) P-C4' energy: -145.696 flat angles C4'-P-C4' energy: -145.966 flat angles P-C4'-P energy: -100.727 tors. eta vs tors. theta energy: -184.003 Dist. restrs. and SS energy: 4.579 (S_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: 83 Temperature: 1.050000 Total energy: -1967.345522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.345522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.085029 (E_RNA) where: Base-Base interactions energy: -1319.638 where: short stacking energy: -579.396 Base-Backbone interact. energy: -2.420 local terms energy: -654.026653 where: bonds (distance) C4'-P energy: -124.514 bonds (distance) P-C4' energy: -130.541 flat angles C4'-P-C4' energy: -142.704 flat angles P-C4'-P energy: -82.964 tors. eta vs tors. theta energy: -173.304 Dist. restrs. and SS energy: 8.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1889.165551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.165551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.017865 (E_RNA) where: Base-Base interactions energy: -1255.162 where: short stacking energy: -543.476 Base-Backbone interact. energy: -2.039 local terms energy: -642.817347 where: bonds (distance) C4'-P energy: -124.741 bonds (distance) P-C4' energy: -143.351 flat angles C4'-P-C4' energy: -130.023 flat angles P-C4'-P energy: -95.062 tors. eta vs tors. theta energy: -149.641 Dist. restrs. and SS energy: 10.852 (S_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: 83 Temperature: 1.150000 Total energy: -1645.104085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.104085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.019798 (E_RNA) where: Base-Base interactions energy: -1082.608 where: short stacking energy: -470.277 Base-Backbone interact. energy: 0.362 local terms energy: -565.773108 where: bonds (distance) C4'-P energy: -120.313 bonds (distance) P-C4' energy: -113.858 flat angles C4'-P-C4' energy: -138.274 flat angles P-C4'-P energy: -84.262 tors. eta vs tors. theta energy: -109.067 Dist. restrs. and SS energy: 2.916 (S_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: -1559.121682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.121682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.558469 (E_RNA) where: Base-Base interactions energy: -1006.271 where: short stacking energy: -437.864 Base-Backbone interact. energy: 0.142 local terms energy: -556.429315 where: bonds (distance) C4'-P energy: -114.071 bonds (distance) P-C4' energy: -136.239 flat angles C4'-P-C4' energy: -111.580 flat angles P-C4'-P energy: -85.846 tors. eta vs tors. theta energy: -108.693 Dist. restrs. and SS energy: 3.437 (S_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: 83 Temperature: 1.250000 Total energy: -1523.151793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.151793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.469164 (E_RNA) where: Base-Base interactions energy: -997.142 where: short stacking energy: -447.753 Base-Backbone interact. energy: -3.232 local terms energy: -533.095173 where: bonds (distance) C4'-P energy: -102.239 bonds (distance) P-C4' energy: -118.998 flat angles C4'-P-C4' energy: -117.148 flat angles P-C4'-P energy: -76.651 tors. eta vs tors. theta energy: -118.061 Dist. restrs. and SS energy: 10.317 (S_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: 83 Temperature: 1.300000 Total energy: -1358.785436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.785436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.333642 (E_RNA) where: Base-Base interactions energy: -862.246 where: short stacking energy: -378.499 Base-Backbone interact. energy: -4.716 local terms energy: -505.371515 where: bonds (distance) C4'-P energy: -115.793 bonds (distance) P-C4' energy: -101.813 flat angles C4'-P-C4' energy: -131.838 flat angles P-C4'-P energy: -71.840 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: 13.548 (S_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: 83 Temperature: 1.350000 Total energy: -1239.173681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.173681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.458744 (E_RNA) where: Base-Base interactions energy: -824.911 where: short stacking energy: -329.345 Base-Backbone interact. energy: 4.487 local terms energy: -427.034852 where: bonds (distance) C4'-P energy: -84.546 bonds (distance) P-C4' energy: -125.388 flat angles C4'-P-C4' energy: -113.604 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2393.814830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.331294 (E_RNA) where: Base-Base interactions energy: -1643.154 where: short stacking energy: -680.804 Base-Backbone interact. energy: -2.414 local terms energy: -759.762627 where: bonds (distance) C4'-P energy: -142.315 bonds (distance) P-C4' energy: -149.576 flat angles C4'-P-C4' energy: -159.748 flat angles P-C4'-P energy: -102.784 tors. eta vs tors. theta energy: -205.339 Dist. restrs. and SS energy: 11.516 (S_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: 84 Temperature: 0.950000 Total energy: -2109.456686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.456686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.883230 (E_RNA) where: Base-Base interactions energy: -1384.481 where: short stacking energy: -626.016 Base-Backbone interact. energy: -1.184 local terms energy: -725.217422 where: bonds (distance) C4'-P energy: -138.773 bonds (distance) P-C4' energy: -140.988 flat angles C4'-P-C4' energy: -164.821 flat angles P-C4'-P energy: -90.381 tors. eta vs tors. theta energy: -190.254 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2123.263746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.263746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.738719 (E_RNA) where: Base-Base interactions energy: -1407.573 where: short stacking energy: -631.246 Base-Backbone interact. energy: -3.183 local terms energy: -719.982576 where: bonds (distance) C4'-P energy: -129.845 bonds (distance) P-C4' energy: -130.056 flat angles C4'-P-C4' energy: -148.857 flat angles P-C4'-P energy: -107.774 tors. eta vs tors. theta energy: -203.451 Dist. restrs. and SS energy: 7.475 (S_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: 84 Temperature: 1.050000 Total energy: -1965.619910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.619910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.836781 (E_RNA) where: Base-Base interactions energy: -1315.349 where: short stacking energy: -552.752 Base-Backbone interact. energy: -0.768 local terms energy: -659.719762 where: bonds (distance) C4'-P energy: -127.565 bonds (distance) P-C4' energy: -126.929 flat angles C4'-P-C4' energy: -145.228 flat angles P-C4'-P energy: -96.249 tors. eta vs tors. theta energy: -163.749 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1804.275110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.275110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.376943 (E_RNA) where: Base-Base interactions energy: -1171.002 where: short stacking energy: -500.759 Base-Backbone interact. energy: 2.478 local terms energy: -643.853139 where: bonds (distance) C4'-P energy: -121.725 bonds (distance) P-C4' energy: -144.239 flat angles C4'-P-C4' energy: -139.979 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -150.907 Dist. restrs. and SS energy: 8.102 (S_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: 84 Temperature: 1.150000 Total energy: -1692.580356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.580356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.992361 (E_RNA) where: Base-Base interactions energy: -1091.965 where: short stacking energy: -492.889 Base-Backbone interact. energy: -3.756 local terms energy: -602.271082 where: bonds (distance) C4'-P energy: -112.375 bonds (distance) P-C4' energy: -125.966 flat angles C4'-P-C4' energy: -141.989 flat angles P-C4'-P energy: -94.845 tors. eta vs tors. theta energy: -127.096 Dist. restrs. and SS energy: 5.412 (S_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: -1523.466249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.466249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.210553 (E_RNA) where: Base-Base interactions energy: -984.629 where: short stacking energy: -408.772 Base-Backbone interact. energy: -1.250 local terms energy: -539.330854 where: bonds (distance) C4'-P energy: -114.042 bonds (distance) P-C4' energy: -123.675 flat angles C4'-P-C4' energy: -125.386 flat angles P-C4'-P energy: -77.282 tors. eta vs tors. theta energy: -98.947 Dist. restrs. and SS energy: 1.744 (S_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: 84 Temperature: 1.250000 Total energy: -1527.007032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.007032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.551696 (E_RNA) where: Base-Base interactions energy: -978.704 where: short stacking energy: -431.037 Base-Backbone interact. energy: -3.669 local terms energy: -551.178321 where: bonds (distance) C4'-P energy: -115.139 bonds (distance) P-C4' energy: -113.274 flat angles C4'-P-C4' energy: -133.438 flat angles P-C4'-P energy: -79.129 tors. eta vs tors. theta energy: -110.198 Dist. restrs. and SS energy: 6.545 (S_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: 84 Temperature: 1.300000 Total energy: -1404.408629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.408629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.702478 (E_RNA) where: Base-Base interactions energy: -902.272 where: short stacking energy: -396.582 Base-Backbone interact. energy: 1.829 local terms energy: -510.260263 where: bonds (distance) C4'-P energy: -108.747 bonds (distance) P-C4' energy: -109.074 flat angles C4'-P-C4' energy: -123.949 flat angles P-C4'-P energy: -66.265 tors. eta vs tors. theta energy: -102.226 Dist. restrs. and SS energy: 6.294 (S_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: 84 Temperature: 1.350000 Total energy: -1272.506703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.506703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.325957 (E_RNA) where: Base-Base interactions energy: -817.461 where: short stacking energy: -329.097 Base-Backbone interact. energy: -2.733 local terms energy: -458.131614 where: bonds (distance) C4'-P energy: -124.634 bonds (distance) P-C4' energy: -104.846 flat angles C4'-P-C4' energy: -109.412 flat angles P-C4'-P energy: -58.462 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2379.631543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.631543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.653546 (E_RNA) where: Base-Base interactions energy: -1609.940 where: short stacking energy: -686.743 Base-Backbone interact. energy: -4.544 local terms energy: -778.170351 where: bonds (distance) C4'-P energy: -152.383 bonds (distance) P-C4' energy: -155.537 flat angles C4'-P-C4' energy: -164.778 flat angles P-C4'-P energy: -90.597 tors. eta vs tors. theta energy: -214.875 Dist. restrs. and SS energy: 13.022 (S_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: 85 Temperature: 0.950000 Total energy: -2129.771900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.771900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.405558 (E_RNA) where: Base-Base interactions energy: -1404.652 where: short stacking energy: -637.446 Base-Backbone interact. energy: -0.988 local terms energy: -726.764960 where: bonds (distance) C4'-P energy: -137.522 bonds (distance) P-C4' energy: -141.704 flat angles C4'-P-C4' energy: -158.420 flat angles P-C4'-P energy: -97.469 tors. eta vs tors. theta energy: -191.650 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2133.148663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.148663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.607260 (E_RNA) where: Base-Base interactions energy: -1441.633 where: short stacking energy: -613.577 Base-Backbone interact. energy: -0.853 local terms energy: -695.121251 where: bonds (distance) C4'-P energy: -141.516 bonds (distance) P-C4' energy: -145.312 flat angles C4'-P-C4' energy: -142.702 flat angles P-C4'-P energy: -97.906 tors. eta vs tors. theta energy: -167.685 Dist. restrs. and SS energy: 4.459 (S_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: 85 Temperature: 1.050000 Total energy: -2006.254186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.254186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.481407 (E_RNA) where: Base-Base interactions energy: -1355.594 where: short stacking energy: -563.673 Base-Backbone interact. energy: -0.857 local terms energy: -659.030832 where: bonds (distance) C4'-P energy: -127.845 bonds (distance) P-C4' energy: -116.049 flat angles C4'-P-C4' energy: -136.098 flat angles P-C4'-P energy: -100.382 tors. eta vs tors. theta energy: -178.657 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1846.791468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.791468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.769367 (E_RNA) where: Base-Base interactions energy: -1248.636 where: short stacking energy: -538.750 Base-Backbone interact. energy: 0.137 local terms energy: -614.270113 where: bonds (distance) C4'-P energy: -120.736 bonds (distance) P-C4' energy: -124.754 flat angles C4'-P-C4' energy: -138.702 flat angles P-C4'-P energy: -84.047 tors. eta vs tors. theta energy: -146.032 Dist. restrs. and SS energy: 15.978 (S_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: 85 Temperature: 1.150000 Total energy: -1726.017589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.017589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.386381 (E_RNA) where: Base-Base interactions energy: -1123.768 where: short stacking energy: -478.962 Base-Backbone interact. energy: -1.646 local terms energy: -608.972182 where: bonds (distance) C4'-P energy: -131.633 bonds (distance) P-C4' energy: -136.689 flat angles C4'-P-C4' energy: -113.408 flat angles P-C4'-P energy: -87.750 tors. eta vs tors. theta energy: -139.492 Dist. restrs. and SS energy: 8.369 (S_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: -1595.247849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.247849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.384997 (E_RNA) where: Base-Base interactions energy: -1046.715 where: short stacking energy: -470.605 Base-Backbone interact. energy: 8.179 local terms energy: -557.849107 where: bonds (distance) C4'-P energy: -107.256 bonds (distance) P-C4' energy: -125.490 flat angles C4'-P-C4' energy: -119.046 flat angles P-C4'-P energy: -82.417 tors. eta vs tors. theta energy: -123.640 Dist. restrs. and SS energy: 1.137 (S_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: 85 Temperature: 1.250000 Total energy: -1456.244226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.244226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.805070 (E_RNA) where: Base-Base interactions energy: -933.930 where: short stacking energy: -440.473 Base-Backbone interact. energy: -0.831 local terms energy: -528.043920 where: bonds (distance) C4'-P energy: -101.667 bonds (distance) P-C4' energy: -106.061 flat angles C4'-P-C4' energy: -133.294 flat angles P-C4'-P energy: -76.730 tors. eta vs tors. theta energy: -110.292 Dist. restrs. and SS energy: 6.561 (S_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: 85 Temperature: 1.300000 Total energy: -1393.618799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.618799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.699362 (E_RNA) where: Base-Base interactions energy: -913.578 where: short stacking energy: -382.529 Base-Backbone interact. energy: 1.565 local terms energy: -498.686634 where: bonds (distance) C4'-P energy: -113.864 bonds (distance) P-C4' energy: -102.747 flat angles C4'-P-C4' energy: -136.970 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: 17.081 (S_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: 85 Temperature: 1.350000 Total energy: -1296.242073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.242073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.130749 (E_RNA) where: Base-Base interactions energy: -832.332 where: short stacking energy: -347.948 Base-Backbone interact. energy: -2.782 local terms energy: -465.016452 where: bonds (distance) C4'-P energy: -102.996 bonds (distance) P-C4' energy: -109.952 flat angles C4'-P-C4' energy: -117.829 flat angles P-C4'-P energy: -72.937 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2358.271883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.271883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.537694 (E_RNA) where: Base-Base interactions energy: -1603.674 where: short stacking energy: -675.162 Base-Backbone interact. energy: 0.331 local terms energy: -765.194134 where: bonds (distance) C4'-P energy: -138.694 bonds (distance) P-C4' energy: -156.778 flat angles C4'-P-C4' energy: -151.824 flat angles P-C4'-P energy: -107.402 tors. eta vs tors. theta energy: -210.496 Dist. restrs. and SS energy: 10.266 (S_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: 86 Temperature: 0.950000 Total energy: -2158.486188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.486188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.479536 (E_RNA) where: Base-Base interactions energy: -1437.873 where: short stacking energy: -661.573 Base-Backbone interact. energy: -0.791 local terms energy: -722.815134 where: bonds (distance) C4'-P energy: -129.369 bonds (distance) P-C4' energy: -133.366 flat angles C4'-P-C4' energy: -157.205 flat angles P-C4'-P energy: -100.238 tors. eta vs tors. theta energy: -202.637 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2120.575758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.575758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.996267 (E_RNA) where: Base-Base interactions energy: -1424.025 where: short stacking energy: -620.898 Base-Backbone interact. energy: -0.430 local terms energy: -704.541291 where: bonds (distance) C4'-P energy: -139.882 bonds (distance) P-C4' energy: -128.472 flat angles C4'-P-C4' energy: -149.748 flat angles P-C4'-P energy: -99.928 tors. eta vs tors. theta energy: -186.511 Dist. restrs. and SS energy: 8.421 (S_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: -2006.447040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.447040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.173380 (E_RNA) where: Base-Base interactions energy: -1338.119 where: short stacking energy: -587.924 Base-Backbone interact. energy: 6.712 local terms energy: -691.766354 where: bonds (distance) C4'-P energy: -125.208 bonds (distance) P-C4' energy: -144.750 flat angles C4'-P-C4' energy: -161.870 flat angles P-C4'-P energy: -98.533 tors. eta vs tors. theta energy: -161.405 Dist. restrs. and SS energy: 16.726 (S_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: 86 Temperature: 1.100000 Total energy: -1829.822956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.822956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.616355 (E_RNA) where: Base-Base interactions energy: -1215.639 where: short stacking energy: -523.709 Base-Backbone interact. energy: -3.535 local terms energy: -623.442025 where: bonds (distance) C4'-P energy: -119.646 bonds (distance) P-C4' energy: -135.232 flat angles C4'-P-C4' energy: -135.106 flat angles P-C4'-P energy: -73.345 tors. eta vs tors. theta energy: -160.113 Dist. restrs. and SS energy: 12.793 (S_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: 86 Temperature: 1.150000 Total energy: -1647.493191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.493191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.698388 (E_RNA) where: Base-Base interactions energy: -1083.522 where: short stacking energy: -474.579 Base-Backbone interact. energy: 3.307 local terms energy: -572.483469 where: bonds (distance) C4'-P energy: -118.356 bonds (distance) P-C4' energy: -112.208 flat angles C4'-P-C4' energy: -142.465 flat angles P-C4'-P energy: -85.436 tors. eta vs tors. theta energy: -114.018 Dist. restrs. and SS energy: 5.205 (S_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: -1617.729672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.729672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.815345 (E_RNA) where: Base-Base interactions energy: -1053.537 where: short stacking energy: -468.119 Base-Backbone interact. energy: -3.914 local terms energy: -563.364939 where: bonds (distance) C4'-P energy: -115.089 bonds (distance) P-C4' energy: -132.132 flat angles C4'-P-C4' energy: -116.304 flat angles P-C4'-P energy: -76.630 tors. eta vs tors. theta energy: -123.210 Dist. restrs. and SS energy: 3.086 (S_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: 86 Temperature: 1.250000 Total energy: -1471.760714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.760714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.248453 (E_RNA) where: Base-Base interactions energy: -951.269 where: short stacking energy: -430.687 Base-Backbone interact. energy: -1.639 local terms energy: -526.340800 where: bonds (distance) C4'-P energy: -107.192 bonds (distance) P-C4' energy: -114.139 flat angles C4'-P-C4' energy: -118.954 flat angles P-C4'-P energy: -71.914 tors. eta vs tors. theta energy: -114.142 Dist. restrs. and SS energy: 7.488 (S_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: 86 Temperature: 1.300000 Total energy: -1376.715077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.715077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.845788 (E_RNA) where: Base-Base interactions energy: -909.407 where: short stacking energy: -367.470 Base-Backbone interact. energy: -2.297 local terms energy: -479.142592 where: bonds (distance) C4'-P energy: -103.113 bonds (distance) P-C4' energy: -112.602 flat angles C4'-P-C4' energy: -115.230 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -94.901 Dist. restrs. and SS energy: 14.131 (S_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: 86 Temperature: 1.350000 Total energy: -1307.496684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.496684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.601473 (E_RNA) where: Base-Base interactions energy: -848.786 where: short stacking energy: -349.695 Base-Backbone interact. energy: -3.759 local terms energy: -462.056630 where: bonds (distance) C4'-P energy: -113.416 bonds (distance) P-C4' energy: -106.598 flat angles C4'-P-C4' energy: -102.528 flat angles P-C4'-P energy: -69.861 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2388.124328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.124328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.219243 (E_RNA) where: Base-Base interactions energy: -1671.889 where: short stacking energy: -686.237 Base-Backbone interact. energy: -1.558 local terms energy: -723.772226 where: bonds (distance) C4'-P energy: -123.963 bonds (distance) P-C4' energy: -137.061 flat angles C4'-P-C4' energy: -154.320 flat angles P-C4'-P energy: -106.482 tors. eta vs tors. theta energy: -201.947 Dist. restrs. and SS energy: 9.095 (S_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: 87 Temperature: 0.950000 Total energy: -2230.610028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.610028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.554891 (E_RNA) where: Base-Base interactions energy: -1507.497 where: short stacking energy: -635.347 Base-Backbone interact. energy: -4.689 local terms energy: -723.369353 where: bonds (distance) C4'-P energy: -145.319 bonds (distance) P-C4' energy: -130.561 flat angles C4'-P-C4' energy: -154.396 flat angles P-C4'-P energy: -97.856 tors. eta vs tors. theta energy: -195.238 Dist. restrs. and SS energy: 4.945 (S_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: 87 Temperature: 1.000000 Total energy: -2037.033103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.033103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.546587 (E_RNA) where: Base-Base interactions energy: -1350.816 where: short stacking energy: -612.668 Base-Backbone interact. energy: -2.807 local terms energy: -684.924016 where: bonds (distance) C4'-P energy: -143.537 bonds (distance) P-C4' energy: -128.318 flat angles C4'-P-C4' energy: -136.469 flat angles P-C4'-P energy: -100.812 tors. eta vs tors. theta energy: -175.787 Dist. restrs. and SS energy: 1.513 (S_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: 87 Temperature: 1.050000 Total energy: -2003.341141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.341141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.798667 (E_RNA) where: Base-Base interactions energy: -1369.376 where: short stacking energy: -581.648 Base-Backbone interact. energy: -3.878 local terms energy: -641.544364 where: bonds (distance) C4'-P energy: -123.051 bonds (distance) P-C4' energy: -128.128 flat angles C4'-P-C4' energy: -149.286 flat angles P-C4'-P energy: -74.056 tors. eta vs tors. theta energy: -167.024 Dist. restrs. and SS energy: 11.458 (S_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: 87 Temperature: 1.100000 Total energy: -1876.203886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.203886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.728384 (E_RNA) where: Base-Base interactions energy: -1246.613 where: short stacking energy: -511.010 Base-Backbone interact. energy: -0.271 local terms energy: -641.843874 where: bonds (distance) C4'-P energy: -130.593 bonds (distance) P-C4' energy: -132.398 flat angles C4'-P-C4' energy: -136.015 flat angles P-C4'-P energy: -88.513 tors. eta vs tors. theta energy: -154.325 Dist. restrs. and SS energy: 12.524 (S_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: 87 Temperature: 1.150000 Total energy: -1722.005472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.005472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.442944 (E_RNA) where: Base-Base interactions energy: -1134.804 where: short stacking energy: -486.364 Base-Backbone interact. energy: -4.660 local terms energy: -585.978724 where: bonds (distance) C4'-P energy: -121.215 bonds (distance) P-C4' energy: -105.733 flat angles C4'-P-C4' energy: -139.603 flat angles P-C4'-P energy: -84.749 tors. eta vs tors. theta energy: -134.679 Dist. restrs. and SS energy: 3.437 (S_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: -1559.702222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.702222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.650390 (E_RNA) where: Base-Base interactions energy: -1017.971 where: short stacking energy: -439.194 Base-Backbone interact. energy: 3.470 local terms energy: -547.149357 where: bonds (distance) C4'-P energy: -121.073 bonds (distance) P-C4' energy: -103.719 flat angles C4'-P-C4' energy: -118.132 flat angles P-C4'-P energy: -92.585 tors. eta vs tors. theta energy: -111.640 Dist. restrs. and SS energy: 1.948 (S_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: 87 Temperature: 1.250000 Total energy: -1477.470951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.470951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.544538 (E_RNA) where: Base-Base interactions energy: -937.734 where: short stacking energy: -411.580 Base-Backbone interact. energy: -3.172 local terms energy: -541.638905 where: bonds (distance) C4'-P energy: -119.471 bonds (distance) P-C4' energy: -119.052 flat angles C4'-P-C4' energy: -135.166 flat angles P-C4'-P energy: -73.573 tors. eta vs tors. theta energy: -94.377 Dist. restrs. and SS energy: 5.074 (S_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: 87 Temperature: 1.300000 Total energy: -1347.920895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.920895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.491506 (E_RNA) where: Base-Base interactions energy: -887.463 where: short stacking energy: -365.198 Base-Backbone interact. energy: 0.905 local terms energy: -473.933410 where: bonds (distance) C4'-P energy: -100.397 bonds (distance) P-C4' energy: -126.099 flat angles C4'-P-C4' energy: -98.857 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 12.571 (S_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: 87 Temperature: 1.350000 Total energy: -1294.261519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.261519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.222977 (E_RNA) where: Base-Base interactions energy: -851.528 where: short stacking energy: -349.546 Base-Backbone interact. energy: 0.679 local terms energy: -451.374899 where: bonds (distance) C4'-P energy: -115.345 bonds (distance) P-C4' energy: -113.829 flat angles C4'-P-C4' energy: -100.689 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -76.253 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2393.686107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.686107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.578324 (E_RNA) where: Base-Base interactions energy: -1666.748 where: short stacking energy: -687.196 Base-Backbone interact. energy: 0.264 local terms energy: -737.094715 where: bonds (distance) C4'-P energy: -131.559 bonds (distance) P-C4' energy: -144.601 flat angles C4'-P-C4' energy: -154.128 flat angles P-C4'-P energy: -101.398 tors. eta vs tors. theta energy: -205.408 Dist. restrs. and SS energy: 9.892 (S_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: 88 Temperature: 0.950000 Total energy: -2228.126376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.126376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.792588 (E_RNA) where: Base-Base interactions energy: -1497.632 where: short stacking energy: -644.291 Base-Backbone interact. energy: -2.560 local terms energy: -736.600742 where: bonds (distance) C4'-P energy: -140.649 bonds (distance) P-C4' energy: -133.843 flat angles C4'-P-C4' energy: -164.316 flat angles P-C4'-P energy: -106.541 tors. eta vs tors. theta energy: -191.251 Dist. restrs. and SS energy: 8.666 (S_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: 88 Temperature: 1.000000 Total energy: -2062.601453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.601453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.437461 (E_RNA) where: Base-Base interactions energy: -1407.225 where: short stacking energy: -590.233 Base-Backbone interact. energy: -1.524 local terms energy: -667.688478 where: bonds (distance) C4'-P energy: -127.379 bonds (distance) P-C4' energy: -129.228 flat angles C4'-P-C4' energy: -145.535 flat angles P-C4'-P energy: -87.506 tors. eta vs tors. theta energy: -178.041 Dist. restrs. and SS energy: 13.836 (S_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: 88 Temperature: 1.050000 Total energy: -1983.022055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.022055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.768724 (E_RNA) where: Base-Base interactions energy: -1300.792 where: short stacking energy: -576.884 Base-Backbone interact. energy: -0.955 local terms energy: -684.021787 where: bonds (distance) C4'-P energy: -131.992 bonds (distance) P-C4' energy: -136.072 flat angles C4'-P-C4' energy: -146.300 flat angles P-C4'-P energy: -95.012 tors. eta vs tors. theta energy: -174.646 Dist. restrs. and SS energy: 2.747 (S_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: 88 Temperature: 1.100000 Total energy: -1921.714942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.714942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.870409 (E_RNA) where: Base-Base interactions energy: -1271.230 where: short stacking energy: -556.741 Base-Backbone interact. energy: -2.405 local terms energy: -659.235246 where: bonds (distance) C4'-P energy: -122.780 bonds (distance) P-C4' energy: -120.676 flat angles C4'-P-C4' energy: -141.778 flat angles P-C4'-P energy: -107.158 tors. eta vs tors. theta energy: -166.843 Dist. restrs. and SS energy: 11.155 (S_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: 88 Temperature: 1.150000 Total energy: -1673.402874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.402874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.186001 (E_RNA) where: Base-Base interactions energy: -1092.522 where: short stacking energy: -482.760 Base-Backbone interact. energy: -2.636 local terms energy: -582.027813 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -124.051 flat angles C4'-P-C4' energy: -122.737 flat angles P-C4'-P energy: -75.733 tors. eta vs tors. theta energy: -136.018 Dist. restrs. and SS energy: 3.783 (S_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: 88 Temperature: 1.200000 Total energy: -1612.480764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.480764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.283189 (E_RNA) where: Base-Base interactions energy: -1023.291 where: short stacking energy: -458.117 Base-Backbone interact. energy: -0.659 local terms energy: -590.333897 where: bonds (distance) C4'-P energy: -123.198 bonds (distance) P-C4' energy: -131.700 flat angles C4'-P-C4' energy: -119.641 flat angles P-C4'-P energy: -83.503 tors. eta vs tors. theta energy: -132.292 Dist. restrs. and SS energy: 1.802 (S_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: -1544.528597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.528597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.248081 (E_RNA) where: Base-Base interactions energy: -996.566 where: short stacking energy: -449.878 Base-Backbone interact. energy: 0.110 local terms energy: -550.792763 where: bonds (distance) C4'-P energy: -115.000 bonds (distance) P-C4' energy: -119.063 flat angles C4'-P-C4' energy: -127.173 flat angles P-C4'-P energy: -76.143 tors. eta vs tors. theta energy: -113.413 Dist. restrs. and SS energy: 2.719 (S_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: 88 Temperature: 1.300000 Total energy: -1437.523368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.523368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.715647 (E_RNA) where: Base-Base interactions energy: -902.310 where: short stacking energy: -379.988 Base-Backbone interact. energy: 2.075 local terms energy: -549.480449 where: bonds (distance) C4'-P energy: -113.394 bonds (distance) P-C4' energy: -125.222 flat angles C4'-P-C4' energy: -143.167 flat angles P-C4'-P energy: -81.475 tors. eta vs tors. theta energy: -86.222 Dist. restrs. and SS energy: 12.192 (S_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: -1327.216800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.216800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.126494 (E_RNA) where: Base-Base interactions energy: -879.451 where: short stacking energy: -361.449 Base-Backbone interact. energy: 0.353 local terms energy: -463.028712 where: bonds (distance) C4'-P energy: -99.104 bonds (distance) P-C4' energy: -114.094 flat angles C4'-P-C4' energy: -100.345 flat angles P-C4'-P energy: -63.468 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: 14.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2379.680288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.680288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.463527 (E_RNA) where: Base-Base interactions energy: -1625.319 where: short stacking energy: -690.576 Base-Backbone interact. energy: 0.130 local terms energy: -765.274231 where: bonds (distance) C4'-P energy: -134.450 bonds (distance) P-C4' energy: -146.257 flat angles C4'-P-C4' energy: -168.209 flat angles P-C4'-P energy: -101.962 tors. eta vs tors. theta energy: -214.396 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2217.795121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.795121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.606678 (E_RNA) where: Base-Base interactions energy: -1488.276 where: short stacking energy: -661.309 Base-Backbone interact. energy: -2.840 local terms energy: -731.490520 where: bonds (distance) C4'-P energy: -140.257 bonds (distance) P-C4' energy: -136.058 flat angles C4'-P-C4' energy: -158.784 flat angles P-C4'-P energy: -92.745 tors. eta vs tors. theta energy: -203.647 Dist. restrs. and SS energy: 4.812 (S_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: 89 Temperature: 1.000000 Total energy: -2074.209749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.209749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.326686 (E_RNA) where: Base-Base interactions energy: -1401.809 where: short stacking energy: -601.171 Base-Backbone interact. energy: -6.398 local terms energy: -679.119899 where: bonds (distance) C4'-P energy: -125.109 bonds (distance) P-C4' energy: -130.626 flat angles C4'-P-C4' energy: -140.537 flat angles P-C4'-P energy: -103.381 tors. eta vs tors. theta energy: -179.467 Dist. restrs. and SS energy: 13.117 (S_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: 89 Temperature: 1.050000 Total energy: -1983.553495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.553495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.190116 (E_RNA) where: Base-Base interactions energy: -1312.821 where: short stacking energy: -560.304 Base-Backbone interact. energy: -4.512 local terms energy: -670.857317 where: bonds (distance) C4'-P energy: -116.426 bonds (distance) P-C4' energy: -154.519 flat angles C4'-P-C4' energy: -148.510 flat angles P-C4'-P energy: -82.826 tors. eta vs tors. theta energy: -168.576 Dist. restrs. and SS energy: 4.637 (S_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: 89 Temperature: 1.100000 Total energy: -1891.414175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.414175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.320719 (E_RNA) where: Base-Base interactions energy: -1290.474 where: short stacking energy: -529.601 Base-Backbone interact. energy: 4.723 local terms energy: -618.570351 where: bonds (distance) C4'-P energy: -127.416 bonds (distance) P-C4' energy: -122.171 flat angles C4'-P-C4' energy: -129.415 flat angles P-C4'-P energy: -92.117 tors. eta vs tors. theta energy: -147.451 Dist. restrs. and SS energy: 12.907 (S_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: 89 Temperature: 1.150000 Total energy: -1710.397125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.397125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.458770 (E_RNA) where: Base-Base interactions energy: -1129.955 where: short stacking energy: -475.830 Base-Backbone interact. energy: -0.899 local terms energy: -581.604663 where: bonds (distance) C4'-P energy: -119.995 bonds (distance) P-C4' energy: -134.914 flat angles C4'-P-C4' energy: -128.507 flat angles P-C4'-P energy: -78.510 tors. eta vs tors. theta energy: -119.678 Dist. restrs. and SS energy: 2.062 (S_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: 89 Temperature: 1.200000 Total energy: -1589.267445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.267445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.853450 (E_RNA) where: Base-Base interactions energy: -1048.692 where: short stacking energy: -478.619 Base-Backbone interact. energy: 2.530 local terms energy: -544.690748 where: bonds (distance) C4'-P energy: -100.759 bonds (distance) P-C4' energy: -110.288 flat angles C4'-P-C4' energy: -131.428 flat angles P-C4'-P energy: -72.442 tors. eta vs tors. theta energy: -129.773 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1547.363161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.363161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.675952 (E_RNA) where: Base-Base interactions energy: -1013.735 where: short stacking energy: -432.746 Base-Backbone interact. energy: -2.457 local terms energy: -535.484014 where: bonds (distance) C4'-P energy: -111.943 bonds (distance) P-C4' energy: -111.073 flat angles C4'-P-C4' energy: -111.968 flat angles P-C4'-P energy: -79.565 tors. eta vs tors. theta energy: -120.936 Dist. restrs. and SS energy: 4.313 (S_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: -1412.288683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.288683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.010623 (E_RNA) where: Base-Base interactions energy: -929.432 where: short stacking energy: -402.357 Base-Backbone interact. energy: -4.200 local terms energy: -480.379065 where: bonds (distance) C4'-P energy: -99.345 bonds (distance) P-C4' energy: -101.670 flat angles C4'-P-C4' energy: -105.739 flat angles P-C4'-P energy: -83.528 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: 1.722 (S_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: -1284.826021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.826021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.086747 (E_RNA) where: Base-Base interactions energy: -824.990 where: short stacking energy: -359.188 Base-Backbone interact. energy: 5.152 local terms energy: -484.248464 where: bonds (distance) C4'-P energy: -90.039 bonds (distance) P-C4' energy: -125.951 flat angles C4'-P-C4' energy: -96.207 flat angles P-C4'-P energy: -73.712 tors. eta vs tors. theta energy: -98.341 Dist. restrs. and SS energy: 19.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2386.206895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.206895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.502795 (E_RNA) where: Base-Base interactions energy: -1643.252 where: short stacking energy: -688.502 Base-Backbone interact. energy: -3.067 local terms energy: -751.184007 where: bonds (distance) C4'-P energy: -139.433 bonds (distance) P-C4' energy: -141.234 flat angles C4'-P-C4' energy: -161.547 flat angles P-C4'-P energy: -100.853 tors. eta vs tors. theta energy: -208.117 Dist. restrs. and SS energy: 11.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2198.831410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.831410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.104487 (E_RNA) where: Base-Base interactions energy: -1460.398 where: short stacking energy: -658.387 Base-Backbone interact. energy: -2.021 local terms energy: -743.685229 where: bonds (distance) C4'-P energy: -132.382 bonds (distance) P-C4' energy: -153.895 flat angles C4'-P-C4' energy: -145.417 flat angles P-C4'-P energy: -111.564 tors. eta vs tors. theta energy: -200.427 Dist. restrs. and SS energy: 7.273 (S_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: 90 Temperature: 1.000000 Total energy: -2080.559779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.559779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.546354 (E_RNA) where: Base-Base interactions energy: -1423.769 where: short stacking energy: -617.772 Base-Backbone interact. energy: -2.706 local terms energy: -665.071287 where: bonds (distance) C4'-P energy: -113.052 bonds (distance) P-C4' energy: -133.146 flat angles C4'-P-C4' energy: -145.923 flat angles P-C4'-P energy: -100.363 tors. eta vs tors. theta energy: -172.588 Dist. restrs. and SS energy: 10.987 (S_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: 90 Temperature: 1.050000 Total energy: -2000.712820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.712820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.870464 (E_RNA) where: Base-Base interactions energy: -1342.527 where: short stacking energy: -610.695 Base-Backbone interact. energy: 1.125 local terms energy: -661.468066 where: bonds (distance) C4'-P energy: -126.461 bonds (distance) P-C4' energy: -112.446 flat angles C4'-P-C4' energy: -148.560 flat angles P-C4'-P energy: -100.967 tors. eta vs tors. theta energy: -173.034 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1894.411255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.411255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.942654 (E_RNA) where: Base-Base interactions energy: -1261.548 where: short stacking energy: -576.270 Base-Backbone interact. energy: -2.493 local terms energy: -638.901665 where: bonds (distance) C4'-P energy: -124.976 bonds (distance) P-C4' energy: -105.270 flat angles C4'-P-C4' energy: -135.468 flat angles P-C4'-P energy: -98.743 tors. eta vs tors. theta energy: -174.446 Dist. restrs. and SS energy: 8.531 (S_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: 90 Temperature: 1.150000 Total energy: -1723.022285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.022285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.812173 (E_RNA) where: Base-Base interactions energy: -1121.306 where: short stacking energy: -502.119 Base-Backbone interact. energy: 0.975 local terms energy: -604.481228 where: bonds (distance) C4'-P energy: -131.724 bonds (distance) P-C4' energy: -129.389 flat angles C4'-P-C4' energy: -145.077 flat angles P-C4'-P energy: -66.173 tors. eta vs tors. theta energy: -132.119 Dist. restrs. and SS energy: 1.790 (S_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: 90 Temperature: 1.200000 Total energy: -1592.582380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.582380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.734009 (E_RNA) where: Base-Base interactions energy: -1035.518 where: short stacking energy: -451.837 Base-Backbone interact. energy: 2.124 local terms energy: -564.340008 where: bonds (distance) C4'-P energy: -120.251 bonds (distance) P-C4' energy: -124.578 flat angles C4'-P-C4' energy: -133.000 flat angles P-C4'-P energy: -68.083 tors. eta vs tors. theta energy: -118.429 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1555.527829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.527829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.489453 (E_RNA) where: Base-Base interactions energy: -1002.894 where: short stacking energy: -447.555 Base-Backbone interact. energy: -1.332 local terms energy: -559.262808 where: bonds (distance) C4'-P energy: -109.682 bonds (distance) P-C4' energy: -129.925 flat angles C4'-P-C4' energy: -121.602 flat angles P-C4'-P energy: -77.980 tors. eta vs tors. theta energy: -120.074 Dist. restrs. and SS energy: 7.962 (S_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: -1409.445455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.445455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.226350 (E_RNA) where: Base-Base interactions energy: -907.531 where: short stacking energy: -382.218 Base-Backbone interact. energy: -2.686 local terms energy: -503.009239 where: bonds (distance) C4'-P energy: -129.321 bonds (distance) P-C4' energy: -89.108 flat angles C4'-P-C4' energy: -115.724 flat angles P-C4'-P energy: -77.559 tors. eta vs tors. theta energy: -91.296 Dist. restrs. and SS energy: 3.781 (S_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: -1305.746681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.746681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.737128 (E_RNA) where: Base-Base interactions energy: -845.421 where: short stacking energy: -365.798 Base-Backbone interact. energy: -1.353 local terms energy: -473.963099 where: bonds (distance) C4'-P energy: -108.107 bonds (distance) P-C4' energy: -111.679 flat angles C4'-P-C4' energy: -114.553 flat angles P-C4'-P energy: -59.452 tors. eta vs tors. theta energy: -80.173 Dist. restrs. and SS energy: 14.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2391.531844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.531844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.779446 (E_RNA) where: Base-Base interactions energy: -1638.927 where: short stacking energy: -661.068 Base-Backbone interact. energy: -5.628 local terms energy: -756.224493 where: bonds (distance) C4'-P energy: -137.538 bonds (distance) P-C4' energy: -148.872 flat angles C4'-P-C4' energy: -155.070 flat angles P-C4'-P energy: -110.197 tors. eta vs tors. theta energy: -204.547 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2185.884408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.884408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.875609 (E_RNA) where: Base-Base interactions energy: -1478.471 where: short stacking energy: -643.695 Base-Backbone interact. energy: -2.660 local terms energy: -709.744281 where: bonds (distance) C4'-P energy: -127.257 bonds (distance) P-C4' energy: -125.351 flat angles C4'-P-C4' energy: -161.525 flat angles P-C4'-P energy: -106.099 tors. eta vs tors. theta energy: -189.512 Dist. restrs. and SS energy: 4.991 (S_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: 91 Temperature: 1.000000 Total energy: -2055.769068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.769068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.585810 (E_RNA) where: Base-Base interactions energy: -1389.521 where: short stacking energy: -576.757 Base-Backbone interact. energy: -3.555 local terms energy: -670.510446 where: bonds (distance) C4'-P energy: -134.510 bonds (distance) P-C4' energy: -127.403 flat angles C4'-P-C4' energy: -153.458 flat angles P-C4'-P energy: -77.017 tors. eta vs tors. theta energy: -178.122 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1962.265240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.265240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.962868 (E_RNA) where: Base-Base interactions energy: -1308.178 where: short stacking energy: -568.986 Base-Backbone interact. energy: -4.314 local terms energy: -664.471825 where: bonds (distance) C4'-P energy: -119.143 bonds (distance) P-C4' energy: -134.348 flat angles C4'-P-C4' energy: -134.005 flat angles P-C4'-P energy: -102.128 tors. eta vs tors. theta energy: -174.848 Dist. restrs. and SS energy: 14.698 (S_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: 91 Temperature: 1.100000 Total energy: -1914.563148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.563148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.890591 (E_RNA) where: Base-Base interactions energy: -1269.172 where: short stacking energy: -573.078 Base-Backbone interact. energy: 1.219 local terms energy: -653.936830 where: bonds (distance) C4'-P energy: -130.476 bonds (distance) P-C4' energy: -130.534 flat angles C4'-P-C4' energy: -140.702 flat angles P-C4'-P energy: -83.989 tors. eta vs tors. theta energy: -168.236 Dist. restrs. and SS energy: 7.327 (S_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: 91 Temperature: 1.150000 Total energy: -1673.329077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.329077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.302153 (E_RNA) where: Base-Base interactions energy: -1090.506 where: short stacking energy: -461.698 Base-Backbone interact. energy: -3.928 local terms energy: -581.868122 where: bonds (distance) C4'-P energy: -121.614 bonds (distance) P-C4' energy: -130.598 flat angles C4'-P-C4' energy: -126.120 flat angles P-C4'-P energy: -77.288 tors. eta vs tors. theta energy: -126.249 Dist. restrs. and SS energy: 2.973 (S_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: 91 Temperature: 1.200000 Total energy: -1590.047442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.047442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.560333 (E_RNA) where: Base-Base interactions energy: -1035.193 where: short stacking energy: -453.340 Base-Backbone interact. energy: 5.399 local terms energy: -561.765709 where: bonds (distance) C4'-P energy: -119.330 bonds (distance) P-C4' energy: -108.090 flat angles C4'-P-C4' energy: -138.512 flat angles P-C4'-P energy: -76.014 tors. eta vs tors. theta energy: -119.819 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1628.868515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.868515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.157379 (E_RNA) where: Base-Base interactions energy: -1106.243 where: short stacking energy: -452.150 Base-Backbone interact. energy: -0.704 local terms energy: -529.209946 where: bonds (distance) C4'-P energy: -97.778 bonds (distance) P-C4' energy: -115.452 flat angles C4'-P-C4' energy: -112.704 flat angles P-C4'-P energy: -74.121 tors. eta vs tors. theta energy: -129.156 Dist. restrs. and SS energy: 7.289 (S_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: -1382.044385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.044385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.882128 (E_RNA) where: Base-Base interactions energy: -883.657 where: short stacking energy: -389.625 Base-Backbone interact. energy: -1.474 local terms energy: -501.750867 where: bonds (distance) C4'-P energy: -109.854 bonds (distance) P-C4' energy: -111.391 flat angles C4'-P-C4' energy: -114.128 flat angles P-C4'-P energy: -63.373 tors. eta vs tors. theta energy: -103.005 Dist. restrs. and SS energy: 4.838 (S_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: -1337.754634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.754634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.724410 (E_RNA) where: Base-Base interactions energy: -862.203 where: short stacking energy: -380.804 Base-Backbone interact. energy: 5.263 local terms energy: -494.783732 where: bonds (distance) C4'-P energy: -118.924 bonds (distance) P-C4' energy: -111.057 flat angles C4'-P-C4' energy: -109.915 flat angles P-C4'-P energy: -68.803 tors. eta vs tors. theta energy: -86.084 Dist. restrs. and SS energy: 13.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2364.758006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.758006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.807405 (E_RNA) where: Base-Base interactions energy: -1611.255 where: short stacking energy: -678.276 Base-Backbone interact. energy: 0.207 local terms energy: -762.758916 where: bonds (distance) C4'-P energy: -139.006 bonds (distance) P-C4' energy: -131.400 flat angles C4'-P-C4' energy: -174.613 flat angles P-C4'-P energy: -110.066 tors. eta vs tors. theta energy: -207.673 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2178.475924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.475924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.828963 (E_RNA) where: Base-Base interactions energy: -1459.885 where: short stacking energy: -634.446 Base-Backbone interact. energy: -0.874 local terms energy: -723.069954 where: bonds (distance) C4'-P energy: -128.079 bonds (distance) P-C4' energy: -149.319 flat angles C4'-P-C4' energy: -144.721 flat angles P-C4'-P energy: -100.285 tors. eta vs tors. theta energy: -200.666 Dist. restrs. and SS energy: 5.353 (S_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: -2043.151858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.151858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.138402 (E_RNA) where: Base-Base interactions energy: -1356.157 where: short stacking energy: -550.107 Base-Backbone interact. energy: -2.935 local terms energy: -696.046251 where: bonds (distance) C4'-P energy: -134.413 bonds (distance) P-C4' energy: -131.097 flat angles C4'-P-C4' energy: -153.769 flat angles P-C4'-P energy: -100.834 tors. eta vs tors. theta energy: -175.932 Dist. restrs. and SS energy: 11.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1971.721083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.721083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.103610 (E_RNA) where: Base-Base interactions energy: -1319.820 where: short stacking energy: -566.716 Base-Backbone interact. energy: -2.104 local terms energy: -660.179608 where: bonds (distance) C4'-P energy: -130.158 bonds (distance) P-C4' energy: -125.687 flat angles C4'-P-C4' energy: -142.184 flat angles P-C4'-P energy: -99.298 tors. eta vs tors. theta energy: -162.852 Dist. restrs. and SS energy: 10.383 (S_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: 92 Temperature: 1.100000 Total energy: -1914.603671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.603671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.827837 (E_RNA) where: Base-Base interactions energy: -1267.083 where: short stacking energy: -531.610 Base-Backbone interact. energy: -1.943 local terms energy: -650.801960 where: bonds (distance) C4'-P energy: -111.541 bonds (distance) P-C4' energy: -127.563 flat angles C4'-P-C4' energy: -148.171 flat angles P-C4'-P energy: -88.732 tors. eta vs tors. theta energy: -174.795 Dist. restrs. and SS energy: 5.224 (S_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: 92 Temperature: 1.150000 Total energy: -1673.737558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.737558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.531201 (E_RNA) where: Base-Base interactions energy: -1101.664 where: short stacking energy: -482.518 Base-Backbone interact. energy: -4.359 local terms energy: -569.508349 where: bonds (distance) C4'-P energy: -115.823 bonds (distance) P-C4' energy: -111.189 flat angles C4'-P-C4' energy: -130.852 flat angles P-C4'-P energy: -96.424 tors. eta vs tors. theta energy: -115.220 Dist. restrs. and SS energy: 1.794 (S_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: 92 Temperature: 1.200000 Total energy: -1599.063577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.063577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.346944 (E_RNA) where: Base-Base interactions energy: -1063.659 where: short stacking energy: -455.212 Base-Backbone interact. energy: -0.390 local terms energy: -546.297936 where: bonds (distance) C4'-P energy: -104.017 bonds (distance) P-C4' energy: -120.822 flat angles C4'-P-C4' energy: -117.665 flat angles P-C4'-P energy: -85.957 tors. eta vs tors. theta energy: -117.837 Dist. restrs. and SS energy: 11.283 (S_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: 92 Temperature: 1.250000 Total energy: -1484.950404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.950404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.336245 (E_RNA) where: Base-Base interactions energy: -1001.353 where: short stacking energy: -426.472 Base-Backbone interact. energy: -1.044 local terms energy: -485.939689 where: bonds (distance) C4'-P energy: -110.716 bonds (distance) P-C4' energy: -95.119 flat angles C4'-P-C4' energy: -98.845 flat angles P-C4'-P energy: -59.629 tors. eta vs tors. theta energy: -121.631 Dist. restrs. and SS energy: 3.386 (S_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: 92 Temperature: 1.300000 Total energy: -1382.909799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.909799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.550856 (E_RNA) where: Base-Base interactions energy: -861.561 where: short stacking energy: -366.928 Base-Backbone interact. energy: -2.295 local terms energy: -529.695259 where: bonds (distance) C4'-P energy: -124.924 bonds (distance) P-C4' energy: -124.846 flat angles C4'-P-C4' energy: -122.465 flat angles P-C4'-P energy: -83.504 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: 10.641 (S_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: 92 Temperature: 1.350000 Total energy: -1335.748705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.748705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.297964 (E_RNA) where: Base-Base interactions energy: -889.425 where: short stacking energy: -393.689 Base-Backbone interact. energy: -1.045 local terms energy: -451.827591 where: bonds (distance) C4'-P energy: -91.517 bonds (distance) P-C4' energy: -89.533 flat angles C4'-P-C4' energy: -116.947 flat angles P-C4'-P energy: -72.710 tors. eta vs tors. theta energy: -81.120 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2407.823194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.823194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.300456 (E_RNA) where: Base-Base interactions energy: -1676.302 where: short stacking energy: -706.394 Base-Backbone interact. energy: -2.049 local terms energy: -740.949045 where: bonds (distance) C4'-P energy: -130.187 bonds (distance) P-C4' energy: -142.787 flat angles C4'-P-C4' energy: -156.226 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -212.506 Dist. restrs. and SS energy: 11.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2175.498446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.498446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.580191 (E_RNA) where: Base-Base interactions energy: -1476.065 where: short stacking energy: -657.309 Base-Backbone interact. energy: -3.086 local terms energy: -701.429303 where: bonds (distance) C4'-P energy: -116.228 bonds (distance) P-C4' energy: -126.285 flat angles C4'-P-C4' energy: -160.024 flat angles P-C4'-P energy: -100.961 tors. eta vs tors. theta energy: -197.933 Dist. restrs. and SS energy: 5.082 (S_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: -2050.630245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.630245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.371486 (E_RNA) where: Base-Base interactions energy: -1408.371 where: short stacking energy: -590.879 Base-Backbone interact. energy: 2.281 local terms energy: -654.281274 where: bonds (distance) C4'-P energy: -115.894 bonds (distance) P-C4' energy: -133.107 flat angles C4'-P-C4' energy: -147.203 flat angles P-C4'-P energy: -92.931 tors. eta vs tors. theta energy: -165.146 Dist. restrs. and SS energy: 9.741 (S_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: 93 Temperature: 1.050000 Total energy: -1973.498857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.498857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.254302 (E_RNA) where: Base-Base interactions energy: -1329.271 where: short stacking energy: -560.497 Base-Backbone interact. energy: -1.815 local terms energy: -645.168390 where: bonds (distance) C4'-P energy: -128.028 bonds (distance) P-C4' energy: -127.141 flat angles C4'-P-C4' energy: -152.931 flat angles P-C4'-P energy: -69.947 tors. eta vs tors. theta energy: -167.121 Dist. restrs. and SS energy: 2.755 (S_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: 93 Temperature: 1.100000 Total energy: -1904.899757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.003789 (E_RNA) where: Base-Base interactions energy: -1286.914 where: short stacking energy: -586.784 Base-Backbone interact. energy: -3.440 local terms energy: -625.649332 where: bonds (distance) C4'-P energy: -117.675 bonds (distance) P-C4' energy: -131.397 flat angles C4'-P-C4' energy: -135.921 flat angles P-C4'-P energy: -71.275 tors. eta vs tors. theta energy: -169.382 Dist. restrs. and SS energy: 11.104 (S_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: 93 Temperature: 1.150000 Total energy: -1678.617261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.617261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.589504 (E_RNA) where: Base-Base interactions energy: -1085.667 where: short stacking energy: -489.022 Base-Backbone interact. energy: -1.970 local terms energy: -595.953071 where: bonds (distance) C4'-P energy: -126.699 bonds (distance) P-C4' energy: -130.414 flat angles C4'-P-C4' energy: -122.673 flat angles P-C4'-P energy: -77.331 tors. eta vs tors. theta energy: -138.836 Dist. restrs. and SS energy: 4.972 (S_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: 93 Temperature: 1.200000 Total energy: -1617.800403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.800403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.408871 (E_RNA) where: Base-Base interactions energy: -1053.024 where: short stacking energy: -475.644 Base-Backbone interact. energy: 2.156 local terms energy: -570.541294 where: bonds (distance) C4'-P energy: -121.877 bonds (distance) P-C4' energy: -113.172 flat angles C4'-P-C4' energy: -134.438 flat angles P-C4'-P energy: -84.840 tors. eta vs tors. theta energy: -116.215 Dist. restrs. and SS energy: 3.608 (S_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: 93 Temperature: 1.250000 Total energy: -1439.403914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.403914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.286509 (E_RNA) where: Base-Base interactions energy: -949.362 where: short stacking energy: -408.107 Base-Backbone interact. energy: 2.759 local terms energy: -505.683275 where: bonds (distance) C4'-P energy: -89.438 bonds (distance) P-C4' energy: -129.202 flat angles C4'-P-C4' energy: -108.454 flat angles P-C4'-P energy: -90.253 tors. eta vs tors. theta energy: -88.336 Dist. restrs. and SS energy: 12.883 (S_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: 93 Temperature: 1.300000 Total energy: -1415.897683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.897683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.746633 (E_RNA) where: Base-Base interactions energy: -914.732 where: short stacking energy: -366.167 Base-Backbone interact. energy: 1.218 local terms energy: -506.232834 where: bonds (distance) C4'-P energy: -127.323 bonds (distance) P-C4' energy: -123.394 flat angles C4'-P-C4' energy: -105.126 flat angles P-C4'-P energy: -59.938 tors. eta vs tors. theta energy: -90.452 Dist. restrs. and SS energy: 3.849 (S_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: 93 Temperature: 1.350000 Total energy: -1266.297961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.297961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.845074 (E_RNA) where: Base-Base interactions energy: -785.796 where: short stacking energy: -319.127 Base-Backbone interact. energy: -2.022 local terms energy: -490.027198 where: bonds (distance) C4'-P energy: -118.652 bonds (distance) P-C4' energy: -110.509 flat angles C4'-P-C4' energy: -121.582 flat angles P-C4'-P energy: -74.356 tors. eta vs tors. theta energy: -64.927 Dist. restrs. and SS energy: 11.547 (S_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: 94 Temperature: 0.900000 Total energy: -2395.011701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.011701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.157498 (E_RNA) where: Base-Base interactions energy: -1661.361 where: short stacking energy: -700.189 Base-Backbone interact. energy: -5.153 local terms energy: -738.643726 where: bonds (distance) C4'-P energy: -118.452 bonds (distance) P-C4' energy: -145.266 flat angles C4'-P-C4' energy: -159.075 flat angles P-C4'-P energy: -107.622 tors. eta vs tors. theta energy: -208.228 Dist. restrs. and SS energy: 10.146 (S_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: 94 Temperature: 0.950000 Total energy: -2205.121858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.121858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.928613 (E_RNA) where: Base-Base interactions energy: -1480.243 where: short stacking energy: -654.949 Base-Backbone interact. energy: -5.969 local terms energy: -723.716783 where: bonds (distance) C4'-P energy: -129.077 bonds (distance) P-C4' energy: -129.854 flat angles C4'-P-C4' energy: -154.343 flat angles P-C4'-P energy: -110.999 tors. eta vs tors. theta energy: -199.444 Dist. restrs. and SS energy: 4.807 (S_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: 94 Temperature: 1.000000 Total energy: -2041.266931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.266931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.889955 (E_RNA) where: Base-Base interactions energy: -1325.933 where: short stacking energy: -567.548 Base-Backbone interact. energy: -1.225 local terms energy: -717.731670 where: bonds (distance) C4'-P energy: -147.737 bonds (distance) P-C4' energy: -126.973 flat angles C4'-P-C4' energy: -144.809 flat angles P-C4'-P energy: -113.094 tors. eta vs tors. theta energy: -185.119 Dist. restrs. and SS energy: 3.623 (S_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: 94 Temperature: 1.050000 Total energy: -2027.806983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.806983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.214448 (E_RNA) where: Base-Base interactions energy: -1373.460 where: short stacking energy: -578.867 Base-Backbone interact. energy: -1.195 local terms energy: -658.559577 where: bonds (distance) C4'-P energy: -136.298 bonds (distance) P-C4' energy: -135.114 flat angles C4'-P-C4' energy: -141.017 flat angles P-C4'-P energy: -76.083 tors. eta vs tors. theta energy: -170.046 Dist. restrs. and SS energy: 5.407 (S_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: 94 Temperature: 1.100000 Total energy: -1878.361601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.361601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.033407 (E_RNA) where: Base-Base interactions energy: -1250.134 where: short stacking energy: -566.309 Base-Backbone interact. energy: -1.402 local terms energy: -642.497028 where: bonds (distance) C4'-P energy: -125.868 bonds (distance) P-C4' energy: -128.795 flat angles C4'-P-C4' energy: -142.527 flat angles P-C4'-P energy: -89.496 tors. eta vs tors. theta energy: -155.811 Dist. restrs. and SS energy: 15.672 (S_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: 94 Temperature: 1.150000 Total energy: -1667.485665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.485665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.663385 (E_RNA) where: Base-Base interactions energy: -1063.951 where: short stacking energy: -486.356 Base-Backbone interact. energy: -2.248 local terms energy: -608.464146 where: bonds (distance) C4'-P energy: -130.843 bonds (distance) P-C4' energy: -129.642 flat angles C4'-P-C4' energy: -136.062 flat angles P-C4'-P energy: -66.142 tors. eta vs tors. theta energy: -145.775 Dist. restrs. and SS energy: 7.178 (S_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: 94 Temperature: 1.200000 Total energy: -1660.455216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.455216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.936551 (E_RNA) where: Base-Base interactions energy: -1040.574 where: short stacking energy: -450.104 Base-Backbone interact. energy: 5.373 local terms energy: -630.735491 where: bonds (distance) C4'-P energy: -145.616 bonds (distance) P-C4' energy: -139.068 flat angles C4'-P-C4' energy: -132.130 flat angles P-C4'-P energy: -80.158 tors. eta vs tors. theta energy: -133.764 Dist. restrs. and SS energy: 5.481 (S_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: 94 Temperature: 1.250000 Total energy: -1549.712940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.712940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.043184 (E_RNA) where: Base-Base interactions energy: -989.111 where: short stacking energy: -447.259 Base-Backbone interact. energy: -1.923 local terms energy: -569.009250 where: bonds (distance) C4'-P energy: -116.418 bonds (distance) P-C4' energy: -125.253 flat angles C4'-P-C4' energy: -122.684 flat angles P-C4'-P energy: -91.810 tors. eta vs tors. theta energy: -112.844 Dist. restrs. and SS energy: 10.330 (S_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: 94 Temperature: 1.300000 Total energy: -1408.402581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.402581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.804268 (E_RNA) where: Base-Base interactions energy: -924.179 where: short stacking energy: -413.541 Base-Backbone interact. energy: -5.882 local terms energy: -484.743087 where: bonds (distance) C4'-P energy: -100.731 bonds (distance) P-C4' energy: -111.711 flat angles C4'-P-C4' energy: -100.227 flat angles P-C4'-P energy: -81.639 tors. eta vs tors. theta energy: -90.435 Dist. restrs. and SS energy: 6.402 (S_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: 94 Temperature: 1.350000 Total energy: -1258.905706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.905706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.791712 (E_RNA) where: Base-Base interactions energy: -819.778 where: short stacking energy: -383.997 Base-Backbone interact. energy: -2.481 local terms energy: -449.532650 where: bonds (distance) C4'-P energy: -95.213 bonds (distance) P-C4' energy: -102.623 flat angles C4'-P-C4' energy: -122.707 flat angles P-C4'-P energy: -60.104 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 12.886 (S_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: 95 Temperature: 0.900000 Total energy: -2358.090554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.090554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.207867 (E_RNA) where: Base-Base interactions energy: -1606.871 where: short stacking energy: -684.000 Base-Backbone interact. energy: -6.055 local terms energy: -754.282134 where: bonds (distance) C4'-P energy: -142.567 bonds (distance) P-C4' energy: -139.975 flat angles C4'-P-C4' energy: -164.827 flat angles P-C4'-P energy: -96.418 tors. eta vs tors. theta energy: -210.495 Dist. restrs. and SS energy: 9.117 (S_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: 95 Temperature: 0.950000 Total energy: -2204.991814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.991814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.672912 (E_RNA) where: Base-Base interactions energy: -1464.415 where: short stacking energy: -643.320 Base-Backbone interact. energy: -3.469 local terms energy: -741.789468 where: bonds (distance) C4'-P energy: -140.642 bonds (distance) P-C4' energy: -135.207 flat angles C4'-P-C4' energy: -151.101 flat angles P-C4'-P energy: -110.145 tors. eta vs tors. theta energy: -204.695 Dist. restrs. and SS energy: 4.681 (S_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: 95 Temperature: 1.000000 Total energy: -2030.752772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.752772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.974041 (E_RNA) where: Base-Base interactions energy: -1385.566 where: short stacking energy: -613.676 Base-Backbone interact. energy: 4.530 local terms energy: -653.938431 where: bonds (distance) C4'-P energy: -128.390 bonds (distance) P-C4' energy: -116.673 flat angles C4'-P-C4' energy: -140.765 flat angles P-C4'-P energy: -85.775 tors. eta vs tors. theta energy: -182.335 Dist. restrs. and SS energy: 4.221 (S_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: 95 Temperature: 1.050000 Total energy: -1967.881222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.881222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.339677 (E_RNA) where: Base-Base interactions energy: -1319.042 where: short stacking energy: -547.580 Base-Backbone interact. energy: -3.300 local terms energy: -653.997874 where: bonds (distance) C4'-P energy: -125.541 bonds (distance) P-C4' energy: -123.477 flat angles C4'-P-C4' energy: -144.388 flat angles P-C4'-P energy: -92.132 tors. eta vs tors. theta energy: -168.460 Dist. restrs. and SS energy: 8.458 (S_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: 95 Temperature: 1.100000 Total energy: -1869.502318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.502318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.887423 (E_RNA) where: Base-Base interactions energy: -1269.892 where: short stacking energy: -547.526 Base-Backbone interact. energy: 0.509 local terms energy: -618.504262 where: bonds (distance) C4'-P energy: -120.322 bonds (distance) P-C4' energy: -140.043 flat angles C4'-P-C4' energy: -127.501 flat angles P-C4'-P energy: -69.331 tors. eta vs tors. theta energy: -161.307 Dist. restrs. and SS energy: 18.385 (S_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: 95 Temperature: 1.150000 Total energy: -1662.717289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.717289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.864560 (E_RNA) where: Base-Base interactions energy: -1055.907 where: short stacking energy: -474.239 Base-Backbone interact. energy: -3.575 local terms energy: -605.383108 where: bonds (distance) C4'-P energy: -130.742 bonds (distance) P-C4' energy: -117.006 flat angles C4'-P-C4' energy: -134.876 flat angles P-C4'-P energy: -78.032 tors. eta vs tors. theta energy: -144.727 Dist. restrs. and SS energy: 2.147 (S_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: 95 Temperature: 1.200000 Total energy: -1597.523074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.523074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.538581 (E_RNA) where: Base-Base interactions energy: -1043.055 where: short stacking energy: -450.253 Base-Backbone interact. energy: -4.070 local terms energy: -557.413343 where: bonds (distance) C4'-P energy: -119.687 bonds (distance) P-C4' energy: -125.669 flat angles C4'-P-C4' energy: -128.371 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -118.276 Dist. restrs. and SS energy: 7.016 (S_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: 95 Temperature: 1.250000 Total energy: -1464.820638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.820638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.782735 (E_RNA) where: Base-Base interactions energy: -946.744 where: short stacking energy: -411.707 Base-Backbone interact. energy: 0.931 local terms energy: -525.969330 where: bonds (distance) C4'-P energy: -120.972 bonds (distance) P-C4' energy: -107.941 flat angles C4'-P-C4' energy: -113.882 flat angles P-C4'-P energy: -81.727 tors. eta vs tors. theta energy: -101.448 Dist. restrs. and SS energy: 6.962 (S_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: 95 Temperature: 1.300000 Total energy: -1425.066006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.066006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.782105 (E_RNA) where: Base-Base interactions energy: -934.411 where: short stacking energy: -395.895 Base-Backbone interact. energy: -3.676 local terms energy: -496.695482 where: bonds (distance) C4'-P energy: -121.411 bonds (distance) P-C4' energy: -108.728 flat angles C4'-P-C4' energy: -116.216 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -94.257 Dist. restrs. and SS energy: 9.716 (S_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: 95 Temperature: 1.350000 Total energy: -1283.971376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.971376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.636363 (E_RNA) where: Base-Base interactions energy: -812.028 where: short stacking energy: -358.305 Base-Backbone interact. energy: 10.357 local terms energy: -485.965459 where: bonds (distance) C4'-P energy: -115.517 bonds (distance) P-C4' energy: -110.546 flat angles C4'-P-C4' energy: -99.784 flat angles P-C4'-P energy: -79.330 tors. eta vs tors. theta energy: -80.789 Dist. restrs. and SS energy: 3.665 (S_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: 96 Temperature: 0.900000 Total energy: -2371.489296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.489296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.587836 (E_RNA) where: Base-Base interactions energy: -1625.226 where: short stacking energy: -684.173 Base-Backbone interact. energy: -0.465 local terms energy: -755.897155 where: bonds (distance) C4'-P energy: -141.390 bonds (distance) P-C4' energy: -138.371 flat angles C4'-P-C4' energy: -161.528 flat angles P-C4'-P energy: -105.222 tors. eta vs tors. theta energy: -209.386 Dist. restrs. and SS energy: 10.099 (S_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: 96 Temperature: 0.950000 Total energy: -2204.591123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.591123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.274486 (E_RNA) where: Base-Base interactions energy: -1488.504 where: short stacking energy: -650.190 Base-Backbone interact. energy: -1.159 local terms energy: -720.611493 where: bonds (distance) C4'-P energy: -126.927 bonds (distance) P-C4' energy: -128.890 flat angles C4'-P-C4' energy: -159.286 flat angles P-C4'-P energy: -109.289 tors. eta vs tors. theta energy: -196.220 Dist. restrs. and SS energy: 5.683 (S_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: 96 Temperature: 1.000000 Total energy: -2038.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.520500 (E_RNA) where: Base-Base interactions energy: -1352.708 where: short stacking energy: -594.332 Base-Backbone interact. energy: -4.378 local terms energy: -684.434321 where: bonds (distance) C4'-P energy: -122.845 bonds (distance) P-C4' energy: -131.051 flat angles C4'-P-C4' energy: -158.180 flat angles P-C4'-P energy: -90.203 tors. eta vs tors. theta energy: -182.155 Dist. restrs. and SS energy: 2.943 (S_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: 96 Temperature: 1.050000 Total energy: -1963.635327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.635327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.482623 (E_RNA) where: Base-Base interactions energy: -1329.644 where: short stacking energy: -539.240 Base-Backbone interact. energy: -2.587 local terms energy: -643.251963 where: bonds (distance) C4'-P energy: -135.821 bonds (distance) P-C4' energy: -129.384 flat angles C4'-P-C4' energy: -144.152 flat angles P-C4'-P energy: -71.330 tors. eta vs tors. theta energy: -162.565 Dist. restrs. and SS energy: 11.847 (S_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: 96 Temperature: 1.100000 Total energy: -1866.480512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.480512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.681477 (E_RNA) where: Base-Base interactions energy: -1270.453 where: short stacking energy: -556.137 Base-Backbone interact. energy: -2.130 local terms energy: -606.099074 where: bonds (distance) C4'-P energy: -110.508 bonds (distance) P-C4' energy: -115.783 flat angles C4'-P-C4' energy: -144.847 flat angles P-C4'-P energy: -81.880 tors. eta vs tors. theta energy: -153.080 Dist. restrs. and SS energy: 12.201 (S_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: 96 Temperature: 1.150000 Total energy: -1664.669779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.669779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.395548 (E_RNA) where: Base-Base interactions energy: -1072.386 where: short stacking energy: -493.113 Base-Backbone interact. energy: -0.477 local terms energy: -595.533108 where: bonds (distance) C4'-P energy: -130.699 bonds (distance) P-C4' energy: -135.803 flat angles C4'-P-C4' energy: -127.466 flat angles P-C4'-P energy: -74.955 tors. eta vs tors. theta energy: -126.609 Dist. restrs. and SS energy: 3.726 (S_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: 96 Temperature: 1.200000 Total energy: -1592.043617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.043617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.765124 (E_RNA) where: Base-Base interactions energy: -1038.074 where: short stacking energy: -431.875 Base-Backbone interact. energy: -1.182 local terms energy: -559.508999 where: bonds (distance) C4'-P energy: -104.470 bonds (distance) P-C4' energy: -127.061 flat angles C4'-P-C4' energy: -112.320 flat angles P-C4'-P energy: -92.768 tors. eta vs tors. theta energy: -122.890 Dist. restrs. and SS energy: 6.722 (S_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: 96 Temperature: 1.250000 Total energy: -1510.700490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.700490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.810192 (E_RNA) where: Base-Base interactions energy: -958.133 where: short stacking energy: -405.829 Base-Backbone interact. energy: 3.301 local terms energy: -565.978588 where: bonds (distance) C4'-P energy: -107.203 bonds (distance) P-C4' energy: -136.961 flat angles C4'-P-C4' energy: -128.799 flat angles P-C4'-P energy: -84.183 tors. eta vs tors. theta energy: -108.832 Dist. restrs. and SS energy: 10.110 (S_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: -1399.058216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.058216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.848911 (E_RNA) where: Base-Base interactions energy: -921.787 where: short stacking energy: -375.698 Base-Backbone interact. energy: -3.970 local terms energy: -486.092644 where: bonds (distance) C4'-P energy: -106.299 bonds (distance) P-C4' energy: -115.744 flat angles C4'-P-C4' energy: -122.985 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: 12.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1286.975816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.975816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.469986 (E_RNA) where: Base-Base interactions energy: -837.740 where: short stacking energy: -375.529 Base-Backbone interact. energy: 2.458 local terms energy: -465.187914 where: bonds (distance) C4'-P energy: -104.126 bonds (distance) P-C4' energy: -124.381 flat angles C4'-P-C4' energy: -100.414 flat angles P-C4'-P energy: -66.565 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 13.494 (S_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: 97 Temperature: 0.900000 Total energy: -2378.670329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.670329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.314989 (E_RNA) where: Base-Base interactions energy: -1632.932 where: short stacking energy: -681.551 Base-Backbone interact. energy: -2.399 local terms energy: -753.983942 where: bonds (distance) C4'-P energy: -138.474 bonds (distance) P-C4' energy: -134.904 flat angles C4'-P-C4' energy: -166.089 flat angles P-C4'-P energy: -110.487 tors. eta vs tors. theta energy: -204.030 Dist. restrs. and SS energy: 10.645 (S_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: 97 Temperature: 0.950000 Total energy: -2203.386275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.386275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.080020 (E_RNA) where: Base-Base interactions energy: -1437.858 where: short stacking energy: -614.115 Base-Backbone interact. energy: -4.445 local terms energy: -764.776562 where: bonds (distance) C4'-P energy: -137.729 bonds (distance) P-C4' energy: -144.819 flat angles C4'-P-C4' energy: -159.387 flat angles P-C4'-P energy: -111.256 tors. eta vs tors. theta energy: -211.586 Dist. restrs. and SS energy: 3.694 (S_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: 97 Temperature: 1.000000 Total energy: -2036.292336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.292336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.327692 (E_RNA) where: Base-Base interactions energy: -1373.967 where: short stacking energy: -598.240 Base-Backbone interact. energy: -0.872 local terms energy: -667.489292 where: bonds (distance) C4'-P energy: -136.731 bonds (distance) P-C4' energy: -122.009 flat angles C4'-P-C4' energy: -140.742 flat angles P-C4'-P energy: -85.682 tors. eta vs tors. theta energy: -182.327 Dist. restrs. and SS energy: 6.035 (S_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: 97 Temperature: 1.050000 Total energy: -1951.133340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.133340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.544827 (E_RNA) where: Base-Base interactions energy: -1300.269 where: short stacking energy: -529.042 Base-Backbone interact. energy: -5.052 local terms energy: -653.224141 where: bonds (distance) C4'-P energy: -122.657 bonds (distance) P-C4' energy: -137.133 flat angles C4'-P-C4' energy: -148.517 flat angles P-C4'-P energy: -86.992 tors. eta vs tors. theta energy: -157.926 Dist. restrs. and SS energy: 7.411 (S_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: 97 Temperature: 1.100000 Total energy: -1880.329941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.329941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.699008 (E_RNA) where: Base-Base interactions energy: -1254.641 where: short stacking energy: -524.027 Base-Backbone interact. energy: -2.944 local terms energy: -634.113641 where: bonds (distance) C4'-P energy: -130.443 bonds (distance) P-C4' energy: -129.907 flat angles C4'-P-C4' energy: -141.556 flat angles P-C4'-P energy: -87.568 tors. eta vs tors. theta energy: -144.639 Dist. restrs. and SS energy: 11.369 (S_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: 97 Temperature: 1.150000 Total energy: -1658.686413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.686413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.450323 (E_RNA) where: Base-Base interactions energy: -1078.026 where: short stacking energy: -489.136 Base-Backbone interact. energy: -0.516 local terms energy: -582.908060 where: bonds (distance) C4'-P energy: -107.454 bonds (distance) P-C4' energy: -115.478 flat angles C4'-P-C4' energy: -135.911 flat angles P-C4'-P energy: -95.464 tors. eta vs tors. theta energy: -128.601 Dist. restrs. and SS energy: 2.764 (S_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: 97 Temperature: 1.200000 Total energy: -1611.821689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.821689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.618535 (E_RNA) where: Base-Base interactions energy: -1087.528 where: short stacking energy: -437.240 Base-Backbone interact. energy: 4.416 local terms energy: -537.506902 where: bonds (distance) C4'-P energy: -111.419 bonds (distance) P-C4' energy: -105.893 flat angles C4'-P-C4' energy: -116.094 flat angles P-C4'-P energy: -89.902 tors. eta vs tors. theta energy: -114.199 Dist. restrs. and SS energy: 8.797 (S_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: 97 Temperature: 1.250000 Total energy: -1460.247913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.247913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.721739 (E_RNA) where: Base-Base interactions energy: -942.382 where: short stacking energy: -395.704 Base-Backbone interact. energy: -1.087 local terms energy: -526.252547 where: bonds (distance) C4'-P energy: -118.738 bonds (distance) P-C4' energy: -111.765 flat angles C4'-P-C4' energy: -132.123 flat angles P-C4'-P energy: -72.613 tors. eta vs tors. theta energy: -91.014 Dist. restrs. and SS energy: 9.474 (S_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: -1383.639526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.639526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.094710 (E_RNA) where: Base-Base interactions energy: -872.824 where: short stacking energy: -396.719 Base-Backbone interact. energy: -0.948 local terms energy: -525.323153 where: bonds (distance) C4'-P energy: -113.828 bonds (distance) P-C4' energy: -127.138 flat angles C4'-P-C4' energy: -119.421 flat angles P-C4'-P energy: -75.067 tors. eta vs tors. theta energy: -89.869 Dist. restrs. and SS energy: 15.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1273.463293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.463293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.439613 (E_RNA) where: Base-Base interactions energy: -824.813 where: short stacking energy: -336.197 Base-Backbone interact. energy: 0.984 local terms energy: -458.611373 where: bonds (distance) C4'-P energy: -91.093 bonds (distance) P-C4' energy: -101.227 flat angles C4'-P-C4' energy: -115.057 flat angles P-C4'-P energy: -73.485 tors. eta vs tors. theta energy: -77.749 Dist. restrs. and SS energy: 8.976 (S_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: 98 Temperature: 0.900000 Total energy: -2375.672731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.672731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.165065 (E_RNA) where: Base-Base interactions energy: -1631.332 where: short stacking energy: -709.840 Base-Backbone interact. energy: -1.693 local terms energy: -754.140460 where: bonds (distance) C4'-P energy: -149.365 bonds (distance) P-C4' energy: -127.302 flat angles C4'-P-C4' energy: -158.843 flat angles P-C4'-P energy: -113.303 tors. eta vs tors. theta energy: -205.327 Dist. restrs. and SS energy: 11.492 (S_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: 98 Temperature: 0.950000 Total energy: -2189.343595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.343595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.119486 (E_RNA) where: Base-Base interactions energy: -1471.447 where: short stacking energy: -670.990 Base-Backbone interact. energy: -1.884 local terms energy: -719.788775 where: bonds (distance) C4'-P energy: -134.771 bonds (distance) P-C4' energy: -123.401 flat angles C4'-P-C4' energy: -159.759 flat angles P-C4'-P energy: -103.112 tors. eta vs tors. theta energy: -198.745 Dist. restrs. and SS energy: 3.776 (S_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: 98 Temperature: 1.000000 Total energy: -2055.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.648191 (E_RNA) where: Base-Base interactions energy: -1379.550 where: short stacking energy: -584.228 Base-Backbone interact. energy: -2.675 local terms energy: -675.423384 where: bonds (distance) C4'-P energy: -124.039 bonds (distance) P-C4' energy: -129.002 flat angles C4'-P-C4' energy: -157.246 flat angles P-C4'-P energy: -96.485 tors. eta vs tors. theta energy: -168.651 Dist. restrs. and SS energy: 2.631 (S_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: 98 Temperature: 1.050000 Total energy: -1926.803679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.803679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.850308 (E_RNA) where: Base-Base interactions energy: -1294.952 where: short stacking energy: -544.689 Base-Backbone interact. energy: -3.808 local terms energy: -636.090641 where: bonds (distance) C4'-P energy: -136.213 bonds (distance) P-C4' energy: -126.236 flat angles C4'-P-C4' energy: -137.956 flat angles P-C4'-P energy: -82.503 tors. eta vs tors. theta energy: -153.182 Dist. restrs. and SS energy: 8.047 (S_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: 98 Temperature: 1.100000 Total energy: -1890.132882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.132882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.520468 (E_RNA) where: Base-Base interactions energy: -1254.083 where: short stacking energy: -552.362 Base-Backbone interact. energy: -3.194 local terms energy: -645.244055 where: bonds (distance) C4'-P energy: -123.759 bonds (distance) P-C4' energy: -132.972 flat angles C4'-P-C4' energy: -134.853 flat angles P-C4'-P energy: -85.469 tors. eta vs tors. theta energy: -168.192 Dist. restrs. and SS energy: 12.388 (S_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: 98 Temperature: 1.150000 Total energy: -1736.348851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.348851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.913713 (E_RNA) where: Base-Base interactions energy: -1134.904 where: short stacking energy: -517.773 Base-Backbone interact. energy: -2.831 local terms energy: -604.179152 where: bonds (distance) C4'-P energy: -130.258 bonds (distance) P-C4' energy: -119.323 flat angles C4'-P-C4' energy: -128.545 flat angles P-C4'-P energy: -83.407 tors. eta vs tors. theta energy: -142.647 Dist. restrs. and SS energy: 5.565 (S_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: 98 Temperature: 1.200000 Total energy: -1609.986254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.986254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.563860 (E_RNA) where: Base-Base interactions energy: -1076.894 where: short stacking energy: -467.357 Base-Backbone interact. energy: 0.781 local terms energy: -541.450565 where: bonds (distance) C4'-P energy: -116.432 bonds (distance) P-C4' energy: -107.394 flat angles C4'-P-C4' energy: -109.065 flat angles P-C4'-P energy: -88.093 tors. eta vs tors. theta energy: -120.466 Dist. restrs. and SS energy: 7.578 (S_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: 98 Temperature: 1.250000 Total energy: -1451.199350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.199350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.703089 (E_RNA) where: Base-Base interactions energy: -940.387 where: short stacking energy: -383.884 Base-Backbone interact. energy: -0.499 local terms energy: -517.817086 where: bonds (distance) C4'-P energy: -96.933 bonds (distance) P-C4' energy: -114.711 flat angles C4'-P-C4' energy: -126.395 flat angles P-C4'-P energy: -83.664 tors. eta vs tors. theta energy: -96.115 Dist. restrs. and SS energy: 7.504 (S_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: 98 Temperature: 1.300000 Total energy: -1365.004395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.004395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.651610 (E_RNA) where: Base-Base interactions energy: -870.895 where: short stacking energy: -373.830 Base-Backbone interact. energy: 3.954 local terms energy: -509.711360 where: bonds (distance) C4'-P energy: -123.319 bonds (distance) P-C4' energy: -121.005 flat angles C4'-P-C4' energy: -107.776 flat angles P-C4'-P energy: -64.832 tors. eta vs tors. theta energy: -92.779 Dist. restrs. and SS energy: 11.647 (S_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: 98 Temperature: 1.350000 Total energy: -1347.851987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.851987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.602524 (E_RNA) where: Base-Base interactions energy: -834.314 where: short stacking energy: -358.233 Base-Backbone interact. energy: 2.250 local terms energy: -525.538691 where: bonds (distance) C4'-P energy: -116.920 bonds (distance) P-C4' energy: -107.195 flat angles C4'-P-C4' energy: -133.968 flat angles P-C4'-P energy: -68.265 tors. eta vs tors. theta energy: -99.191 Dist. restrs. and SS energy: 9.751 (S_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: 99 Temperature: 0.900000 Total energy: -2368.655015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.655015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.466996 (E_RNA) where: Base-Base interactions energy: -1634.484 where: short stacking energy: -688.608 Base-Backbone interact. energy: -2.283 local terms energy: -743.699778 where: bonds (distance) C4'-P energy: -136.416 bonds (distance) P-C4' energy: -142.440 flat angles C4'-P-C4' energy: -161.871 flat angles P-C4'-P energy: -102.394 tors. eta vs tors. theta energy: -200.580 Dist. restrs. and SS energy: 11.812 (S_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: 99 Temperature: 0.950000 Total energy: -2192.694294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.694294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.562555 (E_RNA) where: Base-Base interactions energy: -1470.970 where: short stacking energy: -680.387 Base-Backbone interact. energy: -3.254 local terms energy: -721.338660 where: bonds (distance) C4'-P energy: -137.127 bonds (distance) P-C4' energy: -121.973 flat angles C4'-P-C4' energy: -152.888 flat angles P-C4'-P energy: -106.067 tors. eta vs tors. theta energy: -203.283 Dist. restrs. and SS energy: 2.868 (S_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: 99 Temperature: 1.000000 Total energy: -2056.664003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.664003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.531518 (E_RNA) where: Base-Base interactions energy: -1383.358 where: short stacking energy: -582.014 Base-Backbone interact. energy: -4.655 local terms energy: -672.517843 where: bonds (distance) C4'-P energy: -125.543 bonds (distance) P-C4' energy: -125.350 flat angles C4'-P-C4' energy: -137.904 flat angles P-C4'-P energy: -99.522 tors. eta vs tors. theta energy: -184.199 Dist. restrs. and SS energy: 3.868 (S_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: 99 Temperature: 1.050000 Total energy: -1923.317227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.317227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.429576 (E_RNA) where: Base-Base interactions energy: -1276.441 where: short stacking energy: -547.713 Base-Backbone interact. energy: -1.850 local terms energy: -654.138714 where: bonds (distance) C4'-P energy: -108.862 bonds (distance) P-C4' energy: -142.255 flat angles C4'-P-C4' energy: -153.757 flat angles P-C4'-P energy: -91.949 tors. eta vs tors. theta energy: -157.315 Dist. restrs. and SS energy: 9.112 (S_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: -1801.825053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.825053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.016621 (E_RNA) where: Base-Base interactions energy: -1175.500 where: short stacking energy: -532.039 Base-Backbone interact. energy: -1.397 local terms energy: -639.119286 where: bonds (distance) C4'-P energy: -124.286 bonds (distance) P-C4' energy: -134.789 flat angles C4'-P-C4' energy: -129.078 flat angles P-C4'-P energy: -94.965 tors. eta vs tors. theta energy: -156.001 Dist. restrs. and SS energy: 14.192 (S_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: 99 Temperature: 1.150000 Total energy: -1643.269383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.269383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.392319 (E_RNA) where: Base-Base interactions energy: -1088.491 where: short stacking energy: -476.863 Base-Backbone interact. energy: -2.684 local terms energy: -557.216374 where: bonds (distance) C4'-P energy: -106.103 bonds (distance) P-C4' energy: -125.044 flat angles C4'-P-C4' energy: -133.151 flat angles P-C4'-P energy: -73.923 tors. eta vs tors. theta energy: -118.996 Dist. restrs. and SS energy: 5.123 (S_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: 99 Temperature: 1.200000 Total energy: -1600.024483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.561522 (E_RNA) where: Base-Base interactions energy: -1057.748 where: short stacking energy: -453.675 Base-Backbone interact. energy: -2.356 local terms energy: -546.457451 where: bonds (distance) C4'-P energy: -121.224 bonds (distance) P-C4' energy: -101.030 flat angles C4'-P-C4' energy: -118.763 flat angles P-C4'-P energy: -79.875 tors. eta vs tors. theta energy: -125.566 Dist. restrs. and SS energy: 6.537 (S_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: 99 Temperature: 1.250000 Total energy: -1479.513691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.513691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.189219 (E_RNA) where: Base-Base interactions energy: -926.161 where: short stacking energy: -429.345 Base-Backbone interact. energy: -2.838 local terms energy: -556.190169 where: bonds (distance) C4'-P energy: -119.115 bonds (distance) P-C4' energy: -130.273 flat angles C4'-P-C4' energy: -118.394 flat angles P-C4'-P energy: -90.821 tors. eta vs tors. theta energy: -97.588 Dist. restrs. and SS energy: 5.676 (S_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: 99 Temperature: 1.300000 Total energy: -1316.224309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.224309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.015993 (E_RNA) where: Base-Base interactions energy: -850.618 where: short stacking energy: -375.465 Base-Backbone interact. energy: -1.335 local terms energy: -480.063002 where: bonds (distance) C4'-P energy: -108.927 bonds (distance) P-C4' energy: -117.266 flat angles C4'-P-C4' energy: -108.786 flat angles P-C4'-P energy: -73.268 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: 15.792 (S_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: 99 Temperature: 1.350000 Total energy: -1284.012839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.012839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.958029 (E_RNA) where: Base-Base interactions energy: -834.167 where: short stacking energy: -356.500 Base-Backbone interact. energy: -0.421 local terms energy: -462.370006 where: bonds (distance) C4'-P energy: -88.872 bonds (distance) P-C4' energy: -103.099 flat angles C4'-P-C4' energy: -115.075 flat angles P-C4'-P energy: -69.513 tors. eta vs tors. theta energy: -85.811 Dist. restrs. and SS energy: 12.945 (S_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: 100 Temperature: 0.900000 Total energy: -2373.483506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.483506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.305295 (E_RNA) where: Base-Base interactions energy: -1634.505 where: short stacking energy: -674.867 Base-Backbone interact. energy: -1.838 local terms energy: -747.962251 where: bonds (distance) C4'-P energy: -139.860 bonds (distance) P-C4' energy: -146.693 flat angles C4'-P-C4' energy: -156.266 flat angles P-C4'-P energy: -101.556 tors. eta vs tors. theta energy: -203.587 Dist. restrs. and SS energy: 10.822 (S_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: 100 Temperature: 0.950000 Total energy: -2174.893300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.893300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.690636 (E_RNA) where: Base-Base interactions energy: -1449.734 where: short stacking energy: -652.471 Base-Backbone interact. energy: -3.790 local terms energy: -723.166769 where: bonds (distance) C4'-P energy: -135.810 bonds (distance) P-C4' energy: -137.256 flat angles C4'-P-C4' energy: -152.016 flat angles P-C4'-P energy: -98.278 tors. eta vs tors. theta energy: -199.807 Dist. restrs. and SS energy: 1.797 (S_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: 100 Temperature: 1.000000 Total energy: -2095.400499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.400499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.298455 (E_RNA) where: Base-Base interactions energy: -1429.093 where: short stacking energy: -623.542 Base-Backbone interact. energy: -2.244 local terms energy: -667.961787 where: bonds (distance) C4'-P energy: -127.075 bonds (distance) P-C4' energy: -137.000 flat angles C4'-P-C4' energy: -140.103 flat angles P-C4'-P energy: -86.600 tors. eta vs tors. theta energy: -177.184 Dist. restrs. and SS energy: 3.898 (S_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: 100 Temperature: 1.050000 Total energy: -1884.500700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.500700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.189579 (E_RNA) where: Base-Base interactions energy: -1278.616 where: short stacking energy: -555.319 Base-Backbone interact. energy: -1.399 local terms energy: -616.174376 where: bonds (distance) C4'-P energy: -125.286 bonds (distance) P-C4' energy: -119.847 flat angles C4'-P-C4' energy: -123.504 flat angles P-C4'-P energy: -92.942 tors. eta vs tors. theta energy: -154.595 Dist. restrs. and SS energy: 11.689 (S_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: -1857.549214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.549214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.621497 (E_RNA) where: Base-Base interactions energy: -1222.366 where: short stacking energy: -555.014 Base-Backbone interact. energy: -0.540 local terms energy: -649.714954 where: bonds (distance) C4'-P energy: -122.539 bonds (distance) P-C4' energy: -121.328 flat angles C4'-P-C4' energy: -148.071 flat angles P-C4'-P energy: -92.722 tors. eta vs tors. theta energy: -165.056 Dist. restrs. and SS energy: 15.072 (S_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: 100 Temperature: 1.150000 Total energy: -1559.291412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.291412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.047831 (E_RNA) where: Base-Base interactions energy: -990.862 where: short stacking energy: -445.526 Base-Backbone interact. energy: -3.591 local terms energy: -573.594555 where: bonds (distance) C4'-P energy: -120.584 bonds (distance) P-C4' energy: -133.089 flat angles C4'-P-C4' energy: -115.364 flat angles P-C4'-P energy: -96.592 tors. eta vs tors. theta energy: -107.966 Dist. restrs. and SS energy: 8.756 (S_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: 100 Temperature: 1.200000 Total energy: -1634.404680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.404680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.158609 (E_RNA) where: Base-Base interactions energy: -1042.278 where: short stacking energy: -458.193 Base-Backbone interact. energy: -1.025 local terms energy: -602.855506 where: bonds (distance) C4'-P energy: -112.078 bonds (distance) P-C4' energy: -131.804 flat angles C4'-P-C4' energy: -133.403 flat angles P-C4'-P energy: -84.106 tors. eta vs tors. theta energy: -141.464 Dist. restrs. and SS energy: 11.754 (S_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: 100 Temperature: 1.250000 Total energy: -1440.901745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.901745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.082368 (E_RNA) where: Base-Base interactions energy: -935.475 where: short stacking energy: -379.103 Base-Backbone interact. energy: -0.454 local terms energy: -510.153205 where: bonds (distance) C4'-P energy: -116.336 bonds (distance) P-C4' energy: -118.756 flat angles C4'-P-C4' energy: -108.634 flat angles P-C4'-P energy: -66.012 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 5.181 (S_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: 100 Temperature: 1.300000 Total energy: -1331.750598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.750598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.792398 (E_RNA) where: Base-Base interactions energy: -867.795 where: short stacking energy: -370.130 Base-Backbone interact. energy: -3.718 local terms energy: -467.279063 where: bonds (distance) C4'-P energy: -100.542 bonds (distance) P-C4' energy: -124.614 flat angles C4'-P-C4' energy: -93.631 flat angles P-C4'-P energy: -74.368 tors. eta vs tors. theta energy: -74.124 Dist. restrs. and SS energy: 7.042 (S_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: 100 Temperature: 1.350000 Total energy: -1292.629895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.629895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.346796 (E_RNA) where: Base-Base interactions energy: -863.025 where: short stacking energy: -344.619 Base-Backbone interact. energy: 1.237 local terms energy: -441.558560 where: bonds (distance) C4'-P energy: -103.983 bonds (distance) P-C4' energy: -98.656 flat angles C4'-P-C4' energy: -106.117 flat angles P-C4'-P energy: -56.474 tors. eta vs tors. theta energy: -76.329 Dist. restrs. and SS energy: 10.717 (S_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: 101 Temperature: 0.900000 Total energy: -2377.612622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.612622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.965238 (E_RNA) where: Base-Base interactions energy: -1636.277 where: short stacking energy: -668.104 Base-Backbone interact. energy: -2.380 local terms energy: -748.308152 where: bonds (distance) C4'-P energy: -132.785 bonds (distance) P-C4' energy: -150.777 flat angles C4'-P-C4' energy: -155.256 flat angles P-C4'-P energy: -93.716 tors. eta vs tors. theta energy: -215.774 Dist. restrs. and SS energy: 9.353 (S_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: -2188.585213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.585213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.072480 (E_RNA) where: Base-Base interactions energy: -1474.992 where: short stacking energy: -652.222 Base-Backbone interact. energy: -6.084 local terms energy: -710.996134 where: bonds (distance) C4'-P energy: -121.873 bonds (distance) P-C4' energy: -141.327 flat angles C4'-P-C4' energy: -142.838 flat angles P-C4'-P energy: -105.603 tors. eta vs tors. theta energy: -199.355 Dist. restrs. and SS energy: 3.487 (S_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: 101 Temperature: 1.000000 Total energy: -2061.669102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.669102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.027129 (E_RNA) where: Base-Base interactions energy: -1380.260 where: short stacking energy: -581.149 Base-Backbone interact. energy: -0.479 local terms energy: -683.287954 where: bonds (distance) C4'-P energy: -132.563 bonds (distance) P-C4' energy: -127.669 flat angles C4'-P-C4' energy: -147.398 flat angles P-C4'-P energy: -102.254 tors. eta vs tors. theta energy: -173.404 Dist. restrs. and SS energy: 2.358 (S_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: 101 Temperature: 1.050000 Total energy: -1963.168433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.168433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.104672 (E_RNA) where: Base-Base interactions energy: -1318.695 where: short stacking energy: -569.552 Base-Backbone interact. energy: -1.641 local terms energy: -655.768911 where: bonds (distance) C4'-P energy: -129.654 bonds (distance) P-C4' energy: -124.839 flat angles C4'-P-C4' energy: -134.253 flat angles P-C4'-P energy: -90.893 tors. eta vs tors. theta energy: -176.130 Dist. restrs. and SS energy: 12.936 (S_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: 101 Temperature: 1.100000 Total energy: -1792.234479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.234479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.364051 (E_RNA) where: Base-Base interactions energy: -1202.078 where: short stacking energy: -492.758 Base-Backbone interact. energy: -2.596 local terms energy: -596.690726 where: bonds (distance) C4'-P energy: -124.039 bonds (distance) P-C4' energy: -135.599 flat angles C4'-P-C4' energy: -118.642 flat angles P-C4'-P energy: -92.458 tors. eta vs tors. theta energy: -125.951 Dist. restrs. and SS energy: 9.130 (S_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: 101 Temperature: 1.150000 Total energy: -1737.778254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.778254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.410347 (E_RNA) where: Base-Base interactions energy: -1140.192 where: short stacking energy: -489.088 Base-Backbone interact. energy: 0.789 local terms energy: -605.008085 where: bonds (distance) C4'-P energy: -129.290 bonds (distance) P-C4' energy: -122.762 flat angles C4'-P-C4' energy: -131.754 flat angles P-C4'-P energy: -86.880 tors. eta vs tors. theta energy: -134.322 Dist. restrs. and SS energy: 6.632 (S_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: 101 Temperature: 1.200000 Total energy: -1508.852918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.852918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.553306 (E_RNA) where: Base-Base interactions energy: -954.922 where: short stacking energy: -415.892 Base-Backbone interact. energy: -3.285 local terms energy: -562.346372 where: bonds (distance) C4'-P energy: -118.660 bonds (distance) P-C4' energy: -119.452 flat angles C4'-P-C4' energy: -146.274 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: -99.517 Dist. restrs. and SS energy: 11.700 (S_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: 101 Temperature: 1.250000 Total energy: -1385.048965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.048965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.965823 (E_RNA) where: Base-Base interactions energy: -899.742 where: short stacking energy: -394.903 Base-Backbone interact. energy: -3.208 local terms energy: -492.015647 where: bonds (distance) C4'-P energy: -118.288 bonds (distance) P-C4' energy: -89.760 flat angles C4'-P-C4' energy: -118.823 flat angles P-C4'-P energy: -82.479 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: 9.917 (S_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: 101 Temperature: 1.300000 Total energy: -1395.825089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.825089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.003449 (E_RNA) where: Base-Base interactions energy: -939.204 where: short stacking energy: -408.933 Base-Backbone interact. energy: 0.329 local terms energy: -467.128507 where: bonds (distance) C4'-P energy: -86.116 bonds (distance) P-C4' energy: -119.096 flat angles C4'-P-C4' energy: -97.853 flat angles P-C4'-P energy: -71.913 tors. eta vs tors. theta energy: -92.150 Dist. restrs. and SS energy: 10.178 (S_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: 101 Temperature: 1.350000 Total energy: -1236.505401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.505401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.293925 (E_RNA) where: Base-Base interactions energy: -797.101 where: short stacking energy: -329.172 Base-Backbone interact. energy: 1.898 local terms energy: -450.091397 where: bonds (distance) C4'-P energy: -101.217 bonds (distance) P-C4' energy: -109.677 flat angles C4'-P-C4' energy: -98.346 flat angles P-C4'-P energy: -64.597 tors. eta vs tors. theta energy: -76.254 Dist. restrs. and SS energy: 8.789 (S_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: 102 Temperature: 0.900000 Total energy: -2379.598290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.765703 (E_RNA) where: Base-Base interactions energy: -1626.371 where: short stacking energy: -689.329 Base-Backbone interact. energy: -6.604 local terms energy: -756.790110 where: bonds (distance) C4'-P energy: -136.902 bonds (distance) P-C4' energy: -151.544 flat angles C4'-P-C4' energy: -155.639 flat angles P-C4'-P energy: -106.169 tors. eta vs tors. theta energy: -206.536 Dist. restrs. and SS energy: 10.167 (S_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: 102 Temperature: 0.950000 Total energy: -2222.572219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.572219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.258343 (E_RNA) where: Base-Base interactions energy: -1491.634 where: short stacking energy: -671.810 Base-Backbone interact. energy: -4.173 local terms energy: -735.451707 where: bonds (distance) C4'-P energy: -139.513 bonds (distance) P-C4' energy: -142.695 flat angles C4'-P-C4' energy: -143.637 flat angles P-C4'-P energy: -101.350 tors. eta vs tors. theta energy: -208.257 Dist. restrs. and SS energy: 8.686 (S_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: 102 Temperature: 1.000000 Total energy: -2046.015184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.015184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.398931 (E_RNA) where: Base-Base interactions energy: -1406.972 where: short stacking energy: -611.449 Base-Backbone interact. energy: 1.582 local terms energy: -643.009479 where: bonds (distance) C4'-P energy: -115.335 bonds (distance) P-C4' energy: -126.173 flat angles C4'-P-C4' energy: -146.026 flat angles P-C4'-P energy: -85.146 tors. eta vs tors. theta energy: -170.330 Dist. restrs. and SS energy: 2.384 (S_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: 102 Temperature: 1.050000 Total energy: -1980.637778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.637778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.606957 (E_RNA) where: Base-Base interactions energy: -1327.646 where: short stacking energy: -586.524 Base-Backbone interact. energy: -2.998 local terms energy: -662.963576 where: bonds (distance) C4'-P energy: -111.128 bonds (distance) P-C4' energy: -122.351 flat angles C4'-P-C4' energy: -149.169 flat angles P-C4'-P energy: -111.139 tors. eta vs tors. theta energy: -169.176 Dist. restrs. and SS energy: 12.969 (S_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: 102 Temperature: 1.100000 Total energy: -1790.697453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.697453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.825665 (E_RNA) where: Base-Base interactions energy: -1185.537 where: short stacking energy: -499.810 Base-Backbone interact. energy: -2.634 local terms energy: -611.655020 where: bonds (distance) C4'-P energy: -124.191 bonds (distance) P-C4' energy: -130.253 flat angles C4'-P-C4' energy: -120.047 flat angles P-C4'-P energy: -95.861 tors. eta vs tors. theta energy: -141.303 Dist. restrs. and SS energy: 9.128 (S_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: 102 Temperature: 1.150000 Total energy: -1757.589509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.589509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.415344 (E_RNA) where: Base-Base interactions energy: -1187.984 where: short stacking energy: -487.782 Base-Backbone interact. energy: -1.458 local terms energy: -574.973765 where: bonds (distance) C4'-P energy: -96.332 bonds (distance) P-C4' energy: -109.349 flat angles C4'-P-C4' energy: -151.796 flat angles P-C4'-P energy: -85.303 tors. eta vs tors. theta energy: -132.195 Dist. restrs. and SS energy: 6.826 (S_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: 102 Temperature: 1.200000 Total energy: -1472.676094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.676094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.832802 (E_RNA) where: Base-Base interactions energy: -947.786 where: short stacking energy: -415.719 Base-Backbone interact. energy: 5.190 local terms energy: -542.236606 where: bonds (distance) C4'-P energy: -113.281 bonds (distance) P-C4' energy: -133.809 flat angles C4'-P-C4' energy: -126.844 flat angles P-C4'-P energy: -79.137 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: 12.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1381.024380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.024380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.334640 (E_RNA) where: Base-Base interactions energy: -883.408 where: short stacking energy: -389.348 Base-Backbone interact. energy: -4.359 local terms energy: -499.567383 where: bonds (distance) C4'-P energy: -103.616 bonds (distance) P-C4' energy: -108.783 flat angles C4'-P-C4' energy: -125.276 flat angles P-C4'-P energy: -84.087 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: 6.310 (S_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: 102 Temperature: 1.300000 Total energy: -1466.058402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.058402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.689217 (E_RNA) where: Base-Base interactions energy: -963.600 where: short stacking energy: -431.020 Base-Backbone interact. energy: 3.605 local terms energy: -517.694189 where: bonds (distance) C4'-P energy: -100.841 bonds (distance) P-C4' energy: -95.490 flat angles C4'-P-C4' energy: -137.483 flat angles P-C4'-P energy: -72.580 tors. eta vs tors. theta energy: -111.300 Dist. restrs. and SS energy: 11.631 (S_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: 102 Temperature: 1.350000 Total energy: -1225.169570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.169570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.686033 (E_RNA) where: Base-Base interactions energy: -779.755 where: short stacking energy: -349.471 Base-Backbone interact. energy: -1.647 local terms energy: -457.284075 where: bonds (distance) C4'-P energy: -101.821 bonds (distance) P-C4' energy: -102.560 flat angles C4'-P-C4' energy: -106.982 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: 13.516 (S_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: 103 Temperature: 0.900000 Total energy: -2393.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.860400 (E_RNA) where: Base-Base interactions energy: -1649.110 where: short stacking energy: -694.570 Base-Backbone interact. energy: -2.940 local terms energy: -752.810669 where: bonds (distance) C4'-P energy: -142.883 bonds (distance) P-C4' energy: -123.985 flat angles C4'-P-C4' energy: -158.127 flat angles P-C4'-P energy: -104.469 tors. eta vs tors. theta energy: -223.346 Dist. restrs. and SS energy: 10.932 (S_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: 103 Temperature: 0.950000 Total energy: -2203.221047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.221047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.535836 (E_RNA) where: Base-Base interactions energy: -1496.542 where: short stacking energy: -641.241 Base-Backbone interact. energy: -5.656 local terms energy: -708.337977 where: bonds (distance) C4'-P energy: -121.452 bonds (distance) P-C4' energy: -126.887 flat angles C4'-P-C4' energy: -140.545 flat angles P-C4'-P energy: -110.204 tors. eta vs tors. theta energy: -209.249 Dist. restrs. and SS energy: 7.315 (S_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: 103 Temperature: 1.000000 Total energy: -2075.556364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.556364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.221868 (E_RNA) where: Base-Base interactions energy: -1416.085 where: short stacking energy: -601.609 Base-Backbone interact. energy: -4.006 local terms energy: -657.130586 where: bonds (distance) C4'-P energy: -125.347 bonds (distance) P-C4' energy: -137.904 flat angles C4'-P-C4' energy: -130.169 flat angles P-C4'-P energy: -89.426 tors. eta vs tors. theta energy: -174.285 Dist. restrs. and SS energy: 1.666 (S_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: 103 Temperature: 1.050000 Total energy: -1937.437069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.437069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.900474 (E_RNA) where: Base-Base interactions energy: -1298.074 where: short stacking energy: -588.666 Base-Backbone interact. energy: 1.030 local terms energy: -652.855924 where: bonds (distance) C4'-P energy: -134.745 bonds (distance) P-C4' energy: -126.667 flat angles C4'-P-C4' energy: -130.325 flat angles P-C4'-P energy: -88.671 tors. eta vs tors. theta energy: -172.448 Dist. restrs. and SS energy: 12.463 (S_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: 103 Temperature: 1.100000 Total energy: -1795.726007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.726007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.781685 (E_RNA) where: Base-Base interactions energy: -1184.542 where: short stacking energy: -485.133 Base-Backbone interact. energy: -2.447 local terms energy: -623.792629 where: bonds (distance) C4'-P energy: -126.309 bonds (distance) P-C4' energy: -139.346 flat angles C4'-P-C4' energy: -144.284 flat angles P-C4'-P energy: -82.155 tors. eta vs tors. theta energy: -131.699 Dist. restrs. and SS energy: 15.056 (S_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: 103 Temperature: 1.150000 Total energy: -1763.856039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.856039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.358699 (E_RNA) where: Base-Base interactions energy: -1186.783 where: short stacking energy: -514.808 Base-Backbone interact. energy: 5.410 local terms energy: -585.985503 where: bonds (distance) C4'-P energy: -121.009 bonds (distance) P-C4' energy: -117.217 flat angles C4'-P-C4' energy: -132.361 flat angles P-C4'-P energy: -77.464 tors. eta vs tors. theta energy: -137.934 Dist. restrs. and SS energy: 3.503 (S_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: 103 Temperature: 1.200000 Total energy: -1488.707096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.199047 (E_RNA) where: Base-Base interactions energy: -956.283 where: short stacking energy: -419.598 Base-Backbone interact. energy: -3.238 local terms energy: -536.677226 where: bonds (distance) C4'-P energy: -126.517 bonds (distance) P-C4' energy: -110.867 flat angles C4'-P-C4' energy: -128.460 flat angles P-C4'-P energy: -80.652 tors. eta vs tors. theta energy: -90.181 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1389.546130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.546130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.765201 (E_RNA) where: Base-Base interactions energy: -859.491 where: short stacking energy: -361.758 Base-Backbone interact. energy: -0.972 local terms energy: -532.303054 where: bonds (distance) C4'-P energy: -123.369 bonds (distance) P-C4' energy: -116.551 flat angles C4'-P-C4' energy: -127.894 flat angles P-C4'-P energy: -86.822 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: 3.219 (S_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: 103 Temperature: 1.300000 Total energy: -1351.718551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.718551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.369424 (E_RNA) where: Base-Base interactions energy: -873.958 where: short stacking energy: -396.865 Base-Backbone interact. energy: 6.959 local terms energy: -503.369967 where: bonds (distance) C4'-P energy: -98.446 bonds (distance) P-C4' energy: -111.314 flat angles C4'-P-C4' energy: -119.423 flat angles P-C4'-P energy: -85.509 tors. eta vs tors. theta energy: -88.678 Dist. restrs. and SS energy: 18.651 (S_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: 103 Temperature: 1.350000 Total energy: -1245.712684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.712684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.827493 (E_RNA) where: Base-Base interactions energy: -812.809 where: short stacking energy: -341.086 Base-Backbone interact. energy: -0.676 local terms energy: -442.342715 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -136.696 flat angles C4'-P-C4' energy: -106.887 flat angles P-C4'-P energy: -70.459 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: 10.115 (S_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: 104 Temperature: 0.900000 Total energy: -2390.009365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.009365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.808046 (E_RNA) where: Base-Base interactions energy: -1655.913 where: short stacking energy: -683.888 Base-Backbone interact. energy: 2.525 local terms energy: -747.419671 where: bonds (distance) C4'-P energy: -136.642 bonds (distance) P-C4' energy: -136.124 flat angles C4'-P-C4' energy: -154.382 flat angles P-C4'-P energy: -99.540 tors. eta vs tors. theta energy: -220.731 Dist. restrs. and SS energy: 10.799 (S_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: -2240.769286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.769286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.496283 (E_RNA) where: Base-Base interactions energy: -1495.563 where: short stacking energy: -656.452 Base-Backbone interact. energy: -1.764 local terms energy: -746.169465 where: bonds (distance) C4'-P energy: -137.013 bonds (distance) P-C4' energy: -144.154 flat angles C4'-P-C4' energy: -155.320 flat angles P-C4'-P energy: -111.719 tors. eta vs tors. theta energy: -197.963 Dist. restrs. and SS energy: 2.727 (S_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: 104 Temperature: 1.000000 Total energy: -2089.487449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.487449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.999230 (E_RNA) where: Base-Base interactions energy: -1406.418 where: short stacking energy: -616.067 Base-Backbone interact. energy: 1.190 local terms energy: -687.770627 where: bonds (distance) C4'-P energy: -131.396 bonds (distance) P-C4' energy: -135.486 flat angles C4'-P-C4' energy: -155.707 flat angles P-C4'-P energy: -83.505 tors. eta vs tors. theta energy: -181.676 Dist. restrs. and SS energy: 3.512 (S_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: 104 Temperature: 1.050000 Total energy: -1933.592740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.592740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.833037 (E_RNA) where: Base-Base interactions energy: -1294.622 where: short stacking energy: -551.533 Base-Backbone interact. energy: -4.884 local terms energy: -647.327387 where: bonds (distance) C4'-P energy: -125.465 bonds (distance) P-C4' energy: -131.148 flat angles C4'-P-C4' energy: -136.294 flat angles P-C4'-P energy: -97.558 tors. eta vs tors. theta energy: -156.862 Dist. restrs. and SS energy: 13.240 (S_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: 104 Temperature: 1.100000 Total energy: -1756.242139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.242139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.539657 (E_RNA) where: Base-Base interactions energy: -1142.491 where: short stacking energy: -488.497 Base-Backbone interact. energy: -1.340 local terms energy: -622.708410 where: bonds (distance) C4'-P energy: -137.147 bonds (distance) P-C4' energy: -127.735 flat angles C4'-P-C4' energy: -142.183 flat angles P-C4'-P energy: -84.739 tors. eta vs tors. theta energy: -130.904 Dist. restrs. and SS energy: 10.298 (S_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: 104 Temperature: 1.150000 Total energy: -1775.791641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.791641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.960358 (E_RNA) where: Base-Base interactions energy: -1179.569 where: short stacking energy: -487.945 Base-Backbone interact. energy: -5.108 local terms energy: -595.283264 where: bonds (distance) C4'-P energy: -131.580 bonds (distance) P-C4' energy: -131.620 flat angles C4'-P-C4' energy: -119.886 flat angles P-C4'-P energy: -91.338 tors. eta vs tors. theta energy: -120.860 Dist. restrs. and SS energy: 4.169 (S_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: 104 Temperature: 1.200000 Total energy: -1515.207791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.207791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.455170 (E_RNA) where: Base-Base interactions energy: -981.934 where: short stacking energy: -441.534 Base-Backbone interact. energy: -2.037 local terms energy: -540.483837 where: bonds (distance) C4'-P energy: -119.661 bonds (distance) P-C4' energy: -124.224 flat angles C4'-P-C4' energy: -122.205 flat angles P-C4'-P energy: -75.424 tors. eta vs tors. theta energy: -98.969 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1387.017186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.017186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.267104 (E_RNA) where: Base-Base interactions energy: -903.424 where: short stacking energy: -371.516 Base-Backbone interact. energy: -2.306 local terms energy: -484.536415 where: bonds (distance) C4'-P energy: -121.134 bonds (distance) P-C4' energy: -119.719 flat angles C4'-P-C4' energy: -107.292 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 3.250 (S_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: 104 Temperature: 1.300000 Total energy: -1373.225947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.225947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.244000 (E_RNA) where: Base-Base interactions energy: -898.144 where: short stacking energy: -418.584 Base-Backbone interact. energy: 7.712 local terms energy: -502.812310 where: bonds (distance) C4'-P energy: -106.976 bonds (distance) P-C4' energy: -122.868 flat angles C4'-P-C4' energy: -115.131 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -104.402 Dist. restrs. and SS energy: 20.018 (S_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: 104 Temperature: 1.350000 Total energy: -1216.039021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.039021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.699026 (E_RNA) where: Base-Base interactions energy: -795.642 where: short stacking energy: -306.995 Base-Backbone interact. energy: -0.660 local terms energy: -438.396903 where: bonds (distance) C4'-P energy: -118.162 bonds (distance) P-C4' energy: -120.405 flat angles C4'-P-C4' energy: -82.621 flat angles P-C4'-P energy: -53.356 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 18.660 (S_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: 105 Temperature: 0.900000 Total energy: -2353.020855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.020855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.987936 (E_RNA) where: Base-Base interactions energy: -1626.384 where: short stacking energy: -678.162 Base-Backbone interact. energy: -1.289 local terms energy: -739.315242 where: bonds (distance) C4'-P energy: -143.695 bonds (distance) P-C4' energy: -134.191 flat angles C4'-P-C4' energy: -157.953 flat angles P-C4'-P energy: -98.253 tors. eta vs tors. theta energy: -205.223 Dist. restrs. and SS energy: 13.967 (S_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: -2191.463026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.463026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.559002 (E_RNA) where: Base-Base interactions energy: -1480.012 where: short stacking energy: -656.840 Base-Backbone interact. energy: -4.633 local terms energy: -709.914264 where: bonds (distance) C4'-P energy: -131.498 bonds (distance) P-C4' energy: -136.988 flat angles C4'-P-C4' energy: -147.935 flat angles P-C4'-P energy: -99.541 tors. eta vs tors. theta energy: -193.952 Dist. restrs. and SS energy: 3.096 (S_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: 105 Temperature: 1.000000 Total energy: -2106.057476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.057476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.827869 (E_RNA) where: Base-Base interactions energy: -1413.836 where: short stacking energy: -624.680 Base-Backbone interact. energy: -2.034 local terms energy: -692.958577 where: bonds (distance) C4'-P energy: -125.534 bonds (distance) P-C4' energy: -132.451 flat angles C4'-P-C4' energy: -159.560 flat angles P-C4'-P energy: -98.208 tors. eta vs tors. theta energy: -177.205 Dist. restrs. and SS energy: 2.770 (S_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: 105 Temperature: 1.050000 Total energy: -1904.868718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.868718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.985422 (E_RNA) where: Base-Base interactions energy: -1290.016 where: short stacking energy: -555.776 Base-Backbone interact. energy: -3.802 local terms energy: -624.166836 where: bonds (distance) C4'-P energy: -126.113 bonds (distance) P-C4' energy: -126.285 flat angles C4'-P-C4' energy: -134.356 flat angles P-C4'-P energy: -79.704 tors. eta vs tors. theta energy: -157.709 Dist. restrs. and SS energy: 13.117 (S_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: 105 Temperature: 1.100000 Total energy: -1776.082355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.082355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.269681 (E_RNA) where: Base-Base interactions energy: -1182.519 where: short stacking energy: -492.547 Base-Backbone interact. energy: 1.854 local terms energy: -603.604911 where: bonds (distance) C4'-P energy: -115.945 bonds (distance) P-C4' energy: -111.155 flat angles C4'-P-C4' energy: -147.691 flat angles P-C4'-P energy: -99.343 tors. eta vs tors. theta energy: -129.472 Dist. restrs. and SS energy: 8.187 (S_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: 105 Temperature: 1.150000 Total energy: -1812.053751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.053751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.095130 (E_RNA) where: Base-Base interactions energy: -1227.792 where: short stacking energy: -531.964 Base-Backbone interact. energy: -2.518 local terms energy: -586.785361 where: bonds (distance) C4'-P energy: -111.344 bonds (distance) P-C4' energy: -132.361 flat angles C4'-P-C4' energy: -117.440 flat angles P-C4'-P energy: -92.719 tors. eta vs tors. theta energy: -132.921 Dist. restrs. and SS energy: 5.041 (S_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: 105 Temperature: 1.200000 Total energy: -1493.449009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.449009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.516061 (E_RNA) where: Base-Base interactions energy: -952.942 where: short stacking energy: -424.667 Base-Backbone interact. energy: -0.340 local terms energy: -552.234029 where: bonds (distance) C4'-P energy: -116.219 bonds (distance) P-C4' energy: -123.460 flat angles C4'-P-C4' energy: -129.169 flat angles P-C4'-P energy: -85.071 tors. eta vs tors. theta energy: -98.315 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1465.415803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.415803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.038320 (E_RNA) where: Base-Base interactions energy: -930.630 where: short stacking energy: -420.102 Base-Backbone interact. energy: 0.782 local terms energy: -538.190181 where: bonds (distance) C4'-P energy: -117.858 bonds (distance) P-C4' energy: -97.911 flat angles C4'-P-C4' energy: -144.155 flat angles P-C4'-P energy: -62.125 tors. eta vs tors. theta energy: -116.140 Dist. restrs. and SS energy: 2.623 (S_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: 105 Temperature: 1.300000 Total energy: -1342.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.223255 (E_RNA) where: Base-Base interactions energy: -873.886 where: short stacking energy: -379.260 Base-Backbone interact. energy: 2.785 local terms energy: -483.122189 where: bonds (distance) C4'-P energy: -102.609 bonds (distance) P-C4' energy: -116.750 flat angles C4'-P-C4' energy: -119.529 flat angles P-C4'-P energy: -62.423 tors. eta vs tors. theta energy: -81.811 Dist. restrs. and SS energy: 11.842 (S_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: 105 Temperature: 1.350000 Total energy: -1300.647432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.647432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.502940 (E_RNA) where: Base-Base interactions energy: -833.653 where: short stacking energy: -363.279 Base-Backbone interact. energy: -2.230 local terms energy: -476.619709 where: bonds (distance) C4'-P energy: -125.944 bonds (distance) P-C4' energy: -106.785 flat angles C4'-P-C4' energy: -90.265 flat angles P-C4'-P energy: -68.222 tors. eta vs tors. theta energy: -85.404 Dist. restrs. and SS energy: 11.856 (S_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: 106 Temperature: 0.900000 Total energy: -2406.721862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.721862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.189612 (E_RNA) where: Base-Base interactions energy: -1653.598 where: short stacking energy: -685.058 Base-Backbone interact. energy: -0.954 local terms energy: -766.637515 where: bonds (distance) C4'-P energy: -151.094 bonds (distance) P-C4' energy: -143.840 flat angles C4'-P-C4' energy: -152.572 flat angles P-C4'-P energy: -102.547 tors. eta vs tors. theta energy: -216.584 Dist. restrs. and SS energy: 14.468 (S_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: -2210.404893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.404893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.577629 (E_RNA) where: Base-Base interactions energy: -1474.770 where: short stacking energy: -658.263 Base-Backbone interact. energy: -5.400 local terms energy: -735.408074 where: bonds (distance) C4'-P energy: -129.108 bonds (distance) P-C4' energy: -143.996 flat angles C4'-P-C4' energy: -154.427 flat angles P-C4'-P energy: -107.904 tors. eta vs tors. theta energy: -199.972 Dist. restrs. and SS energy: 5.173 (S_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: 106 Temperature: 1.000000 Total energy: -2099.480468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.480468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.953020 (E_RNA) where: Base-Base interactions energy: -1395.489 where: short stacking energy: -612.644 Base-Backbone interact. energy: -2.330 local terms energy: -704.134423 where: bonds (distance) C4'-P energy: -116.161 bonds (distance) P-C4' energy: -150.167 flat angles C4'-P-C4' energy: -152.886 flat angles P-C4'-P energy: -95.495 tors. eta vs tors. theta energy: -189.426 Dist. restrs. and SS energy: 2.473 (S_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: 106 Temperature: 1.050000 Total energy: -1952.738211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.738211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.000278 (E_RNA) where: Base-Base interactions energy: -1313.714 where: short stacking energy: -549.597 Base-Backbone interact. energy: -1.669 local terms energy: -650.617122 where: bonds (distance) C4'-P energy: -128.873 bonds (distance) P-C4' energy: -125.241 flat angles C4'-P-C4' energy: -148.885 flat angles P-C4'-P energy: -84.959 tors. eta vs tors. theta energy: -162.660 Dist. restrs. and SS energy: 13.262 (S_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: 106 Temperature: 1.100000 Total energy: -1831.507277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.507277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.333676 (E_RNA) where: Base-Base interactions energy: -1187.024 where: short stacking energy: -524.611 Base-Backbone interact. energy: -0.635 local terms energy: -647.674334 where: bonds (distance) C4'-P energy: -124.565 bonds (distance) P-C4' energy: -127.095 flat angles C4'-P-C4' energy: -147.696 flat angles P-C4'-P energy: -91.228 tors. eta vs tors. theta energy: -157.091 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1706.912552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.912552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.748699 (E_RNA) where: Base-Base interactions energy: -1121.884 where: short stacking energy: -481.437 Base-Backbone interact. energy: 0.088 local terms energy: -591.953496 where: bonds (distance) C4'-P energy: -121.788 bonds (distance) P-C4' energy: -134.657 flat angles C4'-P-C4' energy: -136.673 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -124.119 Dist. restrs. and SS energy: 6.836 (S_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: 106 Temperature: 1.200000 Total energy: -1528.997503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.997503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.952392 (E_RNA) where: Base-Base interactions energy: -995.243 where: short stacking energy: -430.112 Base-Backbone interact. energy: 4.988 local terms energy: -540.696683 where: bonds (distance) C4'-P energy: -112.539 bonds (distance) P-C4' energy: -135.002 flat angles C4'-P-C4' energy: -113.136 flat angles P-C4'-P energy: -81.115 tors. eta vs tors. theta energy: -98.905 Dist. restrs. and SS energy: 1.955 (S_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: 106 Temperature: 1.250000 Total energy: -1443.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.542607 (E_RNA) where: Base-Base interactions energy: -894.603 where: short stacking energy: -398.877 Base-Backbone interact. energy: -1.786 local terms energy: -557.153535 where: bonds (distance) C4'-P energy: -125.985 bonds (distance) P-C4' energy: -140.577 flat angles C4'-P-C4' energy: -107.613 flat angles P-C4'-P energy: -86.031 tors. eta vs tors. theta energy: -96.947 Dist. restrs. and SS energy: 9.791 (S_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: 106 Temperature: 1.300000 Total energy: -1331.526663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.526663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.402406 (E_RNA) where: Base-Base interactions energy: -856.173 where: short stacking energy: -364.125 Base-Backbone interact. energy: 2.742 local terms energy: -483.971152 where: bonds (distance) C4'-P energy: -99.496 bonds (distance) P-C4' energy: -122.205 flat angles C4'-P-C4' energy: -121.753 flat angles P-C4'-P energy: -62.018 tors. eta vs tors. theta energy: -78.500 Dist. restrs. and SS energy: 5.876 (S_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: -1285.959028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.959028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.527121 (E_RNA) where: Base-Base interactions energy: -878.573 where: short stacking energy: -355.888 Base-Backbone interact. energy: -1.466 local terms energy: -412.488446 where: bonds (distance) C4'-P energy: -96.864 bonds (distance) P-C4' energy: -83.956 flat angles C4'-P-C4' energy: -97.907 flat angles P-C4'-P energy: -66.696 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 6.568 (S_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: 107 Temperature: 0.900000 Total energy: -2381.507275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.043825 (E_RNA) where: Base-Base interactions energy: -1634.416 where: short stacking energy: -683.825 Base-Backbone interact. energy: 0.064 local terms energy: -758.690971 where: bonds (distance) C4'-P energy: -142.580 bonds (distance) P-C4' energy: -132.609 flat angles C4'-P-C4' energy: -162.662 flat angles P-C4'-P energy: -107.432 tors. eta vs tors. theta energy: -213.408 Dist. restrs. and SS energy: 11.537 (S_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: 107 Temperature: 0.950000 Total energy: -2176.443516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.443516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.077114 (E_RNA) where: Base-Base interactions energy: -1468.697 where: short stacking energy: -645.519 Base-Backbone interact. energy: -4.226 local terms energy: -710.153307 where: bonds (distance) C4'-P energy: -121.414 bonds (distance) P-C4' energy: -133.359 flat angles C4'-P-C4' energy: -160.284 flat angles P-C4'-P energy: -101.661 tors. eta vs tors. theta energy: -193.436 Dist. restrs. and SS energy: 6.634 (S_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: 107 Temperature: 1.000000 Total energy: -2072.359171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.359171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.355995 (E_RNA) where: Base-Base interactions energy: -1407.162 where: short stacking energy: -619.942 Base-Backbone interact. energy: -3.830 local terms energy: -664.363054 where: bonds (distance) C4'-P energy: -129.820 bonds (distance) P-C4' energy: -129.488 flat angles C4'-P-C4' energy: -142.744 flat angles P-C4'-P energy: -85.570 tors. eta vs tors. theta energy: -176.741 Dist. restrs. and SS energy: 2.997 (S_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: 107 Temperature: 1.050000 Total energy: -1919.161099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.161099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.753624 (E_RNA) where: Base-Base interactions energy: -1280.413 where: short stacking energy: -567.602 Base-Backbone interact. energy: -1.595 local terms energy: -650.745772 where: bonds (distance) C4'-P energy: -125.231 bonds (distance) P-C4' energy: -130.083 flat angles C4'-P-C4' energy: -146.496 flat angles P-C4'-P energy: -85.456 tors. eta vs tors. theta energy: -163.479 Dist. restrs. and SS energy: 13.593 (S_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: 107 Temperature: 1.100000 Total energy: -1871.271323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.271323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.141832 (E_RNA) where: Base-Base interactions energy: -1261.562 where: short stacking energy: -538.195 Base-Backbone interact. energy: -2.067 local terms energy: -613.512248 where: bonds (distance) C4'-P energy: -114.023 bonds (distance) P-C4' energy: -137.348 flat angles C4'-P-C4' energy: -135.338 flat angles P-C4'-P energy: -79.240 tors. eta vs tors. theta energy: -147.563 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1689.761292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.761292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.925878 (E_RNA) where: Base-Base interactions energy: -1126.976 where: short stacking energy: -473.088 Base-Backbone interact. energy: 1.152 local terms energy: -574.101818 where: bonds (distance) C4'-P energy: -117.510 bonds (distance) P-C4' energy: -139.694 flat angles C4'-P-C4' energy: -123.319 flat angles P-C4'-P energy: -73.585 tors. eta vs tors. theta energy: -119.993 Dist. restrs. and SS energy: 10.165 (S_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: -1562.173095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.173095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.340086 (E_RNA) where: Base-Base interactions energy: -1016.410 where: short stacking energy: -435.560 Base-Backbone interact. energy: -2.852 local terms energy: -545.078887 where: bonds (distance) C4'-P energy: -111.812 bonds (distance) P-C4' energy: -121.346 flat angles C4'-P-C4' energy: -125.158 flat angles P-C4'-P energy: -69.989 tors. eta vs tors. theta energy: -116.774 Dist. restrs. and SS energy: 2.167 (S_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: 107 Temperature: 1.250000 Total energy: -1432.123367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.123367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.127083 (E_RNA) where: Base-Base interactions energy: -902.791 where: short stacking energy: -391.261 Base-Backbone interact. energy: 2.552 local terms energy: -542.887882 where: bonds (distance) C4'-P energy: -93.547 bonds (distance) P-C4' energy: -135.707 flat angles C4'-P-C4' energy: -113.634 flat angles P-C4'-P energy: -99.148 tors. eta vs tors. theta energy: -100.852 Dist. restrs. and SS energy: 11.004 (S_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: 107 Temperature: 1.300000 Total energy: -1321.251992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.251992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.987709 (E_RNA) where: Base-Base interactions energy: -851.543 where: short stacking energy: -350.625 Base-Backbone interact. energy: 0.796 local terms energy: -482.239988 where: bonds (distance) C4'-P energy: -102.227 bonds (distance) P-C4' energy: -114.413 flat angles C4'-P-C4' energy: -110.669 flat angles P-C4'-P energy: -64.391 tors. eta vs tors. theta energy: -90.540 Dist. restrs. and SS energy: 11.736 (S_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: -1345.916855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.916855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.479164 (E_RNA) where: Base-Base interactions energy: -874.695 where: short stacking energy: -389.010 Base-Backbone interact. energy: -2.027 local terms energy: -479.756638 where: bonds (distance) C4'-P energy: -91.809 bonds (distance) P-C4' energy: -129.826 flat angles C4'-P-C4' energy: -103.440 flat angles P-C4'-P energy: -84.334 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: 10.562 (S_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: 108 Temperature: 0.900000 Total energy: -2396.543027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.543027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.067393 (E_RNA) where: Base-Base interactions energy: -1661.368 where: short stacking energy: -717.226 Base-Backbone interact. energy: -7.661 local terms energy: -742.038044 where: bonds (distance) C4'-P energy: -139.366 bonds (distance) P-C4' energy: -146.952 flat angles C4'-P-C4' energy: -142.853 flat angles P-C4'-P energy: -95.327 tors. eta vs tors. theta energy: -217.540 Dist. restrs. and SS energy: 14.524 (S_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: 108 Temperature: 0.950000 Total energy: -2232.101204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.101204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.517184 (E_RNA) where: Base-Base interactions energy: -1503.383 where: short stacking energy: -676.827 Base-Backbone interact. energy: -3.338 local terms energy: -732.796408 where: bonds (distance) C4'-P energy: -128.576 bonds (distance) P-C4' energy: -137.188 flat angles C4'-P-C4' energy: -158.619 flat angles P-C4'-P energy: -97.456 tors. eta vs tors. theta energy: -210.957 Dist. restrs. and SS energy: 7.416 (S_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: 108 Temperature: 1.000000 Total energy: -2067.286303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.286303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.693499 (E_RNA) where: Base-Base interactions energy: -1381.830 where: short stacking energy: -644.414 Base-Backbone interact. energy: 1.296 local terms energy: -690.159764 where: bonds (distance) C4'-P energy: -135.683 bonds (distance) P-C4' energy: -134.935 flat angles C4'-P-C4' energy: -145.374 flat angles P-C4'-P energy: -95.731 tors. eta vs tors. theta energy: -178.437 Dist. restrs. and SS energy: 3.407 (S_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: 108 Temperature: 1.050000 Total energy: -1966.902989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.902989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.300988 (E_RNA) where: Base-Base interactions energy: -1308.283 where: short stacking energy: -585.594 Base-Backbone interact. energy: -1.935 local terms energy: -668.082888 where: bonds (distance) C4'-P energy: -113.365 bonds (distance) P-C4' energy: -132.711 flat angles C4'-P-C4' energy: -154.306 flat angles P-C4'-P energy: -103.644 tors. eta vs tors. theta energy: -164.057 Dist. restrs. and SS energy: 11.398 (S_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: 108 Temperature: 1.100000 Total energy: -1897.056819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.056819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.634233 (E_RNA) where: Base-Base interactions energy: -1290.078 where: short stacking energy: -561.841 Base-Backbone interact. energy: -3.264 local terms energy: -611.291812 where: bonds (distance) C4'-P energy: -113.918 bonds (distance) P-C4' energy: -117.092 flat angles C4'-P-C4' energy: -142.987 flat angles P-C4'-P energy: -83.863 tors. eta vs tors. theta energy: -153.432 Dist. restrs. and SS energy: 7.577 (S_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: 108 Temperature: 1.150000 Total energy: -1663.005243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.005243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.044026 (E_RNA) where: Base-Base interactions energy: -1093.918 where: short stacking energy: -465.026 Base-Backbone interact. energy: -1.610 local terms energy: -574.515876 where: bonds (distance) C4'-P energy: -110.668 bonds (distance) P-C4' energy: -115.480 flat angles C4'-P-C4' energy: -142.625 flat angles P-C4'-P energy: -78.434 tors. eta vs tors. theta energy: -127.309 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1545.780473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.780473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.420430 (E_RNA) where: Base-Base interactions energy: -982.522 where: short stacking energy: -427.462 Base-Backbone interact. energy: 5.080 local terms energy: -569.978810 where: bonds (distance) C4'-P energy: -109.601 bonds (distance) P-C4' energy: -138.146 flat angles C4'-P-C4' energy: -114.427 flat angles P-C4'-P energy: -86.652 tors. eta vs tors. theta energy: -121.153 Dist. restrs. and SS energy: 1.640 (S_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: 108 Temperature: 1.250000 Total energy: -1452.939188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.939188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.275198 (E_RNA) where: Base-Base interactions energy: -911.952 where: short stacking energy: -392.065 Base-Backbone interact. energy: -1.707 local terms energy: -548.616148 where: bonds (distance) C4'-P energy: -116.221 bonds (distance) P-C4' energy: -140.094 flat angles C4'-P-C4' energy: -98.492 flat angles P-C4'-P energy: -98.255 tors. eta vs tors. theta energy: -95.554 Dist. restrs. and SS energy: 9.336 (S_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: 108 Temperature: 1.300000 Total energy: -1394.463160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.463160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.546111 (E_RNA) where: Base-Base interactions energy: -914.490 where: short stacking energy: -377.786 Base-Backbone interact. energy: 0.627 local terms energy: -488.682972 where: bonds (distance) C4'-P energy: -110.893 bonds (distance) P-C4' energy: -106.866 flat angles C4'-P-C4' energy: -113.239 flat angles P-C4'-P energy: -63.535 tors. eta vs tors. theta energy: -94.150 Dist. restrs. and SS energy: 8.083 (S_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: 108 Temperature: 1.350000 Total energy: -1310.548236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.548236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.378143 (E_RNA) where: Base-Base interactions energy: -857.241 where: short stacking energy: -363.111 Base-Backbone interact. energy: 2.227 local terms energy: -464.364322 where: bonds (distance) C4'-P energy: -97.960 bonds (distance) P-C4' energy: -103.799 flat angles C4'-P-C4' energy: -111.617 flat angles P-C4'-P energy: -70.071 tors. eta vs tors. theta energy: -80.917 Dist. restrs. and SS energy: 8.830 (S_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: 109 Temperature: 0.900000 Total energy: -2361.653380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.653380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.689129 (E_RNA) where: Base-Base interactions energy: -1639.287 where: short stacking energy: -677.339 Base-Backbone interact. energy: -4.653 local terms energy: -727.749880 where: bonds (distance) C4'-P energy: -134.281 bonds (distance) P-C4' energy: -138.038 flat angles C4'-P-C4' energy: -146.382 flat angles P-C4'-P energy: -99.648 tors. eta vs tors. theta energy: -209.401 Dist. restrs. and SS energy: 10.036 (S_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: 109 Temperature: 0.950000 Total energy: -2189.357771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.357771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.019801 (E_RNA) where: Base-Base interactions energy: -1469.956 where: short stacking energy: -637.152 Base-Backbone interact. energy: -2.558 local terms energy: -720.506139 where: bonds (distance) C4'-P energy: -139.177 bonds (distance) P-C4' energy: -144.687 flat angles C4'-P-C4' energy: -154.954 flat angles P-C4'-P energy: -96.608 tors. eta vs tors. theta energy: -185.080 Dist. restrs. and SS energy: 3.662 (S_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: 109 Temperature: 1.000000 Total energy: -2027.227701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.227701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.299937 (E_RNA) where: Base-Base interactions energy: -1338.151 where: short stacking energy: -607.305 Base-Backbone interact. energy: -2.557 local terms energy: -690.592347 where: bonds (distance) C4'-P energy: -123.731 bonds (distance) P-C4' energy: -134.016 flat angles C4'-P-C4' energy: -150.958 flat angles P-C4'-P energy: -108.433 tors. eta vs tors. theta energy: -173.454 Dist. restrs. and SS energy: 4.072 (S_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: 109 Temperature: 1.050000 Total energy: -1999.807857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.807857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.391924 (E_RNA) where: Base-Base interactions energy: -1328.178 where: short stacking energy: -558.986 Base-Backbone interact. energy: -4.747 local terms energy: -679.466350 where: bonds (distance) C4'-P energy: -128.394 bonds (distance) P-C4' energy: -124.168 flat angles C4'-P-C4' energy: -149.820 flat angles P-C4'-P energy: -106.976 tors. eta vs tors. theta energy: -170.108 Dist. restrs. and SS energy: 12.584 (S_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: 109 Temperature: 1.100000 Total energy: -1843.557604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.557604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.376032 (E_RNA) where: Base-Base interactions energy: -1235.527 where: short stacking energy: -501.431 Base-Backbone interact. energy: -3.418 local terms energy: -608.431577 where: bonds (distance) C4'-P energy: -109.432 bonds (distance) P-C4' energy: -139.817 flat angles C4'-P-C4' energy: -138.843 flat angles P-C4'-P energy: -82.666 tors. eta vs tors. theta energy: -137.674 Dist. restrs. and SS energy: 3.818 (S_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: 109 Temperature: 1.150000 Total energy: -1652.795453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.795453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.267828 (E_RNA) where: Base-Base interactions energy: -1080.229 where: short stacking energy: -437.999 Base-Backbone interact. energy: 3.794 local terms energy: -586.832055 where: bonds (distance) C4'-P energy: -127.293 bonds (distance) P-C4' energy: -134.813 flat angles C4'-P-C4' energy: -126.029 flat angles P-C4'-P energy: -90.167 tors. eta vs tors. theta energy: -108.531 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1520.605427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.605427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.951446 (E_RNA) where: Base-Base interactions energy: -980.825 where: short stacking energy: -448.253 Base-Backbone interact. energy: -0.423 local terms energy: -543.703136 where: bonds (distance) C4'-P energy: -99.280 bonds (distance) P-C4' energy: -124.100 flat angles C4'-P-C4' energy: -120.211 flat angles P-C4'-P energy: -85.717 tors. eta vs tors. theta energy: -114.395 Dist. restrs. and SS energy: 4.346 (S_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: 109 Temperature: 1.250000 Total energy: -1524.521064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.521064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.020701 (E_RNA) where: Base-Base interactions energy: -998.122 where: short stacking energy: -415.628 Base-Backbone interact. energy: -0.078 local terms energy: -538.819915 where: bonds (distance) C4'-P energy: -113.146 bonds (distance) P-C4' energy: -130.537 flat angles C4'-P-C4' energy: -106.297 flat angles P-C4'-P energy: -76.551 tors. eta vs tors. theta energy: -112.290 Dist. restrs. and SS energy: 12.500 (S_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: 109 Temperature: 1.300000 Total energy: -1470.437781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.437781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.848588 (E_RNA) where: Base-Base interactions energy: -964.796 where: short stacking energy: -427.601 Base-Backbone interact. energy: 0.176 local terms energy: -512.228550 where: bonds (distance) C4'-P energy: -90.228 bonds (distance) P-C4' energy: -119.099 flat angles C4'-P-C4' energy: -128.891 flat angles P-C4'-P energy: -79.373 tors. eta vs tors. theta energy: -94.638 Dist. restrs. and SS energy: 6.411 (S_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: 109 Temperature: 1.350000 Total energy: -1325.259735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.259735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.672663 (E_RNA) where: Base-Base interactions energy: -828.593 where: short stacking energy: -366.880 Base-Backbone interact. energy: 1.035 local terms energy: -513.115056 where: bonds (distance) C4'-P energy: -112.341 bonds (distance) P-C4' energy: -128.748 flat angles C4'-P-C4' energy: -123.107 flat angles P-C4'-P energy: -66.501 tors. eta vs tors. theta energy: -82.419 Dist. restrs. and SS energy: 15.413 (S_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: 110 Temperature: 0.900000 Total energy: -2386.645459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.645459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.993593 (E_RNA) where: Base-Base interactions energy: -1642.310 where: short stacking energy: -693.808 Base-Backbone interact. energy: -1.464 local terms energy: -752.219684 where: bonds (distance) C4'-P energy: -145.618 bonds (distance) P-C4' energy: -144.094 flat angles C4'-P-C4' energy: -149.334 flat angles P-C4'-P energy: -96.071 tors. eta vs tors. theta energy: -217.102 Dist. restrs. and SS energy: 9.348 (S_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: 110 Temperature: 0.950000 Total energy: -2226.916177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.916177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.851412 (E_RNA) where: Base-Base interactions energy: -1494.775 where: short stacking energy: -643.080 Base-Backbone interact. energy: -0.998 local terms energy: -738.078527 where: bonds (distance) C4'-P energy: -134.069 bonds (distance) P-C4' energy: -131.481 flat angles C4'-P-C4' energy: -155.985 flat angles P-C4'-P energy: -116.000 tors. eta vs tors. theta energy: -200.544 Dist. restrs. and SS energy: 6.935 (S_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: 110 Temperature: 1.000000 Total energy: -2049.235516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.235516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.668801 (E_RNA) where: Base-Base interactions energy: -1361.830 where: short stacking energy: -609.808 Base-Backbone interact. energy: -2.159 local terms energy: -688.680168 where: bonds (distance) C4'-P energy: -143.773 bonds (distance) P-C4' energy: -132.076 flat angles C4'-P-C4' energy: -133.674 flat angles P-C4'-P energy: -95.044 tors. eta vs tors. theta energy: -184.113 Dist. restrs. and SS energy: 3.433 (S_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: 110 Temperature: 1.050000 Total energy: -1991.292278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.292278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.665013 (E_RNA) where: Base-Base interactions energy: -1317.051 where: short stacking energy: -551.027 Base-Backbone interact. energy: -1.277 local terms energy: -685.337493 where: bonds (distance) C4'-P energy: -132.592 bonds (distance) P-C4' energy: -143.100 flat angles C4'-P-C4' energy: -152.180 flat angles P-C4'-P energy: -94.963 tors. eta vs tors. theta energy: -162.503 Dist. restrs. and SS energy: 12.373 (S_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: 110 Temperature: 1.100000 Total energy: -1876.396599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.396599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.869264 (E_RNA) where: Base-Base interactions energy: -1246.925 where: short stacking energy: -537.364 Base-Backbone interact. energy: -2.587 local terms energy: -631.357550 where: bonds (distance) C4'-P energy: -128.667 bonds (distance) P-C4' energy: -133.176 flat angles C4'-P-C4' energy: -140.469 flat angles P-C4'-P energy: -75.393 tors. eta vs tors. theta energy: -153.653 Dist. restrs. and SS energy: 4.473 (S_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: 110 Temperature: 1.150000 Total energy: -1641.260771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.260771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.928113 (E_RNA) where: Base-Base interactions energy: -1073.761 where: short stacking energy: -464.445 Base-Backbone interact. energy: -5.451 local terms energy: -570.716754 where: bonds (distance) C4'-P energy: -127.218 bonds (distance) P-C4' energy: -126.141 flat angles C4'-P-C4' energy: -120.568 flat angles P-C4'-P energy: -78.400 tors. eta vs tors. theta energy: -118.390 Dist. restrs. and SS energy: 8.667 (S_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: 110 Temperature: 1.200000 Total energy: -1583.940739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.940739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.757359 (E_RNA) where: Base-Base interactions energy: -1031.936 where: short stacking energy: -449.979 Base-Backbone interact. energy: -0.828 local terms energy: -560.993626 where: bonds (distance) C4'-P energy: -120.947 bonds (distance) P-C4' energy: -110.372 flat angles C4'-P-C4' energy: -127.384 flat angles P-C4'-P energy: -82.666 tors. eta vs tors. theta energy: -119.625 Dist. restrs. and SS energy: 9.817 (S_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: 110 Temperature: 1.250000 Total energy: -1464.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.099334 (E_RNA) where: Base-Base interactions energy: -942.591 where: short stacking energy: -408.277 Base-Backbone interact. energy: -2.783 local terms energy: -520.725196 where: bonds (distance) C4'-P energy: -109.543 bonds (distance) P-C4' energy: -107.251 flat angles C4'-P-C4' energy: -121.498 flat angles P-C4'-P energy: -73.215 tors. eta vs tors. theta energy: -109.218 Dist. restrs. and SS energy: 1.867 (S_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: 110 Temperature: 1.300000 Total energy: -1329.809091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.809091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.653665 (E_RNA) where: Base-Base interactions energy: -848.317 where: short stacking energy: -367.596 Base-Backbone interact. energy: 0.144 local terms energy: -489.480682 where: bonds (distance) C4'-P energy: -96.636 bonds (distance) P-C4' energy: -119.860 flat angles C4'-P-C4' energy: -123.019 flat angles P-C4'-P energy: -67.197 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 7.845 (S_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: 110 Temperature: 1.350000 Total energy: -1265.889848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.889848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.123589 (E_RNA) where: Base-Base interactions energy: -811.767 where: short stacking energy: -342.714 Base-Backbone interact. energy: -0.988 local terms energy: -466.369113 where: bonds (distance) C4'-P energy: -102.115 bonds (distance) P-C4' energy: -130.985 flat angles C4'-P-C4' energy: -97.547 flat angles P-C4'-P energy: -63.475 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 13.234 (S_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: 111 Temperature: 0.900000 Total energy: -2417.447082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.447082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.912012 (E_RNA) where: Base-Base interactions energy: -1697.436 where: short stacking energy: -704.644 Base-Backbone interact. energy: -5.270 local terms energy: -729.205787 where: bonds (distance) C4'-P energy: -137.211 bonds (distance) P-C4' energy: -130.680 flat angles C4'-P-C4' energy: -144.963 flat angles P-C4'-P energy: -109.903 tors. eta vs tors. theta energy: -206.449 Dist. restrs. and SS energy: 14.465 (S_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: -2189.605797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.605797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.628872 (E_RNA) where: Base-Base interactions energy: -1473.341 where: short stacking energy: -677.071 Base-Backbone interact. energy: -7.762 local terms energy: -712.525994 where: bonds (distance) C4'-P energy: -123.066 bonds (distance) P-C4' energy: -132.667 flat angles C4'-P-C4' energy: -147.655 flat angles P-C4'-P energy: -104.742 tors. eta vs tors. theta energy: -204.396 Dist. restrs. and SS energy: 4.023 (S_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: 111 Temperature: 1.000000 Total energy: -2053.821974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.821974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.960044 (E_RNA) where: Base-Base interactions energy: -1369.630 where: short stacking energy: -613.095 Base-Backbone interact. energy: -2.538 local terms energy: -684.791814 where: bonds (distance) C4'-P energy: -125.474 bonds (distance) P-C4' energy: -136.356 flat angles C4'-P-C4' energy: -158.143 flat angles P-C4'-P energy: -83.597 tors. eta vs tors. theta energy: -181.223 Dist. restrs. and SS energy: 3.138 (S_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: 111 Temperature: 1.050000 Total energy: -1951.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.249693 (E_RNA) where: Base-Base interactions energy: -1314.780 where: short stacking energy: -547.321 Base-Backbone interact. energy: -3.018 local terms energy: -644.451683 where: bonds (distance) C4'-P energy: -124.767 bonds (distance) P-C4' energy: -125.114 flat angles C4'-P-C4' energy: -145.924 flat angles P-C4'-P energy: -94.717 tors. eta vs tors. theta energy: -153.929 Dist. restrs. and SS energy: 10.684 (S_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: 111 Temperature: 1.100000 Total energy: -1887.609305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.609305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.478903 (E_RNA) where: Base-Base interactions energy: -1271.109 where: short stacking energy: -531.541 Base-Backbone interact. energy: -2.230 local terms energy: -618.139472 where: bonds (distance) C4'-P energy: -124.122 bonds (distance) P-C4' energy: -108.448 flat angles C4'-P-C4' energy: -146.049 flat angles P-C4'-P energy: -88.983 tors. eta vs tors. theta energy: -150.536 Dist. restrs. and SS energy: 3.870 (S_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: 111 Temperature: 1.150000 Total energy: -1654.829702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.829702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.152084 (E_RNA) where: Base-Base interactions energy: -1065.421 where: short stacking energy: -475.446 Base-Backbone interact. energy: -2.899 local terms energy: -600.832196 where: bonds (distance) C4'-P energy: -130.990 bonds (distance) P-C4' energy: -130.350 flat angles C4'-P-C4' energy: -146.104 flat angles P-C4'-P energy: -80.952 tors. eta vs tors. theta energy: -112.435 Dist. restrs. and SS energy: 14.322 (S_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: 111 Temperature: 1.200000 Total energy: -1548.195240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.195240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.126462 (E_RNA) where: Base-Base interactions energy: -1033.044 where: short stacking energy: -449.969 Base-Backbone interact. energy: -3.124 local terms energy: -517.959033 where: bonds (distance) C4'-P energy: -108.451 bonds (distance) P-C4' energy: -105.348 flat angles C4'-P-C4' energy: -123.476 flat angles P-C4'-P energy: -93.633 tors. eta vs tors. theta energy: -87.051 Dist. restrs. and SS energy: 5.931 (S_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: 111 Temperature: 1.250000 Total energy: -1461.041098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.041098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.497692 (E_RNA) where: Base-Base interactions energy: -933.423 where: short stacking energy: -411.148 Base-Backbone interact. energy: 2.461 local terms energy: -534.536030 where: bonds (distance) C4'-P energy: -92.126 bonds (distance) P-C4' energy: -125.351 flat angles C4'-P-C4' energy: -107.663 flat angles P-C4'-P energy: -95.486 tors. eta vs tors. theta energy: -113.910 Dist. restrs. and SS energy: 4.457 (S_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: 111 Temperature: 1.300000 Total energy: -1338.007176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.007176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.427753 (E_RNA) where: Base-Base interactions energy: -839.180 where: short stacking energy: -373.822 Base-Backbone interact. energy: -2.769 local terms energy: -500.478676 where: bonds (distance) C4'-P energy: -113.375 bonds (distance) P-C4' energy: -102.637 flat angles C4'-P-C4' energy: -128.699 flat angles P-C4'-P energy: -65.198 tors. eta vs tors. theta energy: -90.569 Dist. restrs. and SS energy: 4.421 (S_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: 111 Temperature: 1.350000 Total energy: -1250.498364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.498364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.551807 (E_RNA) where: Base-Base interactions energy: -803.407 where: short stacking energy: -366.812 Base-Backbone interact. energy: -3.640 local terms energy: -452.505310 where: bonds (distance) C4'-P energy: -105.099 bonds (distance) P-C4' energy: -127.424 flat angles C4'-P-C4' energy: -103.605 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: 9.053 (S_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: 112 Temperature: 0.900000 Total energy: -2414.268860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.268860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.199712 (E_RNA) where: Base-Base interactions energy: -1664.124 where: short stacking energy: -650.010 Base-Backbone interact. energy: -0.988 local terms energy: -758.087739 where: bonds (distance) C4'-P energy: -144.886 bonds (distance) P-C4' energy: -144.560 flat angles C4'-P-C4' energy: -158.005 flat angles P-C4'-P energy: -104.697 tors. eta vs tors. theta energy: -205.940 Dist. restrs. and SS energy: 8.931 (S_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: -2198.660526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.227028 (E_RNA) where: Base-Base interactions energy: -1464.423 where: short stacking energy: -620.925 Base-Backbone interact. energy: -3.616 local terms energy: -735.187138 where: bonds (distance) C4'-P energy: -136.295 bonds (distance) P-C4' energy: -131.143 flat angles C4'-P-C4' energy: -158.108 flat angles P-C4'-P energy: -116.212 tors. eta vs tors. theta energy: -193.428 Dist. restrs. and SS energy: 4.567 (S_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: 112 Temperature: 1.000000 Total energy: -2069.199573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.199573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.436015 (E_RNA) where: Base-Base interactions energy: -1369.382 where: short stacking energy: -631.008 Base-Backbone interact. energy: 0.874 local terms energy: -702.927274 where: bonds (distance) C4'-P energy: -141.351 bonds (distance) P-C4' energy: -133.479 flat angles C4'-P-C4' energy: -144.579 flat angles P-C4'-P energy: -93.538 tors. eta vs tors. theta energy: -189.980 Dist. restrs. and SS energy: 2.236 (S_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: 112 Temperature: 1.050000 Total energy: -1920.138990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.138990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.566538 (E_RNA) where: Base-Base interactions energy: -1289.870 where: short stacking energy: -565.830 Base-Backbone interact. energy: 1.882 local terms energy: -645.578158 where: bonds (distance) C4'-P energy: -133.353 bonds (distance) P-C4' energy: -123.050 flat angles C4'-P-C4' energy: -137.984 flat angles P-C4'-P energy: -91.100 tors. eta vs tors. theta energy: -160.092 Dist. restrs. and SS energy: 13.428 (S_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: 112 Temperature: 1.100000 Total energy: -1892.365081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.365081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.162317 (E_RNA) where: Base-Base interactions energy: -1281.904 where: short stacking energy: -525.616 Base-Backbone interact. energy: -0.634 local terms energy: -613.623743 where: bonds (distance) C4'-P energy: -123.664 bonds (distance) P-C4' energy: -136.182 flat angles C4'-P-C4' energy: -128.852 flat angles P-C4'-P energy: -80.899 tors. eta vs tors. theta energy: -144.025 Dist. restrs. and SS energy: 3.797 (S_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: 112 Temperature: 1.150000 Total energy: -1710.464977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.464977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.865362 (E_RNA) where: Base-Base interactions energy: -1134.112 where: short stacking energy: -510.789 Base-Backbone interact. energy: -4.450 local terms energy: -584.303680 where: bonds (distance) C4'-P energy: -113.196 bonds (distance) P-C4' energy: -127.362 flat angles C4'-P-C4' energy: -130.472 flat angles P-C4'-P energy: -78.148 tors. eta vs tors. theta energy: -135.126 Dist. restrs. and SS energy: 12.400 (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: 112 Temperature: 1.200000 Total energy: -1570.171758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.171758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.833242 (E_RNA) where: Base-Base interactions energy: -998.040 where: short stacking energy: -456.393 Base-Backbone interact. energy: 1.150 local terms energy: -576.943812 where: bonds (distance) C4'-P energy: -117.983 bonds (distance) P-C4' energy: -125.077 flat angles C4'-P-C4' energy: -132.884 flat angles P-C4'-P energy: -84.569 tors. eta vs tors. theta energy: -116.430 Dist. restrs. and SS energy: 3.661 (S_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: 112 Temperature: 1.250000 Total energy: -1472.284426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.284426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.749661 (E_RNA) where: Base-Base interactions energy: -946.211 where: short stacking energy: -410.862 Base-Backbone interact. energy: -2.021 local terms energy: -531.517747 where: bonds (distance) C4'-P energy: -130.229 bonds (distance) P-C4' energy: -129.751 flat angles C4'-P-C4' energy: -115.091 flat angles P-C4'-P energy: -63.425 tors. eta vs tors. theta energy: -93.022 Dist. restrs. and SS energy: 7.465 (S_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: 112 Temperature: 1.300000 Total energy: -1373.805873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.805873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.190985 (E_RNA) where: Base-Base interactions energy: -909.995 where: short stacking energy: -373.494 Base-Backbone interact. energy: -3.981 local terms energy: -472.215400 where: bonds (distance) C4'-P energy: -103.138 bonds (distance) P-C4' energy: -97.069 flat angles C4'-P-C4' energy: -122.751 flat angles P-C4'-P energy: -68.714 tors. eta vs tors. theta energy: -80.544 Dist. restrs. and SS energy: 12.385 (S_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: 112 Temperature: 1.350000 Total energy: -1297.355662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.355662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.699290 (E_RNA) where: Base-Base interactions energy: -841.540 where: short stacking energy: -362.459 Base-Backbone interact. energy: -3.160 local terms energy: -461.000046 where: bonds (distance) C4'-P energy: -100.993 bonds (distance) P-C4' energy: -102.598 flat angles C4'-P-C4' energy: -123.250 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 8.344 (S_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: 113 Temperature: 0.900000 Total energy: -2408.172900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.172900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.073816 (E_RNA) where: Base-Base interactions energy: -1677.676 where: short stacking energy: -684.454 Base-Backbone interact. energy: -3.924 local terms energy: -738.473376 where: bonds (distance) C4'-P energy: -126.176 bonds (distance) P-C4' energy: -142.853 flat angles C4'-P-C4' energy: -155.053 flat angles P-C4'-P energy: -98.046 tors. eta vs tors. theta energy: -216.346 Dist. restrs. and SS energy: 11.901 (S_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: -2203.663887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.663887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.654621 (E_RNA) where: Base-Base interactions energy: -1478.217 where: short stacking energy: -648.202 Base-Backbone interact. energy: 1.077 local terms energy: -732.514599 where: bonds (distance) C4'-P energy: -132.781 bonds (distance) P-C4' energy: -144.481 flat angles C4'-P-C4' energy: -166.657 flat angles P-C4'-P energy: -93.670 tors. eta vs tors. theta energy: -194.926 Dist. restrs. and SS energy: 5.991 (S_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: 113 Temperature: 1.000000 Total energy: -2062.974761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.974761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.937394 (E_RNA) where: Base-Base interactions energy: -1381.053 where: short stacking energy: -577.433 Base-Backbone interact. energy: -2.168 local terms energy: -681.716698 where: bonds (distance) C4'-P energy: -134.692 bonds (distance) P-C4' energy: -135.269 flat angles C4'-P-C4' energy: -144.757 flat angles P-C4'-P energy: -98.648 tors. eta vs tors. theta energy: -168.350 Dist. restrs. and SS energy: 1.963 (S_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: 113 Temperature: 1.050000 Total energy: -1922.352548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.352548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.035820 (E_RNA) where: Base-Base interactions energy: -1267.278 where: short stacking energy: -562.846 Base-Backbone interact. energy: -2.397 local terms energy: -662.361066 where: bonds (distance) C4'-P energy: -137.662 bonds (distance) P-C4' energy: -122.908 flat angles C4'-P-C4' energy: -138.615 flat angles P-C4'-P energy: -100.212 tors. eta vs tors. theta energy: -162.964 Dist. restrs. and SS energy: 9.683 (S_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: 113 Temperature: 1.100000 Total energy: -1904.614536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.614536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.383455 (E_RNA) where: Base-Base interactions energy: -1292.537 where: short stacking energy: -550.415 Base-Backbone interact. energy: -4.741 local terms energy: -613.105038 where: bonds (distance) C4'-P energy: -131.846 bonds (distance) P-C4' energy: -119.166 flat angles C4'-P-C4' energy: -135.806 flat angles P-C4'-P energy: -90.291 tors. eta vs tors. theta energy: -135.996 Dist. restrs. and SS energy: 5.769 (S_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: 113 Temperature: 1.150000 Total energy: -1684.740865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.740865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.775820 (E_RNA) where: Base-Base interactions energy: -1099.002 where: short stacking energy: -472.896 Base-Backbone interact. energy: 0.228 local terms energy: -601.001843 where: bonds (distance) C4'-P energy: -123.221 bonds (distance) P-C4' energy: -133.194 flat angles C4'-P-C4' energy: -132.198 flat angles P-C4'-P energy: -89.975 tors. eta vs tors. theta energy: -122.414 Dist. restrs. and SS energy: 15.035 (S_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: 113 Temperature: 1.200000 Total energy: -1654.835584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.835584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.136903 (E_RNA) where: Base-Base interactions energy: -1093.525 where: short stacking energy: -500.861 Base-Backbone interact. energy: -2.370 local terms energy: -561.242026 where: bonds (distance) C4'-P energy: -115.764 bonds (distance) P-C4' energy: -120.828 flat angles C4'-P-C4' energy: -126.099 flat angles P-C4'-P energy: -78.839 tors. eta vs tors. theta energy: -119.713 Dist. restrs. and SS energy: 2.301 (S_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: 113 Temperature: 1.250000 Total energy: -1512.664762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.664762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.582959 (E_RNA) where: Base-Base interactions energy: -996.273 where: short stacking energy: -422.544 Base-Backbone interact. energy: -2.175 local terms energy: -524.135542 where: bonds (distance) C4'-P energy: -98.489 bonds (distance) P-C4' energy: -116.418 flat angles C4'-P-C4' energy: -102.292 flat angles P-C4'-P energy: -101.992 tors. eta vs tors. theta energy: -104.944 Dist. restrs. and SS energy: 9.918 (S_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: 113 Temperature: 1.300000 Total energy: -1363.657971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.657971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.765791 (E_RNA) where: Base-Base interactions energy: -890.040 where: short stacking energy: -384.701 Base-Backbone interact. energy: 0.121 local terms energy: -484.846228 where: bonds (distance) C4'-P energy: -109.023 bonds (distance) P-C4' energy: -126.612 flat angles C4'-P-C4' energy: -112.932 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: 11.108 (S_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: 113 Temperature: 1.350000 Total energy: -1333.969528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.969528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.333120 (E_RNA) where: Base-Base interactions energy: -849.174 where: short stacking energy: -352.400 Base-Backbone interact. energy: -0.856 local terms energy: -495.303179 where: bonds (distance) C4'-P energy: -93.242 bonds (distance) P-C4' energy: -125.165 flat angles C4'-P-C4' energy: -114.032 flat angles P-C4'-P energy: -68.889 tors. eta vs tors. theta energy: -93.975 Dist. restrs. and SS energy: 11.364 (S_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: 114 Temperature: 0.900000 Total energy: -2429.375849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.375849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.909375 (E_RNA) where: Base-Base interactions energy: -1674.223 where: short stacking energy: -695.423 Base-Backbone interact. energy: -6.111 local terms energy: -761.575638 where: bonds (distance) C4'-P energy: -133.221 bonds (distance) P-C4' energy: -153.898 flat angles C4'-P-C4' energy: -159.709 flat angles P-C4'-P energy: -98.454 tors. eta vs tors. theta energy: -216.293 Dist. restrs. and SS energy: 12.534 (S_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: -2237.289535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.289535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.174345 (E_RNA) where: Base-Base interactions energy: -1522.684 where: short stacking energy: -650.935 Base-Backbone interact. energy: -2.987 local terms energy: -716.502469 where: bonds (distance) C4'-P energy: -128.820 bonds (distance) P-C4' energy: -130.267 flat angles C4'-P-C4' energy: -151.801 flat angles P-C4'-P energy: -101.558 tors. eta vs tors. theta energy: -204.057 Dist. restrs. and SS energy: 4.885 (S_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: 114 Temperature: 1.000000 Total energy: -2076.103574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.103574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.661590 (E_RNA) where: Base-Base interactions energy: -1409.699 where: short stacking energy: -633.131 Base-Backbone interact. energy: -2.514 local terms energy: -667.447935 where: bonds (distance) C4'-P energy: -126.506 bonds (distance) P-C4' energy: -132.303 flat angles C4'-P-C4' energy: -147.717 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -179.063 Dist. restrs. and SS energy: 3.558 (S_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: 114 Temperature: 1.050000 Total energy: -1954.491379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.491379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.408538 (E_RNA) where: Base-Base interactions energy: -1291.845 where: short stacking energy: -565.117 Base-Backbone interact. energy: -0.837 local terms energy: -671.725822 where: bonds (distance) C4'-P energy: -126.288 bonds (distance) P-C4' energy: -135.055 flat angles C4'-P-C4' energy: -143.175 flat angles P-C4'-P energy: -91.034 tors. eta vs tors. theta energy: -176.174 Dist. restrs. and SS energy: 9.917 (S_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: 114 Temperature: 1.100000 Total energy: -1928.713180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.713180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.702922 (E_RNA) where: Base-Base interactions energy: -1307.925 where: short stacking energy: -554.902 Base-Backbone interact. energy: -0.775 local terms energy: -624.002866 where: bonds (distance) C4'-P energy: -104.844 bonds (distance) P-C4' energy: -138.069 flat angles C4'-P-C4' energy: -142.785 flat angles P-C4'-P energy: -81.481 tors. eta vs tors. theta energy: -156.825 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1763.919291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.919291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.138639 (E_RNA) where: Base-Base interactions energy: -1182.764 where: short stacking energy: -503.607 Base-Backbone interact. energy: -1.006 local terms energy: -593.368624 where: bonds (distance) C4'-P energy: -117.984 bonds (distance) P-C4' energy: -119.045 flat angles C4'-P-C4' energy: -126.798 flat angles P-C4'-P energy: -83.253 tors. eta vs tors. theta energy: -146.288 Dist. restrs. and SS energy: 13.219 (S_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: 114 Temperature: 1.200000 Total energy: -1646.753666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.753666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.840929 (E_RNA) where: Base-Base interactions energy: -1112.063 where: short stacking energy: -474.843 Base-Backbone interact. energy: -0.898 local terms energy: -535.879325 where: bonds (distance) C4'-P energy: -113.397 bonds (distance) P-C4' energy: -118.319 flat angles C4'-P-C4' energy: -115.450 flat angles P-C4'-P energy: -79.700 tors. eta vs tors. theta energy: -109.012 Dist. restrs. and SS energy: 2.087 (S_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: 114 Temperature: 1.250000 Total energy: -1493.623666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.623666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.184700 (E_RNA) where: Base-Base interactions energy: -964.476 where: short stacking energy: -409.779 Base-Backbone interact. energy: 1.145 local terms energy: -542.853540 where: bonds (distance) C4'-P energy: -116.507 bonds (distance) P-C4' energy: -121.343 flat angles C4'-P-C4' energy: -113.299 flat angles P-C4'-P energy: -80.625 tors. eta vs tors. theta energy: -111.079 Dist. restrs. and SS energy: 12.561 (S_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: 114 Temperature: 1.300000 Total energy: -1426.641034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.641034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.566763 (E_RNA) where: Base-Base interactions energy: -926.522 where: short stacking energy: -414.483 Base-Backbone interact. energy: -1.580 local terms energy: -506.464774 where: bonds (distance) C4'-P energy: -113.862 bonds (distance) P-C4' energy: -108.377 flat angles C4'-P-C4' energy: -101.739 flat angles P-C4'-P energy: -81.654 tors. eta vs tors. theta energy: -100.834 Dist. restrs. and SS energy: 7.926 (S_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: 114 Temperature: 1.350000 Total energy: -1270.671033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.671033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.203939 (E_RNA) where: Base-Base interactions energy: -826.959 where: short stacking energy: -334.401 Base-Backbone interact. energy: 5.277 local terms energy: -465.521857 where: bonds (distance) C4'-P energy: -107.995 bonds (distance) P-C4' energy: -112.763 flat angles C4'-P-C4' energy: -110.193 flat angles P-C4'-P energy: -59.754 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 16.533 (S_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: 115 Temperature: 0.900000 Total energy: -2446.027007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.027007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.471334 (E_RNA) where: Base-Base interactions energy: -1689.848 where: short stacking energy: -690.439 Base-Backbone interact. energy: 1.622 local terms energy: -770.245313 where: bonds (distance) C4'-P energy: -133.698 bonds (distance) P-C4' energy: -155.991 flat angles C4'-P-C4' energy: -166.988 flat angles P-C4'-P energy: -105.831 tors. eta vs tors. theta energy: -207.736 Dist. restrs. and SS energy: 12.444 (S_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: 115 Temperature: 0.950000 Total energy: -2247.181973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.181973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.445415 (E_RNA) where: Base-Base interactions energy: -1522.572 where: short stacking energy: -654.998 Base-Backbone interact. energy: -4.508 local terms energy: -724.365475 where: bonds (distance) C4'-P energy: -117.741 bonds (distance) P-C4' energy: -139.048 flat angles C4'-P-C4' energy: -164.573 flat angles P-C4'-P energy: -105.125 tors. eta vs tors. theta energy: -197.878 Dist. restrs. and SS energy: 4.263 (S_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: 115 Temperature: 1.000000 Total energy: -2082.482156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.482156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.811654 (E_RNA) where: Base-Base interactions energy: -1405.680 where: short stacking energy: -629.163 Base-Backbone interact. energy: -4.747 local terms energy: -676.384993 where: bonds (distance) C4'-P energy: -105.091 bonds (distance) P-C4' energy: -133.638 flat angles C4'-P-C4' energy: -155.797 flat angles P-C4'-P energy: -96.141 tors. eta vs tors. theta energy: -185.718 Dist. restrs. and SS energy: 4.329 (S_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: -1923.742319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.742319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.718133 (E_RNA) where: Base-Base interactions energy: -1279.797 where: short stacking energy: -591.667 Base-Backbone interact. energy: 0.659 local terms energy: -659.579792 where: bonds (distance) C4'-P energy: -121.533 bonds (distance) P-C4' energy: -129.589 flat angles C4'-P-C4' energy: -149.541 flat angles P-C4'-P energy: -93.230 tors. eta vs tors. theta energy: -165.686 Dist. restrs. and SS energy: 14.976 (S_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: -1983.644186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.644186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.458523 (E_RNA) where: Base-Base interactions energy: -1347.656 where: short stacking energy: -571.470 Base-Backbone interact. energy: -3.623 local terms energy: -635.179771 where: bonds (distance) C4'-P energy: -123.989 bonds (distance) P-C4' energy: -116.236 flat angles C4'-P-C4' energy: -137.316 flat angles P-C4'-P energy: -84.551 tors. eta vs tors. theta energy: -173.087 Dist. restrs. and SS energy: 2.814 (S_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: 115 Temperature: 1.150000 Total energy: -1713.126852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.126852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.074629 (E_RNA) where: Base-Base interactions energy: -1163.898 where: short stacking energy: -495.549 Base-Backbone interact. energy: 2.251 local terms energy: -560.427357 where: bonds (distance) C4'-P energy: -118.850 bonds (distance) P-C4' energy: -114.994 flat angles C4'-P-C4' energy: -123.111 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -150.039 Dist. restrs. and SS energy: 8.948 (S_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: 115 Temperature: 1.200000 Total energy: -1582.646591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.646591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.076853 (E_RNA) where: Base-Base interactions energy: -1038.900 where: short stacking energy: -449.213 Base-Backbone interact. energy: -0.867 local terms energy: -547.309986 where: bonds (distance) C4'-P energy: -111.460 bonds (distance) P-C4' energy: -111.119 flat angles C4'-P-C4' energy: -128.868 flat angles P-C4'-P energy: -82.281 tors. eta vs tors. theta energy: -113.582 Dist. restrs. and SS energy: 4.430 (S_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: 115 Temperature: 1.250000 Total energy: -1492.723700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.723700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.852568 (E_RNA) where: Base-Base interactions energy: -990.637 where: short stacking energy: -436.900 Base-Backbone interact. energy: 1.374 local terms energy: -510.589522 where: bonds (distance) C4'-P energy: -94.263 bonds (distance) P-C4' energy: -118.808 flat angles C4'-P-C4' energy: -121.075 flat angles P-C4'-P energy: -60.102 tors. eta vs tors. theta energy: -116.343 Dist. restrs. and SS energy: 7.129 (S_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: -1399.128011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.128011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.793839 (E_RNA) where: Base-Base interactions energy: -915.156 where: short stacking energy: -388.603 Base-Backbone interact. energy: 1.313 local terms energy: -489.950740 where: bonds (distance) C4'-P energy: -121.897 bonds (distance) P-C4' energy: -104.081 flat angles C4'-P-C4' energy: -126.384 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -91.918 Dist. restrs. and SS energy: 4.666 (S_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: 115 Temperature: 1.350000 Total energy: -1155.981496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.981496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.830020 (E_RNA) where: Base-Base interactions energy: -739.074 where: short stacking energy: -343.751 Base-Backbone interact. energy: -0.649 local terms energy: -436.107451 where: bonds (distance) C4'-P energy: -98.710 bonds (distance) P-C4' energy: -121.934 flat angles C4'-P-C4' energy: -87.317 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: 19.849 (S_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: 116 Temperature: 0.900000 Total energy: -2463.979899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.979899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.965479 (E_RNA) where: Base-Base interactions energy: -1700.567 where: short stacking energy: -703.121 Base-Backbone interact. energy: -5.267 local terms energy: -772.131783 where: bonds (distance) C4'-P energy: -149.017 bonds (distance) P-C4' energy: -133.585 flat angles C4'-P-C4' energy: -157.937 flat angles P-C4'-P energy: -112.875 tors. eta vs tors. theta energy: -218.717 Dist. restrs. and SS energy: 13.986 (S_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: 116 Temperature: 0.950000 Total energy: -2237.134806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.518863 (E_RNA) where: Base-Base interactions energy: -1512.308 where: short stacking energy: -621.865 Base-Backbone interact. energy: -4.578 local terms energy: -724.632206 where: bonds (distance) C4'-P energy: -130.670 bonds (distance) P-C4' energy: -142.926 flat angles C4'-P-C4' energy: -160.125 flat angles P-C4'-P energy: -99.301 tors. eta vs tors. theta energy: -191.610 Dist. restrs. and SS energy: 4.384 (S_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: 116 Temperature: 1.000000 Total energy: -2107.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.861227 (E_RNA) where: Base-Base interactions energy: -1400.291 where: short stacking energy: -615.489 Base-Backbone interact. energy: -1.093 local terms energy: -707.477326 where: bonds (distance) C4'-P energy: -142.109 bonds (distance) P-C4' energy: -118.463 flat angles C4'-P-C4' energy: -147.926 flat angles P-C4'-P energy: -111.285 tors. eta vs tors. theta energy: -187.694 Dist. restrs. and SS energy: 1.731 (S_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: -1858.131954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.131954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.912015 (E_RNA) where: Base-Base interactions energy: -1248.341 where: short stacking energy: -538.331 Base-Backbone interact. energy: -1.678 local terms energy: -627.893155 where: bonds (distance) C4'-P energy: -107.011 bonds (distance) P-C4' energy: -139.114 flat angles C4'-P-C4' energy: -133.674 flat angles P-C4'-P energy: -86.133 tors. eta vs tors. theta energy: -161.961 Dist. restrs. and SS energy: 19.780 (S_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: -1911.608116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.608116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.304030 (E_RNA) where: Base-Base interactions energy: -1283.273 where: short stacking energy: -544.167 Base-Backbone interact. energy: -6.860 local terms energy: -624.171255 where: bonds (distance) C4'-P energy: -130.675 bonds (distance) P-C4' energy: -122.181 flat angles C4'-P-C4' energy: -127.397 flat angles P-C4'-P energy: -93.117 tors. eta vs tors. theta energy: -150.801 Dist. restrs. and SS energy: 2.696 (S_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: 116 Temperature: 1.150000 Total energy: -1789.056387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.056387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.204831 (E_RNA) where: Base-Base interactions energy: -1182.288 where: short stacking energy: -506.431 Base-Backbone interact. energy: -3.462 local terms energy: -609.454914 where: bonds (distance) C4'-P energy: -116.565 bonds (distance) P-C4' energy: -126.306 flat angles C4'-P-C4' energy: -126.180 flat angles P-C4'-P energy: -94.228 tors. eta vs tors. theta energy: -146.176 Dist. restrs. and SS energy: 6.148 (S_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: 116 Temperature: 1.200000 Total energy: -1593.310383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.310383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.694172 (E_RNA) where: Base-Base interactions energy: -1048.583 where: short stacking energy: -478.220 Base-Backbone interact. energy: -0.595 local terms energy: -549.515982 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -123.499 flat angles C4'-P-C4' energy: -137.295 flat angles P-C4'-P energy: -89.969 tors. eta vs tors. theta energy: -125.745 Dist. restrs. and SS energy: 5.384 (S_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: 116 Temperature: 1.250000 Total energy: -1521.547223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.547223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.909712 (E_RNA) where: Base-Base interactions energy: -1014.754 where: short stacking energy: -454.573 Base-Backbone interact. energy: 1.095 local terms energy: -513.250880 where: bonds (distance) C4'-P energy: -103.573 bonds (distance) P-C4' energy: -112.708 flat angles C4'-P-C4' energy: -122.117 flat angles P-C4'-P energy: -61.142 tors. eta vs tors. theta energy: -113.712 Dist. restrs. and SS energy: 5.362 (S_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: -1393.409180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.409180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.906597 (E_RNA) where: Base-Base interactions energy: -873.505 where: short stacking energy: -385.396 Base-Backbone interact. energy: 0.561 local terms energy: -526.963102 where: bonds (distance) C4'-P energy: -110.842 bonds (distance) P-C4' energy: -127.433 flat angles C4'-P-C4' energy: -124.314 flat angles P-C4'-P energy: -65.023 tors. eta vs tors. theta energy: -99.351 Dist. restrs. and SS energy: 6.497 (S_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: 116 Temperature: 1.350000 Total energy: -1234.296696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.296696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.492128 (E_RNA) where: Base-Base interactions energy: -761.680 where: short stacking energy: -334.030 Base-Backbone interact. energy: -2.448 local terms energy: -489.364859 where: bonds (distance) C4'-P energy: -109.067 bonds (distance) P-C4' energy: -97.172 flat angles C4'-P-C4' energy: -124.693 flat angles P-C4'-P energy: -79.491 tors. eta vs tors. theta energy: -78.941 Dist. restrs. and SS energy: 19.195 (S_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: 117 Temperature: 0.900000 Total energy: -2447.913363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.913363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.162475 (E_RNA) where: Base-Base interactions energy: -1716.434 where: short stacking energy: -681.740 Base-Backbone interact. energy: -4.088 local terms energy: -739.640641 where: bonds (distance) C4'-P energy: -146.940 bonds (distance) P-C4' energy: -133.145 flat angles C4'-P-C4' energy: -147.278 flat angles P-C4'-P energy: -104.642 tors. eta vs tors. theta energy: -207.636 Dist. restrs. and SS energy: 12.249 (S_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: 117 Temperature: 0.950000 Total energy: -2209.963905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.963905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.514618 (E_RNA) where: Base-Base interactions energy: -1490.911 where: short stacking energy: -621.399 Base-Backbone interact. energy: -0.721 local terms energy: -726.881838 where: bonds (distance) C4'-P energy: -134.083 bonds (distance) P-C4' energy: -142.377 flat angles C4'-P-C4' energy: -153.785 flat angles P-C4'-P energy: -100.329 tors. eta vs tors. theta energy: -196.308 Dist. restrs. and SS energy: 8.551 (S_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: 117 Temperature: 1.000000 Total energy: -2088.452311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.452311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.886335 (E_RNA) where: Base-Base interactions energy: -1394.877 where: short stacking energy: -631.356 Base-Backbone interact. energy: 0.646 local terms energy: -696.654946 where: bonds (distance) C4'-P energy: -134.946 bonds (distance) P-C4' energy: -133.241 flat angles C4'-P-C4' energy: -154.394 flat angles P-C4'-P energy: -87.600 tors. eta vs tors. theta energy: -186.473 Dist. restrs. and SS energy: 2.434 (S_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: -1964.381889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.381889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.869550 (E_RNA) where: Base-Base interactions energy: -1349.611 where: short stacking energy: -568.853 Base-Backbone interact. energy: 3.688 local terms energy: -620.947036 where: bonds (distance) C4'-P energy: -122.997 bonds (distance) P-C4' energy: -124.869 flat angles C4'-P-C4' energy: -126.905 flat angles P-C4'-P energy: -98.745 tors. eta vs tors. theta energy: -147.431 Dist. restrs. and SS energy: 2.488 (S_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: -1766.663512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.663512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.601621 (E_RNA) where: Base-Base interactions energy: -1182.864 where: short stacking energy: -520.965 Base-Backbone interact. energy: -0.486 local terms energy: -596.251478 where: bonds (distance) C4'-P energy: -118.736 bonds (distance) P-C4' energy: -120.526 flat angles C4'-P-C4' energy: -127.476 flat angles P-C4'-P energy: -90.315 tors. eta vs tors. theta energy: -139.199 Dist. restrs. and SS energy: 12.938 (S_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: 117 Temperature: 1.150000 Total energy: -1677.162768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.162768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.621463 (E_RNA) where: Base-Base interactions energy: -1083.763 where: short stacking energy: -499.797 Base-Backbone interact. energy: -3.537 local terms energy: -595.321086 where: bonds (distance) C4'-P energy: -130.556 bonds (distance) P-C4' energy: -113.968 flat angles C4'-P-C4' energy: -123.354 flat angles P-C4'-P energy: -82.834 tors. eta vs tors. theta energy: -144.608 Dist. restrs. and SS energy: 5.459 (S_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: 117 Temperature: 1.200000 Total energy: -1640.931048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.931048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.134639 (E_RNA) where: Base-Base interactions energy: -1108.572 where: short stacking energy: -446.755 Base-Backbone interact. energy: 0.835 local terms energy: -541.397836 where: bonds (distance) C4'-P energy: -106.864 bonds (distance) P-C4' energy: -114.986 flat angles C4'-P-C4' energy: -117.401 flat angles P-C4'-P energy: -74.433 tors. eta vs tors. theta energy: -127.713 Dist. restrs. and SS energy: 8.204 (S_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: 117 Temperature: 1.250000 Total energy: -1490.532851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.532851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.564383 (E_RNA) where: Base-Base interactions energy: -975.365 where: short stacking energy: -411.638 Base-Backbone interact. energy: -1.441 local terms energy: -517.758408 where: bonds (distance) C4'-P energy: -122.552 bonds (distance) P-C4' energy: -118.685 flat angles C4'-P-C4' energy: -106.261 flat angles P-C4'-P energy: -72.694 tors. eta vs tors. theta energy: -97.567 Dist. restrs. and SS energy: 4.032 (S_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: -1372.153479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.153479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.532467 (E_RNA) where: Base-Base interactions energy: -864.719 where: short stacking energy: -380.321 Base-Backbone interact. energy: 2.592 local terms energy: -521.405649 where: bonds (distance) C4'-P energy: -102.517 bonds (distance) P-C4' energy: -131.513 flat angles C4'-P-C4' energy: -117.805 flat angles P-C4'-P energy: -83.304 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: 11.379 (S_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: 117 Temperature: 1.350000 Total energy: -1290.432943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.432943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.047990 (E_RNA) where: Base-Base interactions energy: -830.238 where: short stacking energy: -370.343 Base-Backbone interact. energy: -1.589 local terms energy: -474.221572 where: bonds (distance) C4'-P energy: -100.128 bonds (distance) P-C4' energy: -86.186 flat angles C4'-P-C4' energy: -119.216 flat angles P-C4'-P energy: -73.160 tors. eta vs tors. theta energy: -95.532 Dist. restrs. and SS energy: 15.615 (S_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: 118 Temperature: 0.900000 Total energy: -2433.512548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.512548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.941132 (E_RNA) where: Base-Base interactions energy: -1716.323 where: short stacking energy: -714.209 Base-Backbone interact. energy: -4.503 local terms energy: -724.115106 where: bonds (distance) C4'-P energy: -138.696 bonds (distance) P-C4' energy: -134.245 flat angles C4'-P-C4' energy: -148.483 flat angles P-C4'-P energy: -92.458 tors. eta vs tors. theta energy: -210.234 Dist. restrs. and SS energy: 11.429 (S_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: 118 Temperature: 0.950000 Total energy: -2256.578008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.578008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.367067 (E_RNA) where: Base-Base interactions energy: -1538.586 where: short stacking energy: -670.914 Base-Backbone interact. energy: -2.075 local terms energy: -727.706832 where: bonds (distance) C4'-P energy: -144.177 bonds (distance) P-C4' energy: -122.453 flat angles C4'-P-C4' energy: -152.646 flat angles P-C4'-P energy: -106.391 tors. eta vs tors. theta energy: -202.039 Dist. restrs. and SS energy: 11.789 (S_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: 118 Temperature: 1.000000 Total energy: -2119.386079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.386079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.421201 (E_RNA) where: Base-Base interactions energy: -1409.411 where: short stacking energy: -602.659 Base-Backbone interact. energy: -2.142 local terms energy: -710.868612 where: bonds (distance) C4'-P energy: -137.065 bonds (distance) P-C4' energy: -138.767 flat angles C4'-P-C4' energy: -159.362 flat angles P-C4'-P energy: -93.519 tors. eta vs tors. theta energy: -182.156 Dist. restrs. and SS energy: 3.035 (S_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: -2037.587961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.587961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.850207 (E_RNA) where: Base-Base interactions energy: -1362.467 where: short stacking energy: -607.727 Base-Backbone interact. energy: -0.754 local terms energy: -677.628690 where: bonds (distance) C4'-P energy: -110.743 bonds (distance) P-C4' energy: -143.510 flat angles C4'-P-C4' energy: -153.646 flat angles P-C4'-P energy: -90.051 tors. eta vs tors. theta energy: -179.679 Dist. restrs. and SS energy: 3.262 (S_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: 118 Temperature: 1.100000 Total energy: -1784.032241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.032241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.110344 (E_RNA) where: Base-Base interactions energy: -1177.413 where: short stacking energy: -549.036 Base-Backbone interact. energy: 0.873 local terms energy: -611.570343 where: bonds (distance) C4'-P energy: -117.012 bonds (distance) P-C4' energy: -123.420 flat angles C4'-P-C4' energy: -133.684 flat angles P-C4'-P energy: -95.303 tors. eta vs tors. theta energy: -142.151 Dist. restrs. and SS energy: 4.078 (S_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: 118 Temperature: 1.150000 Total energy: -1690.192186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.192186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.467319 (E_RNA) where: Base-Base interactions energy: -1119.340 where: short stacking energy: -465.962 Base-Backbone interact. energy: -0.426 local terms energy: -582.701930 where: bonds (distance) C4'-P energy: -144.847 bonds (distance) P-C4' energy: -100.212 flat angles C4'-P-C4' energy: -136.710 flat angles P-C4'-P energy: -77.909 tors. eta vs tors. theta energy: -123.024 Dist. restrs. and SS energy: 12.275 (S_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: 118 Temperature: 1.200000 Total energy: -1605.445615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.445615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.814460 (E_RNA) where: Base-Base interactions energy: -1042.956 where: short stacking energy: -457.461 Base-Backbone interact. energy: -1.815 local terms energy: -568.044127 where: bonds (distance) C4'-P energy: -114.005 bonds (distance) P-C4' energy: -135.887 flat angles C4'-P-C4' energy: -135.417 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -125.527 Dist. restrs. and SS energy: 7.369 (S_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: 118 Temperature: 1.250000 Total energy: -1510.420790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.420790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.863417 (E_RNA) where: Base-Base interactions energy: -989.549 where: short stacking energy: -429.939 Base-Backbone interact. energy: -3.689 local terms energy: -520.625260 where: bonds (distance) C4'-P energy: -108.930 bonds (distance) P-C4' energy: -107.717 flat angles C4'-P-C4' energy: -121.499 flat angles P-C4'-P energy: -74.679 tors. eta vs tors. theta energy: -107.800 Dist. restrs. and SS energy: 3.443 (S_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: -1402.688279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.688279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.975735 (E_RNA) where: Base-Base interactions energy: -889.179 where: short stacking energy: -388.830 Base-Backbone interact. energy: -0.784 local terms energy: -520.012317 where: bonds (distance) C4'-P energy: -109.659 bonds (distance) P-C4' energy: -123.550 flat angles C4'-P-C4' energy: -115.848 flat angles P-C4'-P energy: -87.652 tors. eta vs tors. theta energy: -83.303 Dist. restrs. and SS energy: 7.287 (S_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: 118 Temperature: 1.350000 Total energy: -1271.219217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.219217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.770730 (E_RNA) where: Base-Base interactions energy: -815.615 where: short stacking energy: -350.421 Base-Backbone interact. energy: 3.517 local terms energy: -472.671881 where: bonds (distance) C4'-P energy: -113.125 bonds (distance) P-C4' energy: -106.014 flat angles C4'-P-C4' energy: -112.696 flat angles P-C4'-P energy: -71.164 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: 13.552 (S_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: 119 Temperature: 0.900000 Total energy: -2446.119695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.119695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.300413 (E_RNA) where: Base-Base interactions energy: -1705.187 where: short stacking energy: -730.807 Base-Backbone interact. energy: -3.646 local terms energy: -748.467536 where: bonds (distance) C4'-P energy: -129.124 bonds (distance) P-C4' energy: -137.607 flat angles C4'-P-C4' energy: -152.232 flat angles P-C4'-P energy: -109.163 tors. eta vs tors. theta energy: -220.342 Dist. restrs. and SS energy: 11.181 (S_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: 119 Temperature: 0.950000 Total energy: -2219.072848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.072848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.157557 (E_RNA) where: Base-Base interactions energy: -1500.936 where: short stacking energy: -647.064 Base-Backbone interact. energy: -2.610 local terms energy: -726.611305 where: bonds (distance) C4'-P energy: -132.870 bonds (distance) P-C4' energy: -124.946 flat angles C4'-P-C4' energy: -161.649 flat angles P-C4'-P energy: -95.449 tors. eta vs tors. theta energy: -211.697 Dist. restrs. and SS energy: 11.085 (S_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: 119 Temperature: 1.000000 Total energy: -2104.397110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.397110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.104140 (E_RNA) where: Base-Base interactions energy: -1436.256 where: short stacking energy: -667.779 Base-Backbone interact. energy: 2.983 local terms energy: -674.831260 where: bonds (distance) C4'-P energy: -113.113 bonds (distance) P-C4' energy: -128.805 flat angles C4'-P-C4' energy: -153.547 flat angles P-C4'-P energy: -85.000 tors. eta vs tors. theta energy: -194.367 Dist. restrs. and SS energy: 3.707 (S_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: -2018.459901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.459901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.730294 (E_RNA) where: Base-Base interactions energy: -1348.125 where: short stacking energy: -597.933 Base-Backbone interact. energy: -3.415 local terms energy: -670.189738 where: bonds (distance) C4'-P energy: -128.432 bonds (distance) P-C4' energy: -141.123 flat angles C4'-P-C4' energy: -139.462 flat angles P-C4'-P energy: -89.182 tors. eta vs tors. theta energy: -171.991 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1759.931002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.931002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.557025 (E_RNA) where: Base-Base interactions energy: -1122.736 where: short stacking energy: -480.260 Base-Backbone interact. energy: -0.941 local terms energy: -639.880430 where: bonds (distance) C4'-P energy: -135.071 bonds (distance) P-C4' energy: -126.871 flat angles C4'-P-C4' energy: -144.393 flat angles P-C4'-P energy: -91.538 tors. eta vs tors. theta energy: -142.007 Dist. restrs. and SS energy: 3.626 (S_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: 119 Temperature: 1.150000 Total energy: -1677.982756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.982756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.882328 (E_RNA) where: Base-Base interactions energy: -1096.872 where: short stacking energy: -445.481 Base-Backbone interact. energy: -5.518 local terms energy: -592.492400 where: bonds (distance) C4'-P energy: -123.832 bonds (distance) P-C4' energy: -132.237 flat angles C4'-P-C4' energy: -134.315 flat angles P-C4'-P energy: -80.846 tors. eta vs tors. theta energy: -121.262 Dist. restrs. and SS energy: 16.900 (S_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: 119 Temperature: 1.200000 Total energy: -1652.886530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.886530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.232609 (E_RNA) where: Base-Base interactions energy: -1077.017 where: short stacking energy: -466.962 Base-Backbone interact. energy: -0.577 local terms energy: -580.638583 where: bonds (distance) C4'-P energy: -120.865 bonds (distance) P-C4' energy: -122.105 flat angles C4'-P-C4' energy: -126.663 flat angles P-C4'-P energy: -82.698 tors. eta vs tors. theta energy: -128.308 Dist. restrs. and SS energy: 5.346 (S_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: 119 Temperature: 1.250000 Total energy: -1547.188629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.188629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.069212 (E_RNA) where: Base-Base interactions energy: -985.953 where: short stacking energy: -435.458 Base-Backbone interact. energy: -3.232 local terms energy: -565.884739 where: bonds (distance) C4'-P energy: -113.415 bonds (distance) P-C4' energy: -127.653 flat angles C4'-P-C4' energy: -117.939 flat angles P-C4'-P energy: -88.057 tors. eta vs tors. theta energy: -118.821 Dist. restrs. and SS energy: 7.881 (S_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: -1419.508287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.508287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.055346 (E_RNA) where: Base-Base interactions energy: -899.987 where: short stacking energy: -380.853 Base-Backbone interact. energy: 4.493 local terms energy: -530.561602 where: bonds (distance) C4'-P energy: -122.426 bonds (distance) P-C4' energy: -134.359 flat angles C4'-P-C4' energy: -121.601 flat angles P-C4'-P energy: -71.357 tors. eta vs tors. theta energy: -80.819 Dist. restrs. and SS energy: 6.547 (S_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: 119 Temperature: 1.350000 Total energy: -1329.468038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.468038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.386013 (E_RNA) where: Base-Base interactions energy: -909.859 where: short stacking energy: -366.707 Base-Backbone interact. energy: 4.832 local terms energy: -443.358871 where: bonds (distance) C4'-P energy: -80.569 bonds (distance) P-C4' energy: -103.221 flat angles C4'-P-C4' energy: -112.587 flat angles P-C4'-P energy: -61.467 tors. eta vs tors. theta energy: -85.514 Dist. restrs. and SS energy: 18.918 (S_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: 120 Temperature: 0.900000 Total energy: -2459.680437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.680437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.444088 (E_RNA) where: Base-Base interactions energy: -1680.813 where: short stacking energy: -716.309 Base-Backbone interact. energy: -3.683 local terms energy: -784.947899 where: bonds (distance) C4'-P energy: -137.413 bonds (distance) P-C4' energy: -131.578 flat angles C4'-P-C4' energy: -166.998 flat angles P-C4'-P energy: -121.729 tors. eta vs tors. theta energy: -227.230 Dist. restrs. and SS energy: 9.764 (S_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: 120 Temperature: 0.950000 Total energy: -2215.047983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.047983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.453891 (E_RNA) where: Base-Base interactions energy: -1520.681 where: short stacking energy: -660.501 Base-Backbone interact. energy: -4.718 local terms energy: -699.054417 where: bonds (distance) C4'-P energy: -122.801 bonds (distance) P-C4' energy: -129.316 flat angles C4'-P-C4' energy: -139.671 flat angles P-C4'-P energy: -99.675 tors. eta vs tors. theta energy: -207.591 Dist. restrs. and SS energy: 9.406 (S_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: 120 Temperature: 1.000000 Total energy: -2077.325163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.325163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.723889 (E_RNA) where: Base-Base interactions energy: -1371.688 where: short stacking energy: -616.043 Base-Backbone interact. energy: -1.340 local terms energy: -706.696512 where: bonds (distance) C4'-P energy: -131.476 bonds (distance) P-C4' energy: -150.528 flat angles C4'-P-C4' energy: -151.600 flat angles P-C4'-P energy: -88.061 tors. eta vs tors. theta energy: -185.031 Dist. restrs. and SS energy: 2.399 (S_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: -2031.632967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.632967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.945423 (E_RNA) where: Base-Base interactions energy: -1369.401 where: short stacking energy: -594.633 Base-Backbone interact. energy: 0.042 local terms energy: -664.586024 where: bonds (distance) C4'-P energy: -136.089 bonds (distance) P-C4' energy: -115.542 flat angles C4'-P-C4' energy: -142.548 flat angles P-C4'-P energy: -99.847 tors. eta vs tors. theta energy: -170.560 Dist. restrs. and SS energy: 2.312 (S_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: 120 Temperature: 1.100000 Total energy: -1746.319091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.319091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.118495 (E_RNA) where: Base-Base interactions energy: -1165.932 where: short stacking energy: -496.507 Base-Backbone interact. energy: 1.872 local terms energy: -587.058454 where: bonds (distance) C4'-P energy: -117.063 bonds (distance) P-C4' energy: -122.812 flat angles C4'-P-C4' energy: -133.926 flat angles P-C4'-P energy: -85.325 tors. eta vs tors. theta energy: -127.932 Dist. restrs. and SS energy: 4.799 (S_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: 120 Temperature: 1.150000 Total energy: -1713.200418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.200418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.750397 (E_RNA) where: Base-Base interactions energy: -1131.498 where: short stacking energy: -498.932 Base-Backbone interact. energy: -1.785 local terms energy: -590.467472 where: bonds (distance) C4'-P energy: -104.577 bonds (distance) P-C4' energy: -123.343 flat angles C4'-P-C4' energy: -149.475 flat angles P-C4'-P energy: -84.222 tors. eta vs tors. theta energy: -128.851 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1572.378978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.378978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.126720 (E_RNA) where: Base-Base interactions energy: -1051.478 where: short stacking energy: -427.977 Base-Backbone interact. energy: 4.067 local terms energy: -534.715350 where: bonds (distance) C4'-P energy: -103.461 bonds (distance) P-C4' energy: -108.328 flat angles C4'-P-C4' energy: -122.751 flat angles P-C4'-P energy: -92.195 tors. eta vs tors. theta energy: -107.980 Dist. restrs. and SS energy: 9.748 (S_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: 120 Temperature: 1.250000 Total energy: -1494.309810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.309810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.362319 (E_RNA) where: Base-Base interactions energy: -956.620 where: short stacking energy: -441.027 Base-Backbone interact. energy: -0.998 local terms energy: -540.744634 where: bonds (distance) C4'-P energy: -113.609 bonds (distance) P-C4' energy: -100.271 flat angles C4'-P-C4' energy: -133.637 flat angles P-C4'-P energy: -81.838 tors. eta vs tors. theta energy: -111.389 Dist. restrs. and SS energy: 4.053 (S_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: -1351.615331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.615331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.611645 (E_RNA) where: Base-Base interactions energy: -898.330 where: short stacking energy: -366.679 Base-Backbone interact. energy: -0.551 local terms energy: -455.730578 where: bonds (distance) C4'-P energy: -115.044 bonds (distance) P-C4' energy: -98.835 flat angles C4'-P-C4' energy: -90.646 flat angles P-C4'-P energy: -75.129 tors. eta vs tors. theta energy: -76.076 Dist. restrs. and SS energy: 2.996 (S_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: 120 Temperature: 1.350000 Total energy: -1366.571713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.571713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.599874 (E_RNA) where: Base-Base interactions energy: -887.759 where: short stacking energy: -351.005 Base-Backbone interact. energy: 0.672 local terms energy: -499.513090 where: bonds (distance) C4'-P energy: -125.761 bonds (distance) P-C4' energy: -114.616 flat angles C4'-P-C4' energy: -93.325 flat angles P-C4'-P energy: -72.969 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: 20.028 (S_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: 121 Temperature: 0.900000 Total energy: -2446.655586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.655586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.028373 (E_RNA) where: Base-Base interactions energy: -1673.663 where: short stacking energy: -730.169 Base-Backbone interact. energy: -5.082 local terms energy: -777.284257 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -142.942 flat angles C4'-P-C4' energy: -170.670 flat angles P-C4'-P energy: -102.752 tors. eta vs tors. theta energy: -227.582 Dist. restrs. and SS energy: 9.373 (S_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: 121 Temperature: 0.950000 Total energy: -2241.090699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.090699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.219182 (E_RNA) where: Base-Base interactions energy: -1519.370 where: short stacking energy: -664.633 Base-Backbone interact. energy: -2.163 local terms energy: -726.686689 where: bonds (distance) C4'-P energy: -145.021 bonds (distance) P-C4' energy: -138.035 flat angles C4'-P-C4' energy: -137.443 flat angles P-C4'-P energy: -100.929 tors. eta vs tors. theta energy: -205.259 Dist. restrs. and SS energy: 7.128 (S_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: 121 Temperature: 1.000000 Total energy: -2059.088557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.088557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.331457 (E_RNA) where: Base-Base interactions energy: -1371.366 where: short stacking energy: -615.151 Base-Backbone interact. energy: -6.040 local terms energy: -686.925668 where: bonds (distance) C4'-P energy: -143.531 bonds (distance) P-C4' energy: -107.891 flat angles C4'-P-C4' energy: -152.382 flat angles P-C4'-P energy: -102.701 tors. eta vs tors. theta energy: -180.421 Dist. restrs. and SS energy: 5.243 (S_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: -2038.224065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.224065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.471023 (E_RNA) where: Base-Base interactions energy: -1386.330 where: short stacking energy: -582.200 Base-Backbone interact. energy: -4.696 local terms energy: -649.444223 where: bonds (distance) C4'-P energy: -122.384 bonds (distance) P-C4' energy: -117.020 flat angles C4'-P-C4' energy: -137.050 flat angles P-C4'-P energy: -92.195 tors. eta vs tors. theta energy: -180.794 Dist. restrs. and SS energy: 2.247 (S_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: 121 Temperature: 1.100000 Total energy: -1807.259240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.259240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.938678 (E_RNA) where: Base-Base interactions energy: -1200.186 where: short stacking energy: -533.053 Base-Backbone interact. energy: -0.733 local terms energy: -611.019645 where: bonds (distance) C4'-P energy: -109.359 bonds (distance) P-C4' energy: -119.021 flat angles C4'-P-C4' energy: -141.611 flat angles P-C4'-P energy: -85.517 tors. eta vs tors. theta energy: -155.511 Dist. restrs. and SS energy: 4.679 (S_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: 121 Temperature: 1.150000 Total energy: -1659.285560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.285560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.496831 (E_RNA) where: Base-Base interactions energy: -1085.246 where: short stacking energy: -440.493 Base-Backbone interact. energy: 1.161 local terms energy: -588.412252 where: bonds (distance) C4'-P energy: -120.501 bonds (distance) P-C4' energy: -126.203 flat angles C4'-P-C4' energy: -137.560 flat angles P-C4'-P energy: -86.533 tors. eta vs tors. theta energy: -117.616 Dist. restrs. and SS energy: 13.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1546.091269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.091269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.876943 (E_RNA) where: Base-Base interactions energy: -1033.716 where: short stacking energy: -441.576 Base-Backbone interact. energy: 1.473 local terms energy: -522.633776 where: bonds (distance) C4'-P energy: -96.599 bonds (distance) P-C4' energy: -127.437 flat angles C4'-P-C4' energy: -99.789 flat angles P-C4'-P energy: -80.974 tors. eta vs tors. theta energy: -117.835 Dist. restrs. and SS energy: 8.786 (S_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: 121 Temperature: 1.250000 Total energy: -1543.964377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.964377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.530121 (E_RNA) where: Base-Base interactions energy: -1024.652 where: short stacking energy: -447.652 Base-Backbone interact. energy: -1.549 local terms energy: -520.328714 where: bonds (distance) C4'-P energy: -118.392 bonds (distance) P-C4' energy: -87.620 flat angles C4'-P-C4' energy: -128.448 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -114.301 Dist. restrs. and SS energy: 2.566 (S_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: -1418.064405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.064405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.097203 (E_RNA) where: Base-Base interactions energy: -922.319 where: short stacking energy: -375.305 Base-Backbone interact. energy: 2.209 local terms energy: -503.986613 where: bonds (distance) C4'-P energy: -103.153 bonds (distance) P-C4' energy: -128.651 flat angles C4'-P-C4' energy: -110.560 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -80.266 Dist. restrs. and SS energy: 6.033 (S_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: 121 Temperature: 1.350000 Total energy: -1375.420410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.420410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.169679 (E_RNA) where: Base-Base interactions energy: -924.374 where: short stacking energy: -369.656 Base-Backbone interact. energy: -0.571 local terms energy: -458.224329 where: bonds (distance) C4'-P energy: -126.353 bonds (distance) P-C4' energy: -86.573 flat angles C4'-P-C4' energy: -95.885 flat angles P-C4'-P energy: -60.715 tors. eta vs tors. theta energy: -88.698 Dist. restrs. and SS energy: 7.749 (S_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: 122 Temperature: 0.900000 Total energy: -2470.831023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.831023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.033337 (E_RNA) where: Base-Base interactions energy: -1702.514 where: short stacking energy: -722.731 Base-Backbone interact. energy: -4.556 local terms energy: -771.963024 where: bonds (distance) C4'-P energy: -134.835 bonds (distance) P-C4' energy: -152.882 flat angles C4'-P-C4' energy: -157.745 flat angles P-C4'-P energy: -110.181 tors. eta vs tors. theta energy: -216.321 Dist. restrs. and SS energy: 8.202 (S_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: 122 Temperature: 0.950000 Total energy: -2176.718334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.718334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.579702 (E_RNA) where: Base-Base interactions energy: -1462.456 where: short stacking energy: -636.369 Base-Backbone interact. energy: -3.414 local terms energy: -716.710258 where: bonds (distance) C4'-P energy: -138.233 bonds (distance) P-C4' energy: -134.726 flat angles C4'-P-C4' energy: -157.937 flat angles P-C4'-P energy: -94.926 tors. eta vs tors. theta energy: -190.888 Dist. restrs. and SS energy: 5.861 (S_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: 122 Temperature: 1.000000 Total energy: -2087.779771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.779771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.462115 (E_RNA) where: Base-Base interactions energy: -1394.960 where: short stacking energy: -607.663 Base-Backbone interact. energy: -0.136 local terms energy: -697.366007 where: bonds (distance) C4'-P energy: -135.382 bonds (distance) P-C4' energy: -129.531 flat angles C4'-P-C4' energy: -146.503 flat angles P-C4'-P energy: -98.579 tors. eta vs tors. theta energy: -187.371 Dist. restrs. and SS energy: 4.682 (S_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: -2008.041874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.041874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.249039 (E_RNA) where: Base-Base interactions energy: -1337.030 where: short stacking energy: -583.428 Base-Backbone interact. energy: -3.181 local terms energy: -670.038229 where: bonds (distance) C4'-P energy: -121.195 bonds (distance) P-C4' energy: -148.943 flat angles C4'-P-C4' energy: -131.034 flat angles P-C4'-P energy: -89.726 tors. eta vs tors. theta energy: -179.140 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1885.646393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.646393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.245597 (E_RNA) where: Base-Base interactions energy: -1248.902 where: short stacking energy: -536.008 Base-Backbone interact. energy: -1.663 local terms energy: -639.680264 where: bonds (distance) C4'-P energy: -118.580 bonds (distance) P-C4' energy: -127.570 flat angles C4'-P-C4' energy: -145.193 flat angles P-C4'-P energy: -89.694 tors. eta vs tors. theta energy: -158.643 Dist. restrs. and SS energy: 4.599 (S_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: 122 Temperature: 1.150000 Total energy: -1626.814894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.814894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.605674 (E_RNA) where: Base-Base interactions energy: -1098.503 where: short stacking energy: -480.543 Base-Backbone interact. energy: 3.879 local terms energy: -548.982014 where: bonds (distance) C4'-P energy: -116.400 bonds (distance) P-C4' energy: -126.750 flat angles C4'-P-C4' energy: -121.457 flat angles P-C4'-P energy: -72.853 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 16.791 (S_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: 122 Temperature: 1.200000 Total energy: -1589.613484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.613484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.539308 (E_RNA) where: Base-Base interactions energy: -1029.483 where: short stacking energy: -434.054 Base-Backbone interact. energy: -0.844 local terms energy: -560.212927 where: bonds (distance) C4'-P energy: -110.818 bonds (distance) P-C4' energy: -119.212 flat angles C4'-P-C4' energy: -130.697 flat angles P-C4'-P energy: -85.108 tors. eta vs tors. theta energy: -114.378 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1496.060779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.060779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.540405 (E_RNA) where: Base-Base interactions energy: -997.244 where: short stacking energy: -408.945 Base-Backbone interact. energy: -3.896 local terms energy: -510.400137 where: bonds (distance) C4'-P energy: -100.550 bonds (distance) P-C4' energy: -116.090 flat angles C4'-P-C4' energy: -134.593 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -98.435 Dist. restrs. and SS energy: 15.480 (S_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: -1434.244910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.244910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.078741 (E_RNA) where: Base-Base interactions energy: -948.632 where: short stacking energy: -382.568 Base-Backbone interact. energy: -1.003 local terms energy: -490.443765 where: bonds (distance) C4'-P energy: -107.654 bonds (distance) P-C4' energy: -105.311 flat angles C4'-P-C4' energy: -111.305 flat angles P-C4'-P energy: -70.547 tors. eta vs tors. theta energy: -95.626 Dist. restrs. and SS energy: 5.834 (S_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: 122 Temperature: 1.350000 Total energy: -1250.089838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.089838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.353421 (E_RNA) where: Base-Base interactions energy: -793.266 where: short stacking energy: -336.505 Base-Backbone interact. energy: -4.281 local terms energy: -471.806277 where: bonds (distance) C4'-P energy: -93.890 bonds (distance) P-C4' energy: -117.312 flat angles C4'-P-C4' energy: -125.744 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: 19.264 (S_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: 123 Temperature: 0.900000 Total energy: -2429.237360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.237360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.702914 (E_RNA) where: Base-Base interactions energy: -1654.902 where: short stacking energy: -701.363 Base-Backbone interact. energy: -6.140 local terms energy: -776.660949 where: bonds (distance) C4'-P energy: -150.333 bonds (distance) P-C4' energy: -146.071 flat angles C4'-P-C4' energy: -157.992 flat angles P-C4'-P energy: -96.951 tors. eta vs tors. theta energy: -225.315 Dist. restrs. and SS energy: 8.466 (S_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: 123 Temperature: 0.950000 Total energy: -2193.262117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.262117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.988307 (E_RNA) where: Base-Base interactions energy: -1477.730 where: short stacking energy: -657.316 Base-Backbone interact. energy: -2.735 local terms energy: -716.522888 where: bonds (distance) C4'-P energy: -131.592 bonds (distance) P-C4' energy: -133.519 flat angles C4'-P-C4' energy: -161.384 flat angles P-C4'-P energy: -87.244 tors. eta vs tors. theta energy: -202.784 Dist. restrs. and SS energy: 3.726 (S_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: 123 Temperature: 1.000000 Total energy: -2063.217098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.217098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.389130 (E_RNA) where: Base-Base interactions energy: -1391.648 where: short stacking energy: -609.199 Base-Backbone interact. energy: -0.977 local terms energy: -678.763944 where: bonds (distance) C4'-P energy: -123.021 bonds (distance) P-C4' energy: -139.119 flat angles C4'-P-C4' energy: -150.079 flat angles P-C4'-P energy: -87.823 tors. eta vs tors. theta energy: -178.723 Dist. restrs. and SS energy: 8.172 (S_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: 123 Temperature: 1.050000 Total energy: -2027.275020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.275020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.831389 (E_RNA) where: Base-Base interactions energy: -1355.625 where: short stacking energy: -592.258 Base-Backbone interact. energy: -3.319 local terms energy: -671.886798 where: bonds (distance) C4'-P energy: -118.559 bonds (distance) P-C4' energy: -131.984 flat angles C4'-P-C4' energy: -146.330 flat angles P-C4'-P energy: -92.960 tors. eta vs tors. theta energy: -182.054 Dist. restrs. and SS energy: 3.556 (S_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: 123 Temperature: 1.100000 Total energy: -1835.438447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.438447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.596842 (E_RNA) where: Base-Base interactions energy: -1222.115 where: short stacking energy: -526.712 Base-Backbone interact. energy: -1.880 local terms energy: -616.601357 where: bonds (distance) C4'-P energy: -115.735 bonds (distance) P-C4' energy: -129.430 flat angles C4'-P-C4' energy: -135.880 flat angles P-C4'-P energy: -92.722 tors. eta vs tors. theta energy: -142.835 Dist. restrs. and SS energy: 5.158 (S_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: 123 Temperature: 1.150000 Total energy: -1662.766807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.766807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.926775 (E_RNA) where: Base-Base interactions energy: -1103.716 where: short stacking energy: -481.444 Base-Backbone interact. energy: -3.489 local terms energy: -560.722174 where: bonds (distance) C4'-P energy: -104.574 bonds (distance) P-C4' energy: -136.882 flat angles C4'-P-C4' energy: -114.907 flat angles P-C4'-P energy: -76.640 tors. eta vs tors. theta energy: -127.720 Dist. restrs. and SS energy: 5.160 (S_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: 123 Temperature: 1.200000 Total energy: -1564.968283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.968283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.135584 (E_RNA) where: Base-Base interactions energy: -1048.511 where: short stacking energy: -429.575 Base-Backbone interact. energy: -2.855 local terms energy: -528.769010 where: bonds (distance) C4'-P energy: -94.925 bonds (distance) P-C4' energy: -132.267 flat angles C4'-P-C4' energy: -124.937 flat angles P-C4'-P energy: -67.663 tors. eta vs tors. theta energy: -108.978 Dist. restrs. and SS energy: 15.167 (S_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: 123 Temperature: 1.250000 Total energy: -1449.777402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.777402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.998063 (E_RNA) where: Base-Base interactions energy: -955.688 where: short stacking energy: -392.926 Base-Backbone interact. energy: -2.201 local terms energy: -497.108477 where: bonds (distance) C4'-P energy: -88.498 bonds (distance) P-C4' energy: -118.421 flat angles C4'-P-C4' energy: -130.106 flat angles P-C4'-P energy: -79.009 tors. eta vs tors. theta energy: -81.074 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1378.339863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.339863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.281510 (E_RNA) where: Base-Base interactions energy: -883.546 where: short stacking energy: -377.693 Base-Backbone interact. energy: -1.356 local terms energy: -508.378861 where: bonds (distance) C4'-P energy: -106.185 bonds (distance) P-C4' energy: -123.874 flat angles C4'-P-C4' energy: -115.552 flat angles P-C4'-P energy: -72.135 tors. eta vs tors. theta energy: -90.633 Dist. restrs. and SS energy: 14.942 (S_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: 123 Temperature: 1.350000 Total energy: -1239.397020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.397020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.982531 (E_RNA) where: Base-Base interactions energy: -783.621 where: short stacking energy: -334.746 Base-Backbone interact. energy: -1.986 local terms energy: -475.375534 where: bonds (distance) C4'-P energy: -102.510 bonds (distance) P-C4' energy: -120.719 flat angles C4'-P-C4' energy: -107.558 flat angles P-C4'-P energy: -60.349 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: 21.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2416.134455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.134455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.472551 (E_RNA) where: Base-Base interactions energy: -1660.699 where: short stacking energy: -694.356 Base-Backbone interact. energy: -5.277 local terms energy: -759.496592 where: bonds (distance) C4'-P energy: -139.142 bonds (distance) P-C4' energy: -144.650 flat angles C4'-P-C4' energy: -159.254 flat angles P-C4'-P energy: -105.098 tors. eta vs tors. theta energy: -211.353 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2202.206363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.206363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.548048 (E_RNA) where: Base-Base interactions energy: -1475.323 where: short stacking energy: -666.851 Base-Backbone interact. energy: -1.479 local terms energy: -732.746515 where: bonds (distance) C4'-P energy: -125.125 bonds (distance) P-C4' energy: -138.135 flat angles C4'-P-C4' energy: -156.226 flat angles P-C4'-P energy: -106.726 tors. eta vs tors. theta energy: -206.535 Dist. restrs. and SS energy: 7.342 (S_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: 124 Temperature: 1.000000 Total energy: -2095.360834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.360834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.312892 (E_RNA) where: Base-Base interactions energy: -1412.074 where: short stacking energy: -616.349 Base-Backbone interact. energy: -4.005 local terms energy: -684.233722 where: bonds (distance) C4'-P energy: -121.717 bonds (distance) P-C4' energy: -135.234 flat angles C4'-P-C4' energy: -141.553 flat angles P-C4'-P energy: -99.199 tors. eta vs tors. theta energy: -186.530 Dist. restrs. and SS energy: 4.952 (S_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: 124 Temperature: 1.050000 Total energy: -2005.809855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.809855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.183156 (E_RNA) where: Base-Base interactions energy: -1336.951 where: short stacking energy: -554.634 Base-Backbone interact. energy: -0.896 local terms energy: -671.336073 where: bonds (distance) C4'-P energy: -143.074 bonds (distance) P-C4' energy: -125.567 flat angles C4'-P-C4' energy: -145.642 flat angles P-C4'-P energy: -79.835 tors. eta vs tors. theta energy: -177.219 Dist. restrs. and SS energy: 3.373 (S_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: 124 Temperature: 1.100000 Total energy: -1796.865557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.865557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.489405 (E_RNA) where: Base-Base interactions energy: -1193.045 where: short stacking energy: -509.679 Base-Backbone interact. energy: -2.917 local terms energy: -606.526914 where: bonds (distance) C4'-P energy: -126.750 bonds (distance) P-C4' energy: -116.085 flat angles C4'-P-C4' energy: -131.119 flat angles P-C4'-P energy: -90.049 tors. eta vs tors. theta energy: -142.524 Dist. restrs. and SS energy: 5.624 (S_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: 124 Temperature: 1.150000 Total energy: -1688.923005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.923005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.826345 (E_RNA) where: Base-Base interactions energy: -1097.077 where: short stacking energy: -499.952 Base-Backbone interact. energy: 3.816 local terms energy: -596.565978 where: bonds (distance) C4'-P energy: -139.002 bonds (distance) P-C4' energy: -121.687 flat angles C4'-P-C4' energy: -136.252 flat angles P-C4'-P energy: -73.163 tors. eta vs tors. theta energy: -126.462 Dist. restrs. and SS energy: 0.903 (S_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: 124 Temperature: 1.200000 Total energy: -1545.174854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.174854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.013155 (E_RNA) where: Base-Base interactions energy: -1008.001 where: short stacking energy: -440.394 Base-Backbone interact. energy: 0.295 local terms energy: -546.306471 where: bonds (distance) C4'-P energy: -105.426 bonds (distance) P-C4' energy: -109.222 flat angles C4'-P-C4' energy: -123.057 flat angles P-C4'-P energy: -95.533 tors. eta vs tors. theta energy: -113.069 Dist. restrs. and SS energy: 8.838 (S_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: 124 Temperature: 1.250000 Total energy: -1493.676949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.676949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.877473 (E_RNA) where: Base-Base interactions energy: -996.523 where: short stacking energy: -410.552 Base-Backbone interact. energy: -2.814 local terms energy: -515.540950 where: bonds (distance) C4'-P energy: -97.641 bonds (distance) P-C4' energy: -99.613 flat angles C4'-P-C4' energy: -115.336 flat angles P-C4'-P energy: -91.663 tors. eta vs tors. theta energy: -111.288 Dist. restrs. and SS energy: 21.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1325.198528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.198528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.558117 (E_RNA) where: Base-Base interactions energy: -893.778 where: short stacking energy: -385.831 Base-Backbone interact. energy: -1.266 local terms energy: -442.514007 where: bonds (distance) C4'-P energy: -108.713 bonds (distance) P-C4' energy: -108.483 flat angles C4'-P-C4' energy: -115.754 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -70.497 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1268.574103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.574103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.314913 (E_RNA) where: Base-Base interactions energy: -842.418 where: short stacking energy: -349.737 Base-Backbone interact. energy: 0.864 local terms energy: -446.760720 where: bonds (distance) C4'-P energy: -111.354 bonds (distance) P-C4' energy: -103.471 flat angles C4'-P-C4' energy: -113.953 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: 19.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2390.144815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.144815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.786555 (E_RNA) where: Base-Base interactions energy: -1648.039 where: short stacking energy: -691.466 Base-Backbone interact. energy: -3.760 local terms energy: -746.987419 where: bonds (distance) C4'-P energy: -147.644 bonds (distance) P-C4' energy: -147.260 flat angles C4'-P-C4' energy: -148.522 flat angles P-C4'-P energy: -103.865 tors. eta vs tors. theta energy: -199.697 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2242.451216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.451216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.345610 (E_RNA) where: Base-Base interactions energy: -1537.843 where: short stacking energy: -668.168 Base-Backbone interact. energy: -5.377 local terms energy: -707.125431 where: bonds (distance) C4'-P energy: -113.920 bonds (distance) P-C4' energy: -122.168 flat angles C4'-P-C4' energy: -155.606 flat angles P-C4'-P energy: -110.314 tors. eta vs tors. theta energy: -205.117 Dist. restrs. and SS energy: 7.894 (S_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: 125 Temperature: 1.000000 Total energy: -2099.688530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.688530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.717712 (E_RNA) where: Base-Base interactions energy: -1409.446 where: short stacking energy: -615.486 Base-Backbone interact. energy: -0.844 local terms energy: -695.427505 where: bonds (distance) C4'-P energy: -115.827 bonds (distance) P-C4' energy: -142.848 flat angles C4'-P-C4' energy: -155.683 flat angles P-C4'-P energy: -98.047 tors. eta vs tors. theta energy: -183.022 Dist. restrs. and SS energy: 6.029 (S_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: 125 Temperature: 1.050000 Total energy: -2000.038670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.038670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.475794 (E_RNA) where: Base-Base interactions energy: -1378.338 where: short stacking energy: -592.169 Base-Backbone interact. energy: -1.882 local terms energy: -626.255213 where: bonds (distance) C4'-P energy: -120.927 bonds (distance) P-C4' energy: -124.474 flat angles C4'-P-C4' energy: -135.311 flat angles P-C4'-P energy: -76.119 tors. eta vs tors. theta energy: -169.425 Dist. restrs. and SS energy: 6.437 (S_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: 125 Temperature: 1.100000 Total energy: -1806.647398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.647398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.404601 (E_RNA) where: Base-Base interactions energy: -1209.920 where: short stacking energy: -531.564 Base-Backbone interact. energy: -1.967 local terms energy: -603.517967 where: bonds (distance) C4'-P energy: -119.207 bonds (distance) P-C4' energy: -128.304 flat angles C4'-P-C4' energy: -124.653 flat angles P-C4'-P energy: -90.078 tors. eta vs tors. theta energy: -141.276 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1612.132453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.132453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.120548 (E_RNA) where: Base-Base interactions energy: -1042.290 where: short stacking energy: -428.126 Base-Backbone interact. energy: -3.035 local terms energy: -572.796380 where: bonds (distance) C4'-P energy: -119.101 bonds (distance) P-C4' energy: -134.321 flat angles C4'-P-C4' energy: -111.452 flat angles P-C4'-P energy: -89.228 tors. eta vs tors. theta energy: -118.695 Dist. restrs. and SS energy: 5.988 (S_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: -1625.163405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.163405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.502501 (E_RNA) where: Base-Base interactions energy: -1055.687 where: short stacking energy: -457.648 Base-Backbone interact. energy: -3.873 local terms energy: -566.942652 where: bonds (distance) C4'-P energy: -109.059 bonds (distance) P-C4' energy: -131.097 flat angles C4'-P-C4' energy: -141.122 flat angles P-C4'-P energy: -59.296 tors. eta vs tors. theta energy: -126.369 Dist. restrs. and SS energy: 1.339 (S_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: 125 Temperature: 1.250000 Total energy: -1471.879666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.879666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.000553 (E_RNA) where: Base-Base interactions energy: -929.327 where: short stacking energy: -375.185 Base-Backbone interact. energy: -2.352 local terms energy: -551.322397 where: bonds (distance) C4'-P energy: -125.279 bonds (distance) P-C4' energy: -119.093 flat angles C4'-P-C4' energy: -121.184 flat angles P-C4'-P energy: -86.138 tors. eta vs tors. theta energy: -99.629 Dist. restrs. and SS energy: 11.121 (S_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: 125 Temperature: 1.300000 Total energy: -1321.971187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.971187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.891773 (E_RNA) where: Base-Base interactions energy: -857.315 where: short stacking energy: -359.676 Base-Backbone interact. energy: -1.335 local terms energy: -477.242218 where: bonds (distance) C4'-P energy: -115.396 bonds (distance) P-C4' energy: -121.145 flat angles C4'-P-C4' energy: -120.693 flat angles P-C4'-P energy: -58.162 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1223.626039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.626039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.709336 (E_RNA) where: Base-Base interactions energy: -776.896 where: short stacking energy: -335.309 Base-Backbone interact. energy: 1.154 local terms energy: -463.967431 where: bonds (distance) C4'-P energy: -91.939 bonds (distance) P-C4' energy: -122.305 flat angles C4'-P-C4' energy: -116.485 flat angles P-C4'-P energy: -63.268 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: 16.083 (S_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: 126 Temperature: 0.900000 Total energy: -2413.041848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.041848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.569009 (E_RNA) where: Base-Base interactions energy: -1677.375 where: short stacking energy: -695.565 Base-Backbone interact. energy: -0.876 local terms energy: -743.318058 where: bonds (distance) C4'-P energy: -136.230 bonds (distance) P-C4' energy: -136.727 flat angles C4'-P-C4' energy: -151.154 flat angles P-C4'-P energy: -104.070 tors. eta vs tors. theta energy: -215.137 Dist. restrs. and SS energy: 8.527 (S_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: 126 Temperature: 0.950000 Total energy: -2265.815247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.815247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.502712 (E_RNA) where: Base-Base interactions energy: -1513.244 where: short stacking energy: -676.543 Base-Backbone interact. energy: -1.792 local terms energy: -757.467316 where: bonds (distance) C4'-P energy: -138.538 bonds (distance) P-C4' energy: -144.056 flat angles C4'-P-C4' energy: -158.312 flat angles P-C4'-P energy: -113.279 tors. eta vs tors. theta energy: -203.283 Dist. restrs. and SS energy: 6.687 (S_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: 126 Temperature: 1.000000 Total energy: -2076.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.790086 (E_RNA) where: Base-Base interactions energy: -1369.192 where: short stacking energy: -619.797 Base-Backbone interact. energy: -4.067 local terms energy: -709.531665 where: bonds (distance) C4'-P energy: -135.132 bonds (distance) P-C4' energy: -117.242 flat angles C4'-P-C4' energy: -162.795 flat angles P-C4'-P energy: -103.798 tors. eta vs tors. theta energy: -190.565 Dist. restrs. and SS energy: 6.028 (S_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: 126 Temperature: 1.050000 Total energy: -2002.589478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.589478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.532537 (E_RNA) where: Base-Base interactions energy: -1316.067 where: short stacking energy: -559.978 Base-Backbone interact. energy: -5.552 local terms energy: -683.913275 where: bonds (distance) C4'-P energy: -141.545 bonds (distance) P-C4' energy: -144.006 flat angles C4'-P-C4' energy: -123.999 flat angles P-C4'-P energy: -108.584 tors. eta vs tors. theta energy: -165.780 Dist. restrs. and SS energy: 2.943 (S_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: 126 Temperature: 1.100000 Total energy: -1865.024992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.024992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.285384 (E_RNA) where: Base-Base interactions energy: -1233.075 where: short stacking energy: -540.222 Base-Backbone interact. energy: 1.021 local terms energy: -637.231212 where: bonds (distance) C4'-P energy: -147.779 bonds (distance) P-C4' energy: -126.697 flat angles C4'-P-C4' energy: -124.937 flat angles P-C4'-P energy: -86.686 tors. eta vs tors. theta energy: -151.133 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1609.586035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.586035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.737503 (E_RNA) where: Base-Base interactions energy: -1034.803 where: short stacking energy: -446.383 Base-Backbone interact. energy: -1.815 local terms energy: -579.119789 where: bonds (distance) C4'-P energy: -125.676 bonds (distance) P-C4' energy: -127.423 flat angles C4'-P-C4' energy: -142.769 flat angles P-C4'-P energy: -71.565 tors. eta vs tors. theta energy: -111.688 Dist. restrs. and SS energy: 6.151 (S_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: -1641.970546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.970546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.835182 (E_RNA) where: Base-Base interactions energy: -1032.357 where: short stacking energy: -435.847 Base-Backbone interact. energy: 4.234 local terms energy: -618.711853 where: bonds (distance) C4'-P energy: -107.619 bonds (distance) P-C4' energy: -130.266 flat angles C4'-P-C4' energy: -143.626 flat angles P-C4'-P energy: -107.008 tors. eta vs tors. theta energy: -130.193 Dist. restrs. and SS energy: 4.865 (S_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: 126 Temperature: 1.250000 Total energy: -1481.600791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.600791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.961151 (E_RNA) where: Base-Base interactions energy: -981.908 where: short stacking energy: -413.615 Base-Backbone interact. energy: -1.088 local terms energy: -511.965501 where: bonds (distance) C4'-P energy: -108.784 bonds (distance) P-C4' energy: -117.223 flat angles C4'-P-C4' energy: -116.253 flat angles P-C4'-P energy: -68.113 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: 13.360 (S_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: 126 Temperature: 1.300000 Total energy: -1354.012485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.012485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.439082 (E_RNA) where: Base-Base interactions energy: -877.235 where: short stacking energy: -376.042 Base-Backbone interact. energy: -3.299 local terms energy: -483.905526 where: bonds (distance) C4'-P energy: -104.530 bonds (distance) P-C4' energy: -116.558 flat angles C4'-P-C4' energy: -127.218 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -78.878 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1248.469984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.469984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.298053 (E_RNA) where: Base-Base interactions energy: -831.527 where: short stacking energy: -340.909 Base-Backbone interact. energy: 6.769 local terms energy: -435.540493 where: bonds (distance) C4'-P energy: -112.160 bonds (distance) P-C4' energy: -103.585 flat angles C4'-P-C4' energy: -97.835 flat angles P-C4'-P energy: -54.568 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: 11.828 (S_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: 127 Temperature: 0.900000 Total energy: -2431.863031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.863031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.454787 (E_RNA) where: Base-Base interactions energy: -1680.541 where: short stacking energy: -703.260 Base-Backbone interact. energy: -1.176 local terms energy: -758.737451 where: bonds (distance) C4'-P energy: -133.234 bonds (distance) P-C4' energy: -135.445 flat angles C4'-P-C4' energy: -159.765 flat angles P-C4'-P energy: -114.849 tors. eta vs tors. theta energy: -215.444 Dist. restrs. and SS energy: 8.592 (S_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: -2251.117860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.117860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.623656 (E_RNA) where: Base-Base interactions energy: -1521.360 where: short stacking energy: -662.788 Base-Backbone interact. energy: -3.359 local terms energy: -732.904484 where: bonds (distance) C4'-P energy: -136.288 bonds (distance) P-C4' energy: -141.228 flat angles C4'-P-C4' energy: -156.334 flat angles P-C4'-P energy: -101.135 tors. eta vs tors. theta energy: -197.919 Dist. restrs. and SS energy: 6.506 (S_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: 127 Temperature: 1.000000 Total energy: -2095.685737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.685737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.671053 (E_RNA) where: Base-Base interactions energy: -1413.782 where: short stacking energy: -624.271 Base-Backbone interact. energy: 0.791 local terms energy: -689.679261 where: bonds (distance) C4'-P energy: -129.684 bonds (distance) P-C4' energy: -121.509 flat angles C4'-P-C4' energy: -148.638 flat angles P-C4'-P energy: -108.376 tors. eta vs tors. theta energy: -181.472 Dist. restrs. and SS energy: 6.985 (S_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: -2058.682466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.682466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.591315 (E_RNA) where: Base-Base interactions energy: -1392.454 where: short stacking energy: -626.883 Base-Backbone interact. energy: -2.097 local terms energy: -669.040781 where: bonds (distance) C4'-P energy: -126.053 bonds (distance) P-C4' energy: -125.953 flat angles C4'-P-C4' energy: -144.772 flat angles P-C4'-P energy: -92.120 tors. eta vs tors. theta energy: -180.143 Dist. restrs. and SS energy: 4.909 (S_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: 127 Temperature: 1.100000 Total energy: -1809.206346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.206346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.905322 (E_RNA) where: Base-Base interactions energy: -1195.373 where: short stacking energy: -530.372 Base-Backbone interact. energy: -3.264 local terms energy: -614.268106 where: bonds (distance) C4'-P energy: -125.352 bonds (distance) P-C4' energy: -132.773 flat angles C4'-P-C4' energy: -140.952 flat angles P-C4'-P energy: -84.106 tors. eta vs tors. theta energy: -131.085 Dist. restrs. and SS energy: 3.699 (S_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: 127 Temperature: 1.150000 Total energy: -1739.980736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.980736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.753881 (E_RNA) where: Base-Base interactions energy: -1149.777 where: short stacking energy: -497.525 Base-Backbone interact. energy: -1.702 local terms energy: -590.274486 where: bonds (distance) C4'-P energy: -112.465 bonds (distance) P-C4' energy: -130.997 flat angles C4'-P-C4' energy: -134.738 flat angles P-C4'-P energy: -84.347 tors. eta vs tors. theta energy: -127.728 Dist. restrs. and SS energy: 1.773 (S_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: 127 Temperature: 1.200000 Total energy: -1537.848575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.848575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.616071 (E_RNA) where: Base-Base interactions energy: -992.544 where: short stacking energy: -443.839 Base-Backbone interact. energy: -0.044 local terms energy: -553.027442 where: bonds (distance) C4'-P energy: -115.116 bonds (distance) P-C4' energy: -121.334 flat angles C4'-P-C4' energy: -116.158 flat angles P-C4'-P energy: -94.369 tors. eta vs tors. theta energy: -106.050 Dist. restrs. and SS energy: 7.767 (S_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: 127 Temperature: 1.250000 Total energy: -1422.870403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.870403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.072229 (E_RNA) where: Base-Base interactions energy: -914.349 where: short stacking energy: -424.165 Base-Backbone interact. energy: 4.128 local terms energy: -531.851406 where: bonds (distance) C4'-P energy: -109.618 bonds (distance) P-C4' energy: -122.118 flat angles C4'-P-C4' energy: -108.541 flat angles P-C4'-P energy: -80.473 tors. eta vs tors. theta energy: -111.101 Dist. restrs. and SS energy: 19.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1372.205370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.205370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.923839 (E_RNA) where: Base-Base interactions energy: -898.909 where: short stacking energy: -374.760 Base-Backbone interact. energy: -3.380 local terms energy: -478.635666 where: bonds (distance) C4'-P energy: -117.074 bonds (distance) P-C4' energy: -123.781 flat angles C4'-P-C4' energy: -96.573 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -76.747 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1216.461794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.461794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.542208 (E_RNA) where: Base-Base interactions energy: -805.713 where: short stacking energy: -337.810 Base-Backbone interact. energy: -0.547 local terms energy: -427.281643 where: bonds (distance) C4'-P energy: -86.308 bonds (distance) P-C4' energy: -119.172 flat angles C4'-P-C4' energy: -105.230 flat angles P-C4'-P energy: -66.079 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 17.080 (S_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: 128 Temperature: 0.900000 Total energy: -2429.631475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.631475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.170320 (E_RNA) where: Base-Base interactions energy: -1671.488 where: short stacking energy: -685.544 Base-Backbone interact. energy: -1.351 local terms energy: -766.331342 where: bonds (distance) C4'-P energy: -135.568 bonds (distance) P-C4' energy: -144.437 flat angles C4'-P-C4' energy: -159.881 flat angles P-C4'-P energy: -107.861 tors. eta vs tors. theta energy: -218.585 Dist. restrs. and SS energy: 9.539 (S_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: -2199.484614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.484614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.898231 (E_RNA) where: Base-Base interactions energy: -1478.983 where: short stacking energy: -626.435 Base-Backbone interact. energy: -1.416 local terms energy: -724.498698 where: bonds (distance) C4'-P energy: -138.006 bonds (distance) P-C4' energy: -144.452 flat angles C4'-P-C4' energy: -153.889 flat angles P-C4'-P energy: -102.447 tors. eta vs tors. theta energy: -185.705 Dist. restrs. and SS energy: 5.414 (S_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: 128 Temperature: 1.000000 Total energy: -2053.658688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.658688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.335015 (E_RNA) where: Base-Base interactions energy: -1363.451 where: short stacking energy: -590.507 Base-Backbone interact. energy: -4.042 local terms energy: -690.841643 where: bonds (distance) C4'-P energy: -126.756 bonds (distance) P-C4' energy: -135.218 flat angles C4'-P-C4' energy: -142.551 flat angles P-C4'-P energy: -102.128 tors. eta vs tors. theta energy: -184.188 Dist. restrs. and SS energy: 4.676 (S_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: 128 Temperature: 1.050000 Total energy: -2013.207686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.207686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.732375 (E_RNA) where: Base-Base interactions energy: -1360.853 where: short stacking energy: -605.693 Base-Backbone interact. energy: -4.762 local terms energy: -654.117680 where: bonds (distance) C4'-P energy: -129.594 bonds (distance) P-C4' energy: -115.398 flat angles C4'-P-C4' energy: -147.336 flat angles P-C4'-P energy: -86.247 tors. eta vs tors. theta energy: -175.543 Dist. restrs. and SS energy: 6.525 (S_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: 128 Temperature: 1.100000 Total energy: -1798.708828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.708828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.559672 (E_RNA) where: Base-Base interactions energy: -1152.346 where: short stacking energy: -518.152 Base-Backbone interact. energy: 0.888 local terms energy: -650.101856 where: bonds (distance) C4'-P energy: -121.796 bonds (distance) P-C4' energy: -137.017 flat angles C4'-P-C4' energy: -135.540 flat angles P-C4'-P energy: -101.323 tors. eta vs tors. theta energy: -154.425 Dist. restrs. and SS energy: 2.851 (S_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: 128 Temperature: 1.150000 Total energy: -1702.821151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.821151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.737019 (E_RNA) where: Base-Base interactions energy: -1126.655 where: short stacking energy: -498.524 Base-Backbone interact. energy: -3.872 local terms energy: -578.209515 where: bonds (distance) C4'-P energy: -121.072 bonds (distance) P-C4' energy: -119.177 flat angles C4'-P-C4' energy: -121.949 flat angles P-C4'-P energy: -95.609 tors. eta vs tors. theta energy: -120.402 Dist. restrs. and SS energy: 5.916 (S_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: 128 Temperature: 1.200000 Total energy: -1556.655498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.655498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.905135 (E_RNA) where: Base-Base interactions energy: -993.116 where: short stacking energy: -415.318 Base-Backbone interact. energy: -3.102 local terms energy: -563.686942 where: bonds (distance) C4'-P energy: -129.268 bonds (distance) P-C4' energy: -131.714 flat angles C4'-P-C4' energy: -123.212 flat angles P-C4'-P energy: -70.209 tors. eta vs tors. theta energy: -109.284 Dist. restrs. and SS energy: 3.250 (S_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: 128 Temperature: 1.250000 Total energy: -1432.892457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.892457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.021814 (E_RNA) where: Base-Base interactions energy: -954.569 where: short stacking energy: -400.472 Base-Backbone interact. energy: 4.136 local terms energy: -497.588197 where: bonds (distance) C4'-P energy: -111.456 bonds (distance) P-C4' energy: -116.363 flat angles C4'-P-C4' energy: -110.732 flat angles P-C4'-P energy: -66.902 tors. eta vs tors. theta energy: -92.135 Dist. restrs. and SS energy: 15.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1324.389562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.389562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.067823 (E_RNA) where: Base-Base interactions energy: -846.623 where: short stacking energy: -358.176 Base-Backbone interact. energy: -1.949 local terms energy: -487.495288 where: bonds (distance) C4'-P energy: -99.926 bonds (distance) P-C4' energy: -116.169 flat angles C4'-P-C4' energy: -113.493 flat angles P-C4'-P energy: -78.260 tors. eta vs tors. theta energy: -79.648 Dist. restrs. and SS energy: 11.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1233.484313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.484313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.094843 (E_RNA) where: Base-Base interactions energy: -801.234 where: short stacking energy: -320.091 Base-Backbone interact. energy: -0.292 local terms energy: -454.569236 where: bonds (distance) C4'-P energy: -118.662 bonds (distance) P-C4' energy: -100.647 flat angles C4'-P-C4' energy: -112.291 flat angles P-C4'-P energy: -64.833 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 22.611 (S_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: 129 Temperature: 0.900000 Total energy: -2413.220261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.220261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.807358 (E_RNA) where: Base-Base interactions energy: -1667.268 where: short stacking energy: -686.475 Base-Backbone interact. energy: 0.382 local terms energy: -755.921054 where: bonds (distance) C4'-P energy: -137.705 bonds (distance) P-C4' energy: -140.799 flat angles C4'-P-C4' energy: -157.889 flat angles P-C4'-P energy: -108.238 tors. eta vs tors. theta energy: -211.289 Dist. restrs. and SS energy: 9.587 (S_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: -2196.704732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.704732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.490573 (E_RNA) where: Base-Base interactions energy: -1511.321 where: short stacking energy: -644.914 Base-Backbone interact. energy: -0.892 local terms energy: -691.277535 where: bonds (distance) C4'-P energy: -117.273 bonds (distance) P-C4' energy: -138.967 flat angles C4'-P-C4' energy: -145.933 flat angles P-C4'-P energy: -102.696 tors. eta vs tors. theta energy: -186.408 Dist. restrs. and SS energy: 6.786 (S_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: 129 Temperature: 1.000000 Total energy: -2047.585423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.585423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.922170 (E_RNA) where: Base-Base interactions energy: -1361.158 where: short stacking energy: -573.790 Base-Backbone interact. energy: -1.690 local terms energy: -688.074188 where: bonds (distance) C4'-P energy: -135.469 bonds (distance) P-C4' energy: -133.870 flat angles C4'-P-C4' energy: -140.018 flat angles P-C4'-P energy: -90.299 tors. eta vs tors. theta energy: -188.418 Dist. restrs. and SS energy: 3.337 (S_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: 129 Temperature: 1.050000 Total energy: -2037.737384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.737384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.023323 (E_RNA) where: Base-Base interactions energy: -1364.880 where: short stacking energy: -604.535 Base-Backbone interact. energy: -2.009 local terms energy: -677.133824 where: bonds (distance) C4'-P energy: -125.908 bonds (distance) P-C4' energy: -117.178 flat angles C4'-P-C4' energy: -154.909 flat angles P-C4'-P energy: -93.927 tors. eta vs tors. theta energy: -185.212 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1806.970025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.970025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.179807 (E_RNA) where: Base-Base interactions energy: -1191.264 where: short stacking energy: -530.199 Base-Backbone interact. energy: -1.840 local terms energy: -615.075758 where: bonds (distance) C4'-P energy: -118.121 bonds (distance) P-C4' energy: -128.048 flat angles C4'-P-C4' energy: -117.853 flat angles P-C4'-P energy: -107.009 tors. eta vs tors. theta energy: -144.045 Dist. restrs. and SS energy: 1.210 (S_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: 129 Temperature: 1.150000 Total energy: -1696.589550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.589550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.496128 (E_RNA) where: Base-Base interactions energy: -1091.936 where: short stacking energy: -489.620 Base-Backbone interact. energy: 4.723 local terms energy: -616.282866 where: bonds (distance) C4'-P energy: -117.280 bonds (distance) P-C4' energy: -129.501 flat angles C4'-P-C4' energy: -137.132 flat angles P-C4'-P energy: -90.648 tors. eta vs tors. theta energy: -141.722 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1560.622304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.622304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.555929 (E_RNA) where: Base-Base interactions energy: -1014.281 where: short stacking energy: -442.429 Base-Backbone interact. energy: -1.148 local terms energy: -555.126472 where: bonds (distance) C4'-P energy: -108.809 bonds (distance) P-C4' energy: -134.206 flat angles C4'-P-C4' energy: -128.206 flat angles P-C4'-P energy: -73.228 tors. eta vs tors. theta energy: -110.678 Dist. restrs. and SS energy: 9.934 (S_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: 129 Temperature: 1.250000 Total energy: -1462.643887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.643887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.204548 (E_RNA) where: Base-Base interactions energy: -942.157 where: short stacking energy: -391.539 Base-Backbone interact. energy: -1.791 local terms energy: -527.256384 where: bonds (distance) C4'-P energy: -107.780 bonds (distance) P-C4' energy: -126.517 flat angles C4'-P-C4' energy: -126.167 flat angles P-C4'-P energy: -80.317 tors. eta vs tors. theta energy: -86.475 Dist. restrs. and SS energy: 8.561 (S_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: 129 Temperature: 1.300000 Total energy: -1349.151350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.151350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.741621 (E_RNA) where: Base-Base interactions energy: -868.761 where: short stacking energy: -389.207 Base-Backbone interact. energy: -2.941 local terms energy: -497.039971 where: bonds (distance) C4'-P energy: -129.409 bonds (distance) P-C4' energy: -99.102 flat angles C4'-P-C4' energy: -108.141 flat angles P-C4'-P energy: -61.069 tors. eta vs tors. theta energy: -99.318 Dist. restrs. and SS energy: 19.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1277.748340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.748340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.301667 (E_RNA) where: Base-Base interactions energy: -814.668 where: short stacking energy: -361.905 Base-Backbone interact. energy: -1.169 local terms energy: -477.465161 where: bonds (distance) C4'-P energy: -95.259 bonds (distance) P-C4' energy: -129.205 flat angles C4'-P-C4' energy: -111.079 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -88.143 Dist. restrs. and SS energy: 15.553 (S_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: 130 Temperature: 0.900000 Total energy: -2392.206606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.206606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.865941 (E_RNA) where: Base-Base interactions energy: -1623.014 where: short stacking energy: -695.368 Base-Backbone interact. energy: -4.621 local terms energy: -774.231274 where: bonds (distance) C4'-P energy: -145.334 bonds (distance) P-C4' energy: -147.240 flat angles C4'-P-C4' energy: -146.387 flat angles P-C4'-P energy: -112.192 tors. eta vs tors. theta energy: -223.078 Dist. restrs. and SS energy: 9.659 (S_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: 130 Temperature: 0.950000 Total energy: -2240.598355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.598355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.633094 (E_RNA) where: Base-Base interactions energy: -1505.689 where: short stacking energy: -650.778 Base-Backbone interact. energy: -5.454 local terms energy: -736.489637 where: bonds (distance) C4'-P energy: -122.487 bonds (distance) P-C4' energy: -146.130 flat angles C4'-P-C4' energy: -152.002 flat angles P-C4'-P energy: -114.908 tors. eta vs tors. theta energy: -200.963 Dist. restrs. and SS energy: 7.035 (S_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: 130 Temperature: 1.000000 Total energy: -2097.929807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.929807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.619586 (E_RNA) where: Base-Base interactions energy: -1403.710 where: short stacking energy: -650.075 Base-Backbone interact. energy: -3.937 local terms energy: -694.972648 where: bonds (distance) C4'-P energy: -126.397 bonds (distance) P-C4' energy: -135.669 flat angles C4'-P-C4' energy: -148.066 flat angles P-C4'-P energy: -93.531 tors. eta vs tors. theta energy: -191.310 Dist. restrs. and SS energy: 4.690 (S_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: -2010.971427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.971427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.740906 (E_RNA) where: Base-Base interactions energy: -1333.232 where: short stacking energy: -570.340 Base-Backbone interact. energy: -2.793 local terms energy: -678.716042 where: bonds (distance) C4'-P energy: -130.672 bonds (distance) P-C4' energy: -123.010 flat angles C4'-P-C4' energy: -156.195 flat angles P-C4'-P energy: -96.077 tors. eta vs tors. theta energy: -172.762 Dist. restrs. and SS energy: 3.769 (S_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: 130 Temperature: 1.100000 Total energy: -1819.395635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.395635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.534848 (E_RNA) where: Base-Base interactions energy: -1204.846 where: short stacking energy: -518.052 Base-Backbone interact. energy: 2.764 local terms energy: -619.453475 where: bonds (distance) C4'-P energy: -115.886 bonds (distance) P-C4' energy: -127.082 flat angles C4'-P-C4' energy: -128.671 flat angles P-C4'-P energy: -101.383 tors. eta vs tors. theta energy: -146.431 Dist. restrs. and SS energy: 2.139 (S_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: 130 Temperature: 1.150000 Total energy: -1694.281833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.281833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.485173 (E_RNA) where: Base-Base interactions energy: -1091.448 where: short stacking energy: -461.117 Base-Backbone interact. energy: -2.913 local terms energy: -605.123687 where: bonds (distance) C4'-P energy: -128.408 bonds (distance) P-C4' energy: -140.790 flat angles C4'-P-C4' energy: -124.722 flat angles P-C4'-P energy: -87.553 tors. eta vs tors. theta energy: -123.651 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1530.127591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.127591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.114043 (E_RNA) where: Base-Base interactions energy: -973.790 where: short stacking energy: -424.868 Base-Backbone interact. energy: -0.809 local terms energy: -565.515066 where: bonds (distance) C4'-P energy: -103.615 bonds (distance) P-C4' energy: -120.234 flat angles C4'-P-C4' energy: -139.367 flat angles P-C4'-P energy: -81.467 tors. eta vs tors. theta energy: -120.833 Dist. restrs. and SS energy: 9.986 (S_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: 130 Temperature: 1.250000 Total energy: -1439.923837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.923837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.481023 (E_RNA) where: Base-Base interactions energy: -957.019 where: short stacking energy: -401.255 Base-Backbone interact. energy: 1.455 local terms energy: -500.917125 where: bonds (distance) C4'-P energy: -128.731 bonds (distance) P-C4' energy: -110.232 flat angles C4'-P-C4' energy: -99.259 flat angles P-C4'-P energy: -59.156 tors. eta vs tors. theta energy: -103.539 Dist. restrs. and SS energy: 16.557 (S_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: 130 Temperature: 1.300000 Total energy: -1360.534047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.534047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.463370 (E_RNA) where: Base-Base interactions energy: -884.017 where: short stacking energy: -390.488 Base-Backbone interact. energy: -2.099 local terms energy: -492.347608 where: bonds (distance) C4'-P energy: -100.698 bonds (distance) P-C4' energy: -109.511 flat angles C4'-P-C4' energy: -112.228 flat angles P-C4'-P energy: -83.577 tors. eta vs tors. theta energy: -86.333 Dist. restrs. and SS energy: 17.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1277.281916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.281916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.200754 (E_RNA) where: Base-Base interactions energy: -835.940 where: short stacking energy: -379.531 Base-Backbone interact. energy: -2.022 local terms energy: -458.238483 where: bonds (distance) C4'-P energy: -86.536 bonds (distance) P-C4' energy: -104.752 flat angles C4'-P-C4' energy: -118.911 flat angles P-C4'-P energy: -58.461 tors. eta vs tors. theta energy: -89.579 Dist. restrs. and SS energy: 18.919 (S_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: 131 Temperature: 0.900000 Total energy: -2409.280671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.280671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.245307 (E_RNA) where: Base-Base interactions energy: -1636.109 where: short stacking energy: -688.857 Base-Backbone interact. energy: -1.827 local terms energy: -779.309659 where: bonds (distance) C4'-P energy: -154.460 bonds (distance) P-C4' energy: -149.326 flat angles C4'-P-C4' energy: -161.727 flat angles P-C4'-P energy: -103.288 tors. eta vs tors. theta energy: -210.509 Dist. restrs. and SS energy: 7.965 (S_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: 131 Temperature: 0.950000 Total energy: -2253.168441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.168441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.038006 (E_RNA) where: Base-Base interactions energy: -1517.910 where: short stacking energy: -666.851 Base-Backbone interact. energy: 1.147 local terms energy: -745.275852 where: bonds (distance) C4'-P energy: -145.710 bonds (distance) P-C4' energy: -132.112 flat angles C4'-P-C4' energy: -153.554 flat angles P-C4'-P energy: -103.293 tors. eta vs tors. theta energy: -210.607 Dist. restrs. and SS energy: 8.870 (S_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: 131 Temperature: 1.000000 Total energy: -2122.402723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.402723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.043350 (E_RNA) where: Base-Base interactions energy: -1430.352 where: short stacking energy: -643.185 Base-Backbone interact. energy: -3.249 local terms energy: -693.442675 where: bonds (distance) C4'-P energy: -123.110 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -153.422 flat angles P-C4'-P energy: -99.344 tors. eta vs tors. theta energy: -190.473 Dist. restrs. and SS energy: 4.641 (S_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: -1979.578944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.578944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.510141 (E_RNA) where: Base-Base interactions energy: -1338.893 where: short stacking energy: -555.114 Base-Backbone interact. energy: -0.315 local terms energy: -645.302121 where: bonds (distance) C4'-P energy: -122.873 bonds (distance) P-C4' energy: -137.393 flat angles C4'-P-C4' energy: -137.451 flat angles P-C4'-P energy: -96.156 tors. eta vs tors. theta energy: -151.430 Dist. restrs. and SS energy: 4.931 (S_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: 131 Temperature: 1.100000 Total energy: -1933.486168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.486168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.668539 (E_RNA) where: Base-Base interactions energy: -1305.663 where: short stacking energy: -574.702 Base-Backbone interact. energy: 1.676 local terms energy: -630.681670 where: bonds (distance) C4'-P energy: -126.471 bonds (distance) P-C4' energy: -123.624 flat angles C4'-P-C4' energy: -139.517 flat angles P-C4'-P energy: -72.141 tors. eta vs tors. theta energy: -168.928 Dist. restrs. and SS energy: 1.182 (S_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: 131 Temperature: 1.150000 Total energy: -1730.906565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.906565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.192087 (E_RNA) where: Base-Base interactions energy: -1103.721 where: short stacking energy: -460.882 Base-Backbone interact. energy: -1.262 local terms energy: -630.209006 where: bonds (distance) C4'-P energy: -128.834 bonds (distance) P-C4' energy: -137.614 flat angles C4'-P-C4' energy: -142.060 flat angles P-C4'-P energy: -88.581 tors. eta vs tors. theta energy: -133.121 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1551.255685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.255685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.318221 (E_RNA) where: Base-Base interactions energy: -993.980 where: short stacking energy: -443.861 Base-Backbone interact. energy: 0.212 local terms energy: -570.550238 where: bonds (distance) C4'-P energy: -110.547 bonds (distance) P-C4' energy: -129.636 flat angles C4'-P-C4' energy: -124.579 flat angles P-C4'-P energy: -86.730 tors. eta vs tors. theta energy: -119.058 Dist. restrs. and SS energy: 13.063 (S_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: 131 Temperature: 1.250000 Total energy: -1369.659924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.659924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.808158 (E_RNA) where: Base-Base interactions energy: -865.895 where: short stacking energy: -405.385 Base-Backbone interact. energy: -1.949 local terms energy: -514.964162 where: bonds (distance) C4'-P energy: -112.558 bonds (distance) P-C4' energy: -129.474 flat angles C4'-P-C4' energy: -109.908 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -101.125 Dist. restrs. and SS energy: 13.148 (S_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: 131 Temperature: 1.300000 Total energy: -1361.213201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.213201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.467103 (E_RNA) where: Base-Base interactions energy: -907.787 where: short stacking energy: -403.841 Base-Backbone interact. energy: 0.630 local terms energy: -471.309903 where: bonds (distance) C4'-P energy: -94.392 bonds (distance) P-C4' energy: -119.622 flat angles C4'-P-C4' energy: -117.558 flat angles P-C4'-P energy: -60.979 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: 17.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1306.331139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.331139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.418322 (E_RNA) where: Base-Base interactions energy: -857.434 where: short stacking energy: -373.190 Base-Backbone interact. energy: -1.140 local terms energy: -452.844241 where: bonds (distance) C4'-P energy: -103.962 bonds (distance) P-C4' energy: -108.563 flat angles C4'-P-C4' energy: -93.078 flat angles P-C4'-P energy: -70.054 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 5.087 (S_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: 132 Temperature: 0.900000 Total energy: -2436.289618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.289618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.360902 (E_RNA) where: Base-Base interactions energy: -1665.462 where: short stacking energy: -706.926 Base-Backbone interact. energy: -2.811 local terms energy: -778.087852 where: bonds (distance) C4'-P energy: -140.099 bonds (distance) P-C4' energy: -137.196 flat angles C4'-P-C4' energy: -170.599 flat angles P-C4'-P energy: -109.525 tors. eta vs tors. theta energy: -220.670 Dist. restrs. and SS energy: 10.071 (S_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: -2250.948248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.948248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.666377 (E_RNA) where: Base-Base interactions energy: -1522.661 where: short stacking energy: -667.556 Base-Backbone interact. energy: -1.004 local terms energy: -735.000890 where: bonds (distance) C4'-P energy: -128.015 bonds (distance) P-C4' energy: -147.646 flat angles C4'-P-C4' energy: -141.953 flat angles P-C4'-P energy: -114.938 tors. eta vs tors. theta energy: -202.448 Dist. restrs. and SS energy: 7.718 (S_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: 132 Temperature: 1.000000 Total energy: -2093.287056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.287056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.346158 (E_RNA) where: Base-Base interactions energy: -1379.197 where: short stacking energy: -610.074 Base-Backbone interact. energy: -4.719 local terms energy: -713.430505 where: bonds (distance) C4'-P energy: -128.785 bonds (distance) P-C4' energy: -134.852 flat angles C4'-P-C4' energy: -152.859 flat angles P-C4'-P energy: -109.104 tors. eta vs tors. theta energy: -187.830 Dist. restrs. and SS energy: 4.059 (S_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: -1981.163043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.163043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.371363 (E_RNA) where: Base-Base interactions energy: -1338.251 where: short stacking energy: -559.624 Base-Backbone interact. energy: -3.591 local terms energy: -644.529186 where: bonds (distance) C4'-P energy: -121.894 bonds (distance) P-C4' energy: -134.386 flat angles C4'-P-C4' energy: -134.104 flat angles P-C4'-P energy: -86.899 tors. eta vs tors. theta energy: -167.247 Dist. restrs. and SS energy: 5.208 (S_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: 132 Temperature: 1.100000 Total energy: -1904.035168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.035168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.955758 (E_RNA) where: Base-Base interactions energy: -1285.432 where: short stacking energy: -548.401 Base-Backbone interact. energy: -1.203 local terms energy: -618.320821 where: bonds (distance) C4'-P energy: -110.649 bonds (distance) P-C4' energy: -126.677 flat angles C4'-P-C4' energy: -135.001 flat angles P-C4'-P energy: -92.162 tors. eta vs tors. theta energy: -153.831 Dist. restrs. and SS energy: 0.921 (S_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: 132 Temperature: 1.150000 Total energy: -1729.231401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.231401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.685131 (E_RNA) where: Base-Base interactions energy: -1129.530 where: short stacking energy: -503.395 Base-Backbone interact. energy: -4.426 local terms energy: -603.729364 where: bonds (distance) C4'-P energy: -130.267 bonds (distance) P-C4' energy: -136.440 flat angles C4'-P-C4' energy: -139.183 flat angles P-C4'-P energy: -70.176 tors. eta vs tors. theta energy: -127.662 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1592.007001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.007001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.719546 (E_RNA) where: Base-Base interactions energy: -1000.260 where: short stacking energy: -451.629 Base-Backbone interact. energy: -1.587 local terms energy: -598.872748 where: bonds (distance) C4'-P energy: -123.662 bonds (distance) P-C4' energy: -134.386 flat angles C4'-P-C4' energy: -137.462 flat angles P-C4'-P energy: -84.351 tors. eta vs tors. theta energy: -119.012 Dist. restrs. and SS energy: 8.713 (S_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: 132 Temperature: 1.250000 Total energy: -1322.972121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.972121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.062843 (E_RNA) where: Base-Base interactions energy: -838.437 where: short stacking energy: -382.349 Base-Backbone interact. energy: -2.784 local terms energy: -500.842124 where: bonds (distance) C4'-P energy: -93.155 bonds (distance) P-C4' energy: -125.190 flat angles C4'-P-C4' energy: -126.410 flat angles P-C4'-P energy: -69.006 tors. eta vs tors. theta energy: -87.081 Dist. restrs. and SS energy: 19.091 (S_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: 132 Temperature: 1.300000 Total energy: -1455.000226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.000226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.302467 (E_RNA) where: Base-Base interactions energy: -939.883 where: short stacking energy: -411.887 Base-Backbone interact. energy: 0.144 local terms energy: -529.563252 where: bonds (distance) C4'-P energy: -124.652 bonds (distance) P-C4' energy: -113.815 flat angles C4'-P-C4' energy: -122.576 flat angles P-C4'-P energy: -66.359 tors. eta vs tors. theta energy: -102.161 Dist. restrs. and SS energy: 14.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1361.736164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.736164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.806340 (E_RNA) where: Base-Base interactions energy: -885.497 where: short stacking energy: -387.623 Base-Backbone interact. energy: 1.730 local terms energy: -483.039162 where: bonds (distance) C4'-P energy: -93.333 bonds (distance) P-C4' energy: -137.141 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: 5.070 (S_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: 133 Temperature: 0.900000 Total energy: -2397.930878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.930878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.097948 (E_RNA) where: Base-Base interactions energy: -1656.890 where: short stacking energy: -695.842 Base-Backbone interact. energy: -4.613 local terms energy: -745.595381 where: bonds (distance) C4'-P energy: -135.412 bonds (distance) P-C4' energy: -134.699 flat angles C4'-P-C4' energy: -163.747 flat angles P-C4'-P energy: -107.009 tors. eta vs tors. theta energy: -204.729 Dist. restrs. and SS energy: 9.167 (S_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: -2246.279390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.279390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.024758 (E_RNA) where: Base-Base interactions energy: -1499.035 where: short stacking energy: -666.407 Base-Backbone interact. energy: -1.744 local terms energy: -750.245940 where: bonds (distance) C4'-P energy: -137.914 bonds (distance) P-C4' energy: -144.176 flat angles C4'-P-C4' energy: -156.409 flat angles P-C4'-P energy: -108.105 tors. eta vs tors. theta energy: -203.642 Dist. restrs. and SS energy: 4.745 (S_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: 133 Temperature: 1.000000 Total energy: -2091.304660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.304660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.070643 (E_RNA) where: Base-Base interactions energy: -1365.727 where: short stacking energy: -602.723 Base-Backbone interact. energy: -6.934 local terms energy: -722.408805 where: bonds (distance) C4'-P energy: -134.738 bonds (distance) P-C4' energy: -148.686 flat angles C4'-P-C4' energy: -153.339 flat angles P-C4'-P energy: -101.132 tors. eta vs tors. theta energy: -184.514 Dist. restrs. and SS energy: 3.766 (S_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: -1968.990521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.990521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.536357 (E_RNA) where: Base-Base interactions energy: -1325.937 where: short stacking energy: -544.340 Base-Backbone interact. energy: -0.421 local terms energy: -646.178004 where: bonds (distance) C4'-P energy: -139.680 bonds (distance) P-C4' energy: -123.245 flat angles C4'-P-C4' energy: -136.774 flat angles P-C4'-P energy: -92.729 tors. eta vs tors. theta energy: -153.750 Dist. restrs. and SS energy: 3.546 (S_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: 133 Temperature: 1.100000 Total energy: -1941.739717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.739717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.081727 (E_RNA) where: Base-Base interactions energy: -1304.725 where: short stacking energy: -518.440 Base-Backbone interact. energy: -3.735 local terms energy: -635.621657 where: bonds (distance) C4'-P energy: -130.347 bonds (distance) P-C4' energy: -126.027 flat angles C4'-P-C4' energy: -137.706 flat angles P-C4'-P energy: -85.477 tors. eta vs tors. theta energy: -156.065 Dist. restrs. and SS energy: 2.342 (S_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: 133 Temperature: 1.150000 Total energy: -1739.785249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.785249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.513884 (E_RNA) where: Base-Base interactions energy: -1172.485 where: short stacking energy: -503.480 Base-Backbone interact. energy: 0.897 local terms energy: -574.926262 where: bonds (distance) C4'-P energy: -105.204 bonds (distance) P-C4' energy: -120.514 flat angles C4'-P-C4' energy: -125.888 flat angles P-C4'-P energy: -83.909 tors. eta vs tors. theta energy: -139.411 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1589.440005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.440005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.106576 (E_RNA) where: Base-Base interactions energy: -1005.764 where: short stacking energy: -453.953 Base-Backbone interact. energy: 0.040 local terms energy: -591.382627 where: bonds (distance) C4'-P energy: -116.976 bonds (distance) P-C4' energy: -133.777 flat angles C4'-P-C4' energy: -132.364 flat angles P-C4'-P energy: -86.256 tors. eta vs tors. theta energy: -122.010 Dist. restrs. and SS energy: 7.667 (S_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: -1441.470358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.470358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.183686 (E_RNA) where: Base-Base interactions energy: -934.854 where: short stacking energy: -384.060 Base-Backbone interact. energy: -1.102 local terms energy: -519.228070 where: bonds (distance) C4'-P energy: -116.230 bonds (distance) P-C4' energy: -108.194 flat angles C4'-P-C4' energy: -123.523 flat angles P-C4'-P energy: -79.290 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: 13.713 (S_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: 133 Temperature: 1.300000 Total energy: -1328.655554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.655554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.232670 (E_RNA) where: Base-Base interactions energy: -846.874 where: short stacking energy: -351.070 Base-Backbone interact. energy: -4.661 local terms energy: -491.697994 where: bonds (distance) C4'-P energy: -112.013 bonds (distance) P-C4' energy: -117.597 flat angles C4'-P-C4' energy: -116.448 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -92.698 Dist. restrs. and SS energy: 14.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1292.619061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.619061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.824648 (E_RNA) where: Base-Base interactions energy: -835.715 where: short stacking energy: -332.742 Base-Backbone interact. energy: -1.410 local terms energy: -467.700277 where: bonds (distance) C4'-P energy: -125.351 bonds (distance) P-C4' energy: -102.296 flat angles C4'-P-C4' energy: -106.941 flat angles P-C4'-P energy: -66.860 tors. eta vs tors. theta energy: -66.252 Dist. restrs. and SS energy: 12.206 (S_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: 134 Temperature: 0.900000 Total energy: -2421.480099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.480099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.934634 (E_RNA) where: Base-Base interactions energy: -1661.762 where: short stacking energy: -695.408 Base-Backbone interact. energy: 0.750 local terms energy: -770.922585 where: bonds (distance) C4'-P energy: -146.762 bonds (distance) P-C4' energy: -145.051 flat angles C4'-P-C4' energy: -162.850 flat angles P-C4'-P energy: -108.786 tors. eta vs tors. theta energy: -207.473 Dist. restrs. and SS energy: 10.455 (S_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: -2266.070674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.070674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.392457 (E_RNA) where: Base-Base interactions energy: -1529.649 where: short stacking energy: -662.598 Base-Backbone interact. energy: -2.648 local terms energy: -738.095948 where: bonds (distance) C4'-P energy: -130.271 bonds (distance) P-C4' energy: -137.838 flat angles C4'-P-C4' energy: -163.017 flat angles P-C4'-P energy: -101.722 tors. eta vs tors. theta energy: -205.248 Dist. restrs. and SS energy: 4.322 (S_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: 134 Temperature: 1.000000 Total energy: -2082.727583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.727583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.243910 (E_RNA) where: Base-Base interactions energy: -1408.842 where: short stacking energy: -612.149 Base-Backbone interact. energy: 0.867 local terms energy: -679.268525 where: bonds (distance) C4'-P energy: -131.454 bonds (distance) P-C4' energy: -133.167 flat angles C4'-P-C4' energy: -153.002 flat angles P-C4'-P energy: -87.765 tors. eta vs tors. theta energy: -173.881 Dist. restrs. and SS energy: 4.516 (S_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: -2037.030842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.030842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.737597 (E_RNA) where: Base-Base interactions energy: -1393.950 where: short stacking energy: -587.369 Base-Backbone interact. energy: -7.280 local terms energy: -637.507169 where: bonds (distance) C4'-P energy: -116.581 bonds (distance) P-C4' energy: -130.841 flat angles C4'-P-C4' energy: -140.270 flat angles P-C4'-P energy: -85.923 tors. eta vs tors. theta energy: -163.892 Dist. restrs. and SS energy: 1.707 (S_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: 134 Temperature: 1.100000 Total energy: -1951.387445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.387445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.184874 (E_RNA) where: Base-Base interactions energy: -1314.721 where: short stacking energy: -564.389 Base-Backbone interact. energy: -1.898 local terms energy: -636.565727 where: bonds (distance) C4'-P energy: -122.963 bonds (distance) P-C4' energy: -130.181 flat angles C4'-P-C4' energy: -135.926 flat angles P-C4'-P energy: -91.637 tors. eta vs tors. theta energy: -155.859 Dist. restrs. and SS energy: 1.797 (S_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: 134 Temperature: 1.150000 Total energy: -1695.789382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.789382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.270955 (E_RNA) where: Base-Base interactions energy: -1144.313 where: short stacking energy: -490.966 Base-Backbone interact. energy: -3.330 local terms energy: -553.628012 where: bonds (distance) C4'-P energy: -108.456 bonds (distance) P-C4' energy: -125.430 flat angles C4'-P-C4' energy: -125.414 flat angles P-C4'-P energy: -73.866 tors. eta vs tors. theta energy: -120.462 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1580.963225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.963225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.268295 (E_RNA) where: Base-Base interactions energy: -1021.912 where: short stacking energy: -442.613 Base-Backbone interact. energy: -2.425 local terms energy: -563.932031 where: bonds (distance) C4'-P energy: -121.652 bonds (distance) P-C4' energy: -116.724 flat angles C4'-P-C4' energy: -127.196 flat angles P-C4'-P energy: -72.206 tors. eta vs tors. theta energy: -126.155 Dist. restrs. and SS energy: 7.305 (S_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: -1432.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.142368 (E_RNA) where: Base-Base interactions energy: -935.727 where: short stacking energy: -395.517 Base-Backbone interact. energy: -0.872 local terms energy: -509.543171 where: bonds (distance) C4'-P energy: -111.073 bonds (distance) P-C4' energy: -128.615 flat angles C4'-P-C4' energy: -123.210 flat angles P-C4'-P energy: -69.327 tors. eta vs tors. theta energy: -77.317 Dist. restrs. and SS energy: 13.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1328.188747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.188747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.991713 (E_RNA) where: Base-Base interactions energy: -839.183 where: short stacking energy: -350.666 Base-Backbone interact. energy: 5.773 local terms energy: -506.582003 where: bonds (distance) C4'-P energy: -110.888 bonds (distance) P-C4' energy: -130.045 flat angles C4'-P-C4' energy: -113.122 flat angles P-C4'-P energy: -81.620 tors. eta vs tors. theta energy: -70.907 Dist. restrs. and SS energy: 11.803 (S_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: 134 Temperature: 1.350000 Total energy: -1204.654751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.654751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.667026 (E_RNA) where: Base-Base interactions energy: -774.960 where: short stacking energy: -324.312 Base-Backbone interact. energy: -0.854 local terms energy: -443.853020 where: bonds (distance) C4'-P energy: -111.535 bonds (distance) P-C4' energy: -117.022 flat angles C4'-P-C4' energy: -100.125 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 15.012 (S_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: 135 Temperature: 0.900000 Total energy: -2452.094944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.094944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.328776 (E_RNA) where: Base-Base interactions energy: -1704.965 where: short stacking energy: -714.763 Base-Backbone interact. energy: -2.416 local terms energy: -754.948020 where: bonds (distance) C4'-P energy: -153.525 bonds (distance) P-C4' energy: -122.808 flat angles C4'-P-C4' energy: -154.935 flat angles P-C4'-P energy: -114.283 tors. eta vs tors. theta energy: -209.396 Dist. restrs. and SS energy: 10.234 (S_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: -2240.182374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.182374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.504547 (E_RNA) where: Base-Base interactions energy: -1503.104 where: short stacking energy: -672.124 Base-Backbone interact. energy: 6.176 local terms energy: -746.576506 where: bonds (distance) C4'-P energy: -135.949 bonds (distance) P-C4' energy: -143.661 flat angles C4'-P-C4' energy: -172.377 flat angles P-C4'-P energy: -98.466 tors. eta vs tors. theta energy: -196.123 Dist. restrs. and SS energy: 3.322 (S_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: 135 Temperature: 1.000000 Total energy: -2114.122520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.122520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.197499 (E_RNA) where: Base-Base interactions energy: -1415.414 where: short stacking energy: -631.124 Base-Backbone interact. energy: -0.197 local terms energy: -703.586254 where: bonds (distance) C4'-P energy: -134.068 bonds (distance) P-C4' energy: -129.083 flat angles C4'-P-C4' energy: -158.566 flat angles P-C4'-P energy: -94.023 tors. eta vs tors. theta energy: -187.846 Dist. restrs. and SS energy: 5.075 (S_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: -2028.783752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.783752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.737835 (E_RNA) where: Base-Base interactions energy: -1359.509 where: short stacking energy: -577.824 Base-Backbone interact. energy: -2.901 local terms energy: -668.327802 where: bonds (distance) C4'-P energy: -133.119 bonds (distance) P-C4' energy: -129.016 flat angles C4'-P-C4' energy: -141.708 flat angles P-C4'-P energy: -94.595 tors. eta vs tors. theta energy: -169.889 Dist. restrs. and SS energy: 1.954 (S_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: 135 Temperature: 1.100000 Total energy: -1955.933427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.933427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.921361 (E_RNA) where: Base-Base interactions energy: -1320.733 where: short stacking energy: -540.208 Base-Backbone interact. energy: -1.684 local terms energy: -636.504102 where: bonds (distance) C4'-P energy: -125.516 bonds (distance) P-C4' energy: -131.950 flat angles C4'-P-C4' energy: -133.396 flat angles P-C4'-P energy: -81.063 tors. eta vs tors. theta energy: -164.579 Dist. restrs. and SS energy: 2.988 (S_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: 135 Temperature: 1.150000 Total energy: -1749.396557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.396557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.044325 (E_RNA) where: Base-Base interactions energy: -1162.845 where: short stacking energy: -499.036 Base-Backbone interact. energy: -1.338 local terms energy: -590.861194 where: bonds (distance) C4'-P energy: -118.049 bonds (distance) P-C4' energy: -136.119 flat angles C4'-P-C4' energy: -124.638 flat angles P-C4'-P energy: -93.243 tors. eta vs tors. theta energy: -118.813 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1524.905731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.905731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.806798 (E_RNA) where: Base-Base interactions energy: -973.817 where: short stacking energy: -434.665 Base-Backbone interact. energy: -0.291 local terms energy: -559.699313 where: bonds (distance) C4'-P energy: -115.441 bonds (distance) P-C4' energy: -132.787 flat angles C4'-P-C4' energy: -131.681 flat angles P-C4'-P energy: -73.586 tors. eta vs tors. theta energy: -106.204 Dist. restrs. and SS energy: 8.901 (S_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: -1440.671211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.671211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.635761 (E_RNA) where: Base-Base interactions energy: -941.211 where: short stacking energy: -403.473 Base-Backbone interact. energy: -3.322 local terms energy: -503.102458 where: bonds (distance) C4'-P energy: -98.496 bonds (distance) P-C4' energy: -125.883 flat angles C4'-P-C4' energy: -115.981 flat angles P-C4'-P energy: -69.267 tors. eta vs tors. theta energy: -93.476 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1301.706406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.706406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.078461 (E_RNA) where: Base-Base interactions energy: -810.303 where: short stacking energy: -332.821 Base-Backbone interact. energy: 0.071 local terms energy: -507.845632 where: bonds (distance) C4'-P energy: -118.698 bonds (distance) P-C4' energy: -119.634 flat angles C4'-P-C4' energy: -132.044 flat angles P-C4'-P energy: -66.401 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: 16.372 (S_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: 135 Temperature: 1.350000 Total energy: -1210.769150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.330981 (E_RNA) where: Base-Base interactions energy: -762.898 where: short stacking energy: -321.744 Base-Backbone interact. energy: 2.837 local terms energy: -464.269813 where: bonds (distance) C4'-P energy: -119.415 bonds (distance) P-C4' energy: -103.445 flat angles C4'-P-C4' energy: -100.632 flat angles P-C4'-P energy: -65.374 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 13.562 (S_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: 136 Temperature: 0.900000 Total energy: -2390.225757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.225757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.584433 (E_RNA) where: Base-Base interactions energy: -1641.069 where: short stacking energy: -694.184 Base-Backbone interact. energy: -3.717 local terms energy: -755.798368 where: bonds (distance) C4'-P energy: -143.922 bonds (distance) P-C4' energy: -149.830 flat angles C4'-P-C4' energy: -159.616 flat angles P-C4'-P energy: -94.540 tors. eta vs tors. theta energy: -207.891 Dist. restrs. and SS energy: 10.359 (S_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: -2255.631207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.631207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.075069 (E_RNA) where: Base-Base interactions energy: -1503.534 where: short stacking energy: -648.317 Base-Backbone interact. energy: -3.831 local terms energy: -751.709861 where: bonds (distance) C4'-P energy: -127.011 bonds (distance) P-C4' energy: -140.186 flat angles C4'-P-C4' energy: -167.187 flat angles P-C4'-P energy: -108.512 tors. eta vs tors. theta energy: -208.814 Dist. restrs. and SS energy: 3.444 (S_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: 136 Temperature: 1.000000 Total energy: -2103.928175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.928175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.629888 (E_RNA) where: Base-Base interactions energy: -1428.066 where: short stacking energy: -608.514 Base-Backbone interact. energy: -2.386 local terms energy: -679.177716 where: bonds (distance) C4'-P energy: -109.073 bonds (distance) P-C4' energy: -134.536 flat angles C4'-P-C4' energy: -145.770 flat angles P-C4'-P energy: -94.064 tors. eta vs tors. theta energy: -195.736 Dist. restrs. and SS energy: 5.702 (S_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: -2040.992992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.992992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.417117 (E_RNA) where: Base-Base interactions energy: -1390.546 where: short stacking energy: -576.250 Base-Backbone interact. energy: -4.748 local terms energy: -651.123020 where: bonds (distance) C4'-P energy: -113.431 bonds (distance) P-C4' energy: -128.249 flat angles C4'-P-C4' energy: -132.303 flat angles P-C4'-P energy: -103.506 tors. eta vs tors. theta energy: -173.633 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1949.602336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.602336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.597158 (E_RNA) where: Base-Base interactions energy: -1308.522 where: short stacking energy: -566.951 Base-Backbone interact. energy: -2.990 local terms energy: -643.085624 where: bonds (distance) C4'-P energy: -125.974 bonds (distance) P-C4' energy: -126.861 flat angles C4'-P-C4' energy: -146.236 flat angles P-C4'-P energy: -85.449 tors. eta vs tors. theta energy: -158.565 Dist. restrs. and SS energy: 4.995 (S_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: 136 Temperature: 1.150000 Total energy: -1719.606606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.606606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.535419 (E_RNA) where: Base-Base interactions energy: -1143.692 where: short stacking energy: -472.522 Base-Backbone interact. energy: -2.194 local terms energy: -579.648986 where: bonds (distance) C4'-P energy: -121.970 bonds (distance) P-C4' energy: -129.014 flat angles C4'-P-C4' energy: -131.006 flat angles P-C4'-P energy: -85.285 tors. eta vs tors. theta energy: -112.375 Dist. restrs. and SS energy: 5.929 (S_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: 136 Temperature: 1.200000 Total energy: -1608.394572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.394572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.701482 (E_RNA) where: Base-Base interactions energy: -1055.323 where: short stacking energy: -460.984 Base-Backbone interact. energy: 3.252 local terms energy: -562.630630 where: bonds (distance) C4'-P energy: -105.427 bonds (distance) P-C4' energy: -136.273 flat angles C4'-P-C4' energy: -122.432 flat angles P-C4'-P energy: -84.307 tors. eta vs tors. theta energy: -114.191 Dist. restrs. and SS energy: 6.307 (S_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: -1428.285952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.285952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.749693 (E_RNA) where: Base-Base interactions energy: -948.661 where: short stacking energy: -396.868 Base-Backbone interact. energy: -2.097 local terms energy: -487.991797 where: bonds (distance) C4'-P energy: -107.470 bonds (distance) P-C4' energy: -98.828 flat angles C4'-P-C4' energy: -123.021 flat angles P-C4'-P energy: -74.956 tors. eta vs tors. theta energy: -83.717 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1351.134098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.134098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.193729 (E_RNA) where: Base-Base interactions energy: -884.347 where: short stacking energy: -398.466 Base-Backbone interact. energy: -0.076 local terms energy: -478.770323 where: bonds (distance) C4'-P energy: -83.030 bonds (distance) P-C4' energy: -105.690 flat angles C4'-P-C4' energy: -120.469 flat angles P-C4'-P energy: -75.915 tors. eta vs tors. theta energy: -93.666 Dist. restrs. and SS energy: 12.060 (S_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: 136 Temperature: 1.350000 Total energy: -1173.521225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.521225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.757054 (E_RNA) where: Base-Base interactions energy: -734.143 where: short stacking energy: -317.972 Base-Backbone interact. energy: 0.077 local terms energy: -450.691083 where: bonds (distance) C4'-P energy: -95.099 bonds (distance) P-C4' energy: -122.986 flat angles C4'-P-C4' energy: -106.735 flat angles P-C4'-P energy: -81.660 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 11.236 (S_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: 137 Temperature: 0.900000 Total energy: -2420.603352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.603352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.151002 (E_RNA) where: Base-Base interactions energy: -1672.172 where: short stacking energy: -695.047 Base-Backbone interact. energy: -1.678 local terms energy: -755.300883 where: bonds (distance) C4'-P energy: -135.925 bonds (distance) P-C4' energy: -122.144 flat angles C4'-P-C4' energy: -171.392 flat angles P-C4'-P energy: -113.537 tors. eta vs tors. theta energy: -212.303 Dist. restrs. and SS energy: 8.548 (S_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: 137 Temperature: 0.950000 Total energy: -2246.749917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.749917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.242959 (E_RNA) where: Base-Base interactions energy: -1505.532 where: short stacking energy: -643.622 Base-Backbone interact. energy: -1.718 local terms energy: -742.993035 where: bonds (distance) C4'-P energy: -140.511 bonds (distance) P-C4' energy: -141.911 flat angles C4'-P-C4' energy: -156.074 flat angles P-C4'-P energy: -106.359 tors. eta vs tors. theta energy: -198.139 Dist. restrs. and SS energy: 3.493 (S_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: 137 Temperature: 1.000000 Total energy: -2103.316481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.316481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.687108 (E_RNA) where: Base-Base interactions energy: -1418.300 where: short stacking energy: -608.825 Base-Backbone interact. energy: -1.222 local terms energy: -687.165133 where: bonds (distance) C4'-P energy: -132.595 bonds (distance) P-C4' energy: -133.776 flat angles C4'-P-C4' energy: -141.737 flat angles P-C4'-P energy: -93.792 tors. eta vs tors. theta energy: -185.265 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1987.506873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.506873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.677385 (E_RNA) where: Base-Base interactions energy: -1330.666 where: short stacking energy: -570.993 Base-Backbone interact. energy: -2.964 local terms energy: -657.047375 where: bonds (distance) C4'-P energy: -140.180 bonds (distance) P-C4' energy: -118.029 flat angles C4'-P-C4' energy: -148.288 flat angles P-C4'-P energy: -87.849 tors. eta vs tors. theta energy: -162.701 Dist. restrs. and SS energy: 3.171 (S_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: 137 Temperature: 1.100000 Total energy: -1944.680566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.680566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.441546 (E_RNA) where: Base-Base interactions energy: -1306.470 where: short stacking energy: -576.686 Base-Backbone interact. energy: -2.411 local terms energy: -637.561078 where: bonds (distance) C4'-P energy: -119.317 bonds (distance) P-C4' energy: -132.469 flat angles C4'-P-C4' energy: -134.546 flat angles P-C4'-P energy: -90.232 tors. eta vs tors. theta energy: -160.997 Dist. restrs. and SS energy: 1.761 (S_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: 137 Temperature: 1.150000 Total energy: -1691.939309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.211171 (E_RNA) where: Base-Base interactions energy: -1147.282 where: short stacking energy: -487.660 Base-Backbone interact. energy: 2.359 local terms energy: -550.288336 where: bonds (distance) C4'-P energy: -106.678 bonds (distance) P-C4' energy: -118.060 flat angles C4'-P-C4' energy: -136.218 flat angles P-C4'-P energy: -74.603 tors. eta vs tors. theta energy: -114.729 Dist. restrs. and SS energy: 3.272 (S_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: 137 Temperature: 1.200000 Total energy: -1563.023954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.478254 (E_RNA) where: Base-Base interactions energy: -997.636 where: short stacking energy: -421.182 Base-Backbone interact. energy: -0.620 local terms energy: -572.223092 where: bonds (distance) C4'-P energy: -108.839 bonds (distance) P-C4' energy: -131.197 flat angles C4'-P-C4' energy: -129.285 flat angles P-C4'-P energy: -90.933 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: 7.454 (S_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: -1467.776134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.776134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.856497 (E_RNA) where: Base-Base interactions energy: -940.802 where: short stacking energy: -425.808 Base-Backbone interact. energy: -2.242 local terms energy: -532.812349 where: bonds (distance) C4'-P energy: -118.675 bonds (distance) P-C4' energy: -124.336 flat angles C4'-P-C4' energy: -122.740 flat angles P-C4'-P energy: -70.377 tors. eta vs tors. theta energy: -96.684 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1359.303734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.303734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.067768 (E_RNA) where: Base-Base interactions energy: -893.062 where: short stacking energy: -382.392 Base-Backbone interact. energy: 0.819 local terms energy: -477.824246 where: bonds (distance) C4'-P energy: -123.338 bonds (distance) P-C4' energy: -112.484 flat angles C4'-P-C4' energy: -113.772 flat angles P-C4'-P energy: -65.500 tors. eta vs tors. theta energy: -62.730 Dist. restrs. and SS energy: 10.764 (S_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: 137 Temperature: 1.350000 Total energy: -1134.770115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.770115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.615237 (E_RNA) where: Base-Base interactions energy: -720.775 where: short stacking energy: -302.290 Base-Backbone interact. energy: -4.303 local terms energy: -437.537199 where: bonds (distance) C4'-P energy: -103.020 bonds (distance) P-C4' energy: -124.305 flat angles C4'-P-C4' energy: -105.678 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -62.346 Dist. restrs. and SS energy: 27.845 (S_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: 138 Temperature: 0.900000 Total energy: -2449.287716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.287716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.313192 (E_RNA) where: Base-Base interactions energy: -1706.759 where: short stacking energy: -699.059 Base-Backbone interact. energy: -4.529 local terms energy: -749.025057 where: bonds (distance) C4'-P energy: -145.627 bonds (distance) P-C4' energy: -143.990 flat angles C4'-P-C4' energy: -157.624 flat angles P-C4'-P energy: -95.810 tors. eta vs tors. theta energy: -205.975 Dist. restrs. and SS energy: 11.025 (S_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: 138 Temperature: 0.950000 Total energy: -2260.260775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.260775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.371806 (E_RNA) where: Base-Base interactions energy: -1521.070 where: short stacking energy: -651.206 Base-Backbone interact. energy: -5.303 local terms energy: -737.998407 where: bonds (distance) C4'-P energy: -123.077 bonds (distance) P-C4' energy: -140.154 flat angles C4'-P-C4' energy: -160.107 flat angles P-C4'-P energy: -94.596 tors. eta vs tors. theta energy: -220.065 Dist. restrs. and SS energy: 4.111 (S_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: 138 Temperature: 1.000000 Total energy: -2104.918491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.918491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.091295 (E_RNA) where: Base-Base interactions energy: -1390.623 where: short stacking energy: -607.955 Base-Backbone interact. energy: -1.191 local terms energy: -717.277620 where: bonds (distance) C4'-P energy: -153.487 bonds (distance) P-C4' energy: -133.052 flat angles C4'-P-C4' energy: -145.335 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -191.197 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1982.029358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.029358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.638877 (E_RNA) where: Base-Base interactions energy: -1319.820 where: short stacking energy: -565.306 Base-Backbone interact. energy: 1.556 local terms energy: -666.375084 where: bonds (distance) C4'-P energy: -125.529 bonds (distance) P-C4' energy: -130.976 flat angles C4'-P-C4' energy: -145.355 flat angles P-C4'-P energy: -103.016 tors. eta vs tors. theta energy: -161.500 Dist. restrs. and SS energy: 2.610 (S_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: 138 Temperature: 1.100000 Total energy: -1927.730130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.730130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.408864 (E_RNA) where: Base-Base interactions energy: -1283.128 where: short stacking energy: -593.378 Base-Backbone interact. energy: -2.054 local terms energy: -648.227454 where: bonds (distance) C4'-P energy: -119.902 bonds (distance) P-C4' energy: -129.091 flat angles C4'-P-C4' energy: -129.396 flat angles P-C4'-P energy: -91.208 tors. eta vs tors. theta energy: -178.631 Dist. restrs. and SS energy: 5.679 (S_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: 138 Temperature: 1.150000 Total energy: -1703.446992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.446992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.173944 (E_RNA) where: Base-Base interactions energy: -1151.074 where: short stacking energy: -470.892 Base-Backbone interact. energy: -0.111 local terms energy: -557.988637 where: bonds (distance) C4'-P energy: -104.228 bonds (distance) P-C4' energy: -109.922 flat angles C4'-P-C4' energy: -149.199 flat angles P-C4'-P energy: -82.378 tors. eta vs tors. theta energy: -112.263 Dist. restrs. and SS energy: 5.727 (S_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: 138 Temperature: 1.200000 Total energy: -1581.282432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.282432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.287301 (E_RNA) where: Base-Base interactions energy: -1043.840 where: short stacking energy: -465.642 Base-Backbone interact. energy: -1.171 local terms energy: -543.276129 where: bonds (distance) C4'-P energy: -112.173 bonds (distance) P-C4' energy: -117.619 flat angles C4'-P-C4' energy: -126.553 flat angles P-C4'-P energy: -71.176 tors. eta vs tors. theta energy: -115.756 Dist. restrs. and SS energy: 7.005 (S_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: 138 Temperature: 1.250000 Total energy: -1462.155770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.155770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.851285 (E_RNA) where: Base-Base interactions energy: -968.763 where: short stacking energy: -410.324 Base-Backbone interact. energy: -0.398 local terms energy: -501.690830 where: bonds (distance) C4'-P energy: -114.095 bonds (distance) P-C4' energy: -121.073 flat angles C4'-P-C4' energy: -110.355 flat angles P-C4'-P energy: -69.140 tors. eta vs tors. theta energy: -87.027 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1385.127561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.127561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.015962 (E_RNA) where: Base-Base interactions energy: -916.636 where: short stacking energy: -387.688 Base-Backbone interact. energy: -1.822 local terms energy: -480.558451 where: bonds (distance) C4'-P energy: -109.592 bonds (distance) P-C4' energy: -107.371 flat angles C4'-P-C4' energy: -111.332 flat angles P-C4'-P energy: -76.980 tors. eta vs tors. theta energy: -75.284 Dist. restrs. and SS energy: 13.888 (S_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: 138 Temperature: 1.350000 Total energy: -1128.626038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.626038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.107357 (E_RNA) where: Base-Base interactions energy: -711.497 where: short stacking energy: -311.734 Base-Backbone interact. energy: -1.718 local terms energy: -435.892221 where: bonds (distance) C4'-P energy: -95.073 bonds (distance) P-C4' energy: -107.068 flat angles C4'-P-C4' energy: -100.038 flat angles P-C4'-P energy: -80.433 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 20.481 (S_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: 139 Temperature: 0.900000 Total energy: -2411.297181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.297181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.038339 (E_RNA) where: Base-Base interactions energy: -1678.313 where: short stacking energy: -682.711 Base-Backbone interact. energy: -4.673 local terms energy: -738.052278 where: bonds (distance) C4'-P energy: -145.429 bonds (distance) P-C4' energy: -121.033 flat angles C4'-P-C4' energy: -151.573 flat angles P-C4'-P energy: -107.308 tors. eta vs tors. theta energy: -212.710 Dist. restrs. and SS energy: 9.741 (S_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: 139 Temperature: 0.950000 Total energy: -2247.051902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.051902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.031104 (E_RNA) where: Base-Base interactions energy: -1497.082 where: short stacking energy: -654.935 Base-Backbone interact. energy: -3.402 local terms energy: -751.547698 where: bonds (distance) C4'-P energy: -126.721 bonds (distance) P-C4' energy: -150.070 flat angles C4'-P-C4' energy: -150.883 flat angles P-C4'-P energy: -107.223 tors. eta vs tors. theta energy: -216.650 Dist. restrs. and SS energy: 4.979 (S_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: 139 Temperature: 1.000000 Total energy: -2110.548573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.548573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.563377 (E_RNA) where: Base-Base interactions energy: -1445.533 where: short stacking energy: -612.849 Base-Backbone interact. energy: -4.029 local terms energy: -667.001109 where: bonds (distance) C4'-P energy: -121.698 bonds (distance) P-C4' energy: -129.177 flat angles C4'-P-C4' energy: -148.944 flat angles P-C4'-P energy: -85.033 tors. eta vs tors. theta energy: -182.149 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2010.109264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.109264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.314374 (E_RNA) where: Base-Base interactions energy: -1349.839 where: short stacking energy: -613.482 Base-Backbone interact. energy: -3.335 local terms energy: -659.140281 where: bonds (distance) C4'-P energy: -107.468 bonds (distance) P-C4' energy: -129.035 flat angles C4'-P-C4' energy: -149.892 flat angles P-C4'-P energy: -97.418 tors. eta vs tors. theta energy: -175.327 Dist. restrs. and SS energy: 2.205 (S_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: 139 Temperature: 1.100000 Total energy: -1923.771547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.771547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.644893 (E_RNA) where: Base-Base interactions energy: -1263.522 where: short stacking energy: -512.218 Base-Backbone interact. energy: -0.999 local terms energy: -663.124120 where: bonds (distance) C4'-P energy: -128.294 bonds (distance) P-C4' energy: -137.257 flat angles C4'-P-C4' energy: -141.266 flat angles P-C4'-P energy: -97.537 tors. eta vs tors. theta energy: -158.770 Dist. restrs. and SS energy: 3.873 (S_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: 139 Temperature: 1.150000 Total energy: -1662.432466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.432466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.388073 (E_RNA) where: Base-Base interactions energy: -1083.503 where: short stacking energy: -453.279 Base-Backbone interact. energy: 2.062 local terms energy: -586.947331 where: bonds (distance) C4'-P energy: -127.468 bonds (distance) P-C4' energy: -122.691 flat angles C4'-P-C4' energy: -141.536 flat angles P-C4'-P energy: -92.122 tors. eta vs tors. theta energy: -103.132 Dist. restrs. and SS energy: 5.956 (S_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: 139 Temperature: 1.200000 Total energy: -1583.285770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.285770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.664049 (E_RNA) where: Base-Base interactions energy: -1046.276 where: short stacking energy: -451.423 Base-Backbone interact. energy: 5.574 local terms energy: -548.962636 where: bonds (distance) C4'-P energy: -112.754 bonds (distance) P-C4' energy: -112.895 flat angles C4'-P-C4' energy: -130.910 flat angles P-C4'-P energy: -93.874 tors. eta vs tors. theta energy: -98.529 Dist. restrs. and SS energy: 6.378 (S_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: 139 Temperature: 1.250000 Total energy: -1478.271220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.271220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.823539 (E_RNA) where: Base-Base interactions energy: -973.659 where: short stacking energy: -437.834 Base-Backbone interact. energy: -2.340 local terms energy: -515.825061 where: bonds (distance) C4'-P energy: -97.941 bonds (distance) P-C4' energy: -121.052 flat angles C4'-P-C4' energy: -117.124 flat angles P-C4'-P energy: -83.849 tors. eta vs tors. theta energy: -95.860 Dist. restrs. and SS energy: 13.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1360.451724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.451724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.481461 (E_RNA) where: Base-Base interactions energy: -898.319 where: short stacking energy: -378.795 Base-Backbone interact. energy: 9.226 local terms energy: -482.388845 where: bonds (distance) C4'-P energy: -89.695 bonds (distance) P-C4' energy: -109.006 flat angles C4'-P-C4' energy: -122.192 flat angles P-C4'-P energy: -65.274 tors. eta vs tors. theta energy: -96.222 Dist. restrs. and SS energy: 11.030 (S_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: 139 Temperature: 1.350000 Total energy: -1123.218757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.218757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.681743 (E_RNA) where: Base-Base interactions energy: -698.223 where: short stacking energy: -298.741 Base-Backbone interact. energy: -2.311 local terms energy: -448.147127 where: bonds (distance) C4'-P energy: -108.794 bonds (distance) P-C4' energy: -121.858 flat angles C4'-P-C4' energy: -121.091 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 25.463 (S_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: 140 Temperature: 0.900000 Total energy: -2433.492075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.492075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.312881 (E_RNA) where: Base-Base interactions energy: -1689.215 where: short stacking energy: -696.748 Base-Backbone interact. energy: -1.566 local terms energy: -750.531777 where: bonds (distance) C4'-P energy: -132.136 bonds (distance) P-C4' energy: -134.017 flat angles C4'-P-C4' energy: -157.599 flat angles P-C4'-P energy: -103.711 tors. eta vs tors. theta energy: -223.070 Dist. restrs. and SS energy: 7.821 (S_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: 140 Temperature: 0.950000 Total energy: -2243.840132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.840132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.652626 (E_RNA) where: Base-Base interactions energy: -1520.008 where: short stacking energy: -671.540 Base-Backbone interact. energy: -3.580 local terms energy: -725.064719 where: bonds (distance) C4'-P energy: -130.418 bonds (distance) P-C4' energy: -123.089 flat angles C4'-P-C4' energy: -156.205 flat angles P-C4'-P energy: -109.654 tors. eta vs tors. theta energy: -205.700 Dist. restrs. and SS energy: 4.812 (S_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: 140 Temperature: 1.000000 Total energy: -2101.629297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.629297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.852771 (E_RNA) where: Base-Base interactions energy: -1409.810 where: short stacking energy: -640.130 Base-Backbone interact. energy: -3.722 local terms energy: -692.320921 where: bonds (distance) C4'-P energy: -138.424 bonds (distance) P-C4' energy: -124.308 flat angles C4'-P-C4' energy: -142.819 flat angles P-C4'-P energy: -98.644 tors. eta vs tors. theta energy: -188.125 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1984.452756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.452756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.534257 (E_RNA) where: Base-Base interactions energy: -1337.975 where: short stacking energy: -580.856 Base-Backbone interact. energy: 1.315 local terms energy: -650.874271 where: bonds (distance) C4'-P energy: -134.842 bonds (distance) P-C4' energy: -139.815 flat angles C4'-P-C4' energy: -130.449 flat angles P-C4'-P energy: -78.097 tors. eta vs tors. theta energy: -167.672 Dist. restrs. and SS energy: 3.082 (S_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: 140 Temperature: 1.100000 Total energy: -1946.849819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.849819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.105087 (E_RNA) where: Base-Base interactions energy: -1293.381 where: short stacking energy: -571.314 Base-Backbone interact. energy: -1.610 local terms energy: -658.113989 where: bonds (distance) C4'-P energy: -113.538 bonds (distance) P-C4' energy: -122.473 flat angles C4'-P-C4' energy: -153.112 flat angles P-C4'-P energy: -98.964 tors. eta vs tors. theta energy: -170.026 Dist. restrs. and SS energy: 6.255 (S_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: 140 Temperature: 1.150000 Total energy: -1664.338915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.338915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.378546 (E_RNA) where: Base-Base interactions energy: -1077.221 where: short stacking energy: -442.659 Base-Backbone interact. energy: -2.894 local terms energy: -587.263784 where: bonds (distance) C4'-P energy: -128.641 bonds (distance) P-C4' energy: -133.800 flat angles C4'-P-C4' energy: -120.614 flat angles P-C4'-P energy: -84.326 tors. eta vs tors. theta energy: -119.883 Dist. restrs. and SS energy: 3.040 (S_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: -1472.864277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.864277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.651255 (E_RNA) where: Base-Base interactions energy: -944.462 where: short stacking energy: -403.164 Base-Backbone interact. energy: 0.328 local terms energy: -537.517306 where: bonds (distance) C4'-P energy: -101.133 bonds (distance) P-C4' energy: -125.937 flat angles C4'-P-C4' energy: -121.914 flat angles P-C4'-P energy: -81.146 tors. eta vs tors. theta energy: -107.387 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1522.115417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.115417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.410091 (E_RNA) where: Base-Base interactions energy: -969.524 where: short stacking energy: -413.486 Base-Backbone interact. energy: -3.931 local terms energy: -553.955063 where: bonds (distance) C4'-P energy: -120.845 bonds (distance) P-C4' energy: -125.101 flat angles C4'-P-C4' energy: -133.263 flat angles P-C4'-P energy: -76.739 tors. eta vs tors. theta energy: -98.006 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1445.383317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.383317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.376041 (E_RNA) where: Base-Base interactions energy: -933.913 where: short stacking energy: -399.104 Base-Backbone interact. energy: -1.448 local terms energy: -512.015082 where: bonds (distance) C4'-P energy: -114.480 bonds (distance) P-C4' energy: -120.848 flat angles C4'-P-C4' energy: -108.826 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -104.444 Dist. restrs. and SS energy: 1.993 (S_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: 140 Temperature: 1.350000 Total energy: -1184.201610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.201610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.168205 (E_RNA) where: Base-Base interactions energy: -759.424 where: short stacking energy: -330.088 Base-Backbone interact. energy: 3.315 local terms energy: -451.058955 where: bonds (distance) C4'-P energy: -102.308 bonds (distance) P-C4' energy: -114.042 flat angles C4'-P-C4' energy: -99.134 flat angles P-C4'-P energy: -71.678 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: 22.967 (S_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: 141 Temperature: 0.900000 Total energy: -2441.813210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.813210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.243683 (E_RNA) where: Base-Base interactions energy: -1695.118 where: short stacking energy: -701.326 Base-Backbone interact. energy: 2.901 local terms energy: -759.026089 where: bonds (distance) C4'-P energy: -148.029 bonds (distance) P-C4' energy: -137.601 flat angles C4'-P-C4' energy: -157.601 flat angles P-C4'-P energy: -101.588 tors. eta vs tors. theta energy: -214.207 Dist. restrs. and SS energy: 9.430 (S_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: 141 Temperature: 0.950000 Total energy: -2256.357658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.357658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.195858 (E_RNA) where: Base-Base interactions energy: -1514.324 where: short stacking energy: -667.110 Base-Backbone interact. energy: -3.421 local terms energy: -743.451076 where: bonds (distance) C4'-P energy: -137.922 bonds (distance) P-C4' energy: -135.089 flat angles C4'-P-C4' energy: -159.158 flat angles P-C4'-P energy: -110.217 tors. eta vs tors. theta energy: -201.064 Dist. restrs. and SS energy: 4.838 (S_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: 141 Temperature: 1.000000 Total energy: -2134.626619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.626619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.595594 (E_RNA) where: Base-Base interactions energy: -1433.923 where: short stacking energy: -616.835 Base-Backbone interact. energy: -2.422 local terms energy: -703.249986 where: bonds (distance) C4'-P energy: -119.100 bonds (distance) P-C4' energy: -144.164 flat angles C4'-P-C4' energy: -150.145 flat angles P-C4'-P energy: -100.251 tors. eta vs tors. theta energy: -189.590 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1983.506224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.506224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.738682 (E_RNA) where: Base-Base interactions energy: -1315.141 where: short stacking energy: -556.641 Base-Backbone interact. energy: -2.093 local terms energy: -668.504884 where: bonds (distance) C4'-P energy: -131.092 bonds (distance) P-C4' energy: -128.072 flat angles C4'-P-C4' energy: -143.815 flat angles P-C4'-P energy: -87.531 tors. eta vs tors. theta energy: -177.994 Dist. restrs. and SS energy: 2.232 (S_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: 141 Temperature: 1.100000 Total energy: -1915.179294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.179294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.671646 (E_RNA) where: Base-Base interactions energy: -1290.116 where: short stacking energy: -554.965 Base-Backbone interact. energy: -4.630 local terms energy: -625.925481 where: bonds (distance) C4'-P energy: -119.128 bonds (distance) P-C4' energy: -117.718 flat angles C4'-P-C4' energy: -143.167 flat angles P-C4'-P energy: -95.943 tors. eta vs tors. theta energy: -149.970 Dist. restrs. and SS energy: 5.492 (S_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: 141 Temperature: 1.150000 Total energy: -1715.718355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.718355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.469530 (E_RNA) where: Base-Base interactions energy: -1127.604 where: short stacking energy: -476.721 Base-Backbone interact. energy: -5.045 local terms energy: -584.820025 where: bonds (distance) C4'-P energy: -127.324 bonds (distance) P-C4' energy: -123.100 flat angles C4'-P-C4' energy: -127.348 flat angles P-C4'-P energy: -83.119 tors. eta vs tors. theta energy: -123.929 Dist. restrs. and SS energy: 1.751 (S_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: -1455.380923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.380923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.667027 (E_RNA) where: Base-Base interactions energy: -937.170 where: short stacking energy: -420.950 Base-Backbone interact. energy: -1.130 local terms energy: -529.366637 where: bonds (distance) C4'-P energy: -116.945 bonds (distance) P-C4' energy: -124.612 flat angles C4'-P-C4' energy: -128.983 flat angles P-C4'-P energy: -61.070 tors. eta vs tors. theta energy: -97.757 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1446.877840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.877840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.459410 (E_RNA) where: Base-Base interactions energy: -963.326 where: short stacking energy: -405.456 Base-Backbone interact. energy: 3.251 local terms energy: -496.384058 where: bonds (distance) C4'-P energy: -107.309 bonds (distance) P-C4' energy: -115.082 flat angles C4'-P-C4' energy: -100.565 flat angles P-C4'-P energy: -74.233 tors. eta vs tors. theta energy: -99.195 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1482.371899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.371899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.214066 (E_RNA) where: Base-Base interactions energy: -984.712 where: short stacking energy: -410.533 Base-Backbone interact. energy: -0.363 local terms energy: -499.138936 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -124.003 flat angles C4'-P-C4' energy: -114.546 flat angles P-C4'-P energy: -62.779 tors. eta vs tors. theta energy: -103.234 Dist. restrs. and SS energy: 1.842 (S_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: 141 Temperature: 1.350000 Total energy: -1183.395163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.395163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.864782 (E_RNA) where: Base-Base interactions energy: -748.653 where: short stacking energy: -330.891 Base-Backbone interact. energy: 2.869 local terms energy: -459.080925 where: bonds (distance) C4'-P energy: -104.993 bonds (distance) P-C4' energy: -90.421 flat angles C4'-P-C4' energy: -104.469 flat angles P-C4'-P energy: -80.387 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: 21.470 (S_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: 142 Temperature: 0.900000 Total energy: -2449.588738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.588738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.338402 (E_RNA) where: Base-Base interactions energy: -1708.174 where: short stacking energy: -696.011 Base-Backbone interact. energy: -4.507 local terms energy: -747.656999 where: bonds (distance) C4'-P energy: -130.595 bonds (distance) P-C4' energy: -135.923 flat angles C4'-P-C4' energy: -151.819 flat angles P-C4'-P energy: -117.285 tors. eta vs tors. theta energy: -212.035 Dist. restrs. and SS energy: 10.750 (S_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: 142 Temperature: 0.950000 Total energy: -2249.277006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.277006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.347218 (E_RNA) where: Base-Base interactions energy: -1521.942 where: short stacking energy: -658.722 Base-Backbone interact. energy: 1.816 local terms energy: -733.220990 where: bonds (distance) C4'-P energy: -134.358 bonds (distance) P-C4' energy: -139.150 flat angles C4'-P-C4' energy: -155.254 flat angles P-C4'-P energy: -94.431 tors. eta vs tors. theta energy: -210.028 Dist. restrs. and SS energy: 4.070 (S_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: 142 Temperature: 1.000000 Total energy: -2106.045946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.045946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.718355 (E_RNA) where: Base-Base interactions energy: -1405.131 where: short stacking energy: -595.925 Base-Backbone interact. energy: -2.862 local terms energy: -699.725948 where: bonds (distance) C4'-P energy: -140.987 bonds (distance) P-C4' energy: -142.380 flat angles C4'-P-C4' energy: -131.359 flat angles P-C4'-P energy: -96.076 tors. eta vs tors. theta energy: -188.925 Dist. restrs. and SS energy: 1.672 (S_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: 142 Temperature: 1.050000 Total energy: -2051.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.259722 (E_RNA) where: Base-Base interactions energy: -1385.397 where: short stacking energy: -577.458 Base-Backbone interact. energy: 0.983 local terms energy: -668.845968 where: bonds (distance) C4'-P energy: -122.189 bonds (distance) P-C4' energy: -121.559 flat angles C4'-P-C4' energy: -139.922 flat angles P-C4'-P energy: -114.132 tors. eta vs tors. theta energy: -171.044 Dist. restrs. and SS energy: 1.744 (S_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: 142 Temperature: 1.100000 Total energy: -1903.590471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.590471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.161008 (E_RNA) where: Base-Base interactions energy: -1273.567 where: short stacking energy: -526.162 Base-Backbone interact. energy: -2.614 local terms energy: -635.979609 where: bonds (distance) C4'-P energy: -122.049 bonds (distance) P-C4' energy: -129.037 flat angles C4'-P-C4' energy: -140.583 flat angles P-C4'-P energy: -96.462 tors. eta vs tors. theta energy: -147.848 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1765.408885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.408885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.415083 (E_RNA) where: Base-Base interactions energy: -1148.889 where: short stacking energy: -478.525 Base-Backbone interact. energy: 0.752 local terms energy: -619.278290 where: bonds (distance) C4'-P energy: -114.513 bonds (distance) P-C4' energy: -132.768 flat angles C4'-P-C4' energy: -142.624 flat angles P-C4'-P energy: -86.740 tors. eta vs tors. theta energy: -142.633 Dist. restrs. and SS energy: 2.006 (S_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: -1532.782676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.782676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.240859 (E_RNA) where: Base-Base interactions energy: -1021.623 where: short stacking energy: -446.341 Base-Backbone interact. energy: -1.777 local terms energy: -516.841642 where: bonds (distance) C4'-P energy: -107.272 bonds (distance) P-C4' energy: -113.795 flat angles C4'-P-C4' energy: -125.269 flat angles P-C4'-P energy: -63.291 tors. eta vs tors. theta energy: -107.215 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1492.915786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.915786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.247332 (E_RNA) where: Base-Base interactions energy: -984.490 where: short stacking energy: -405.259 Base-Backbone interact. energy: 1.941 local terms energy: -518.698923 where: bonds (distance) C4'-P energy: -105.995 bonds (distance) P-C4' energy: -122.490 flat angles C4'-P-C4' energy: -132.143 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -102.970 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1421.614708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.614708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.985169 (E_RNA) where: Base-Base interactions energy: -973.098 where: short stacking energy: -396.703 Base-Backbone interact. energy: 4.727 local terms energy: -462.614005 where: bonds (distance) C4'-P energy: -111.932 bonds (distance) P-C4' energy: -96.047 flat angles C4'-P-C4' energy: -100.699 flat angles P-C4'-P energy: -67.062 tors. eta vs tors. theta energy: -86.875 Dist. restrs. and SS energy: 9.370 (S_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: 142 Temperature: 1.350000 Total energy: -1162.802994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.802994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.648474 (E_RNA) where: Base-Base interactions energy: -708.102 where: short stacking energy: -326.443 Base-Backbone interact. energy: -1.508 local terms energy: -477.038715 where: bonds (distance) C4'-P energy: -118.441 bonds (distance) P-C4' energy: -112.601 flat angles C4'-P-C4' energy: -121.345 flat angles P-C4'-P energy: -64.002 tors. eta vs tors. theta energy: -60.651 Dist. restrs. and SS energy: 23.845 (S_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: 143 Temperature: 0.900000 Total energy: -2427.049600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.049600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.620955 (E_RNA) where: Base-Base interactions energy: -1687.396 where: short stacking energy: -710.963 Base-Backbone interact. energy: -3.372 local terms energy: -744.852307 where: bonds (distance) C4'-P energy: -127.660 bonds (distance) P-C4' energy: -141.147 flat angles C4'-P-C4' energy: -151.847 flat angles P-C4'-P energy: -100.285 tors. eta vs tors. theta energy: -223.913 Dist. restrs. and SS energy: 8.571 (S_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: 143 Temperature: 0.950000 Total energy: -2236.197479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.197479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.000806 (E_RNA) where: Base-Base interactions energy: -1504.215 where: short stacking energy: -676.827 Base-Backbone interact. energy: -2.146 local terms energy: -732.639894 where: bonds (distance) C4'-P energy: -124.626 bonds (distance) P-C4' energy: -142.398 flat angles C4'-P-C4' energy: -146.392 flat angles P-C4'-P energy: -96.563 tors. eta vs tors. theta energy: -222.662 Dist. restrs. and SS energy: 2.803 (S_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: 143 Temperature: 1.000000 Total energy: -2118.401834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.401834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.350587 (E_RNA) where: Base-Base interactions energy: -1447.204 where: short stacking energy: -652.433 Base-Backbone interact. energy: -5.934 local terms energy: -667.212941 where: bonds (distance) C4'-P energy: -128.238 bonds (distance) P-C4' energy: -127.529 flat angles C4'-P-C4' energy: -130.317 flat angles P-C4'-P energy: -87.170 tors. eta vs tors. theta energy: -193.959 Dist. restrs. and SS energy: 1.949 (S_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: 143 Temperature: 1.050000 Total energy: -2009.155261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.155261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.805188 (E_RNA) where: Base-Base interactions energy: -1366.429 where: short stacking energy: -571.769 Base-Backbone interact. energy: -1.728 local terms energy: -643.648480 where: bonds (distance) C4'-P energy: -128.810 bonds (distance) P-C4' energy: -125.495 flat angles C4'-P-C4' energy: -128.976 flat angles P-C4'-P energy: -86.775 tors. eta vs tors. theta energy: -173.592 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1901.213269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.213269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.609101 (E_RNA) where: Base-Base interactions energy: -1267.116 where: short stacking energy: -511.349 Base-Backbone interact. energy: -3.901 local terms energy: -636.592351 where: bonds (distance) C4'-P energy: -129.597 bonds (distance) P-C4' energy: -128.387 flat angles C4'-P-C4' energy: -137.463 flat angles P-C4'-P energy: -88.680 tors. eta vs tors. theta energy: -152.466 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1765.258042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.746287 (E_RNA) where: Base-Base interactions energy: -1177.008 where: short stacking energy: -481.550 Base-Backbone interact. energy: -2.908 local terms energy: -586.830461 where: bonds (distance) C4'-P energy: -111.118 bonds (distance) P-C4' energy: -113.490 flat angles C4'-P-C4' energy: -141.278 flat angles P-C4'-P energy: -76.031 tors. eta vs tors. theta energy: -144.913 Dist. restrs. and SS energy: 1.488 (S_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: -1567.429417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.429417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.063371 (E_RNA) where: Base-Base interactions energy: -1034.288 where: short stacking energy: -434.257 Base-Backbone interact. energy: 3.712 local terms energy: -544.488259 where: bonds (distance) C4'-P energy: -112.292 bonds (distance) P-C4' energy: -115.186 flat angles C4'-P-C4' energy: -125.322 flat angles P-C4'-P energy: -72.247 tors. eta vs tors. theta energy: -119.441 Dist. restrs. and SS energy: 7.634 (S_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: 143 Temperature: 1.250000 Total energy: -1517.781214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.781214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.592988 (E_RNA) where: Base-Base interactions energy: -978.215 where: short stacking energy: -394.042 Base-Backbone interact. energy: 5.879 local terms energy: -550.257829 where: bonds (distance) C4'-P energy: -133.345 bonds (distance) P-C4' energy: -121.438 flat angles C4'-P-C4' energy: -124.865 flat angles P-C4'-P energy: -70.705 tors. eta vs tors. theta energy: -99.906 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1463.885089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.885089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.348291 (E_RNA) where: Base-Base interactions energy: -920.905 where: short stacking energy: -377.759 Base-Backbone interact. energy: -8.201 local terms energy: -537.242415 where: bonds (distance) C4'-P energy: -133.310 bonds (distance) P-C4' energy: -123.301 flat angles C4'-P-C4' energy: -120.782 flat angles P-C4'-P energy: -57.089 tors. eta vs tors. theta energy: -102.760 Dist. restrs. and SS energy: 2.463 (S_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: 143 Temperature: 1.350000 Total energy: -1180.974966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.974966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.096060 (E_RNA) where: Base-Base interactions energy: -751.425 where: short stacking energy: -314.096 Base-Backbone interact. energy: -3.766 local terms energy: -458.904976 where: bonds (distance) C4'-P energy: -98.564 bonds (distance) P-C4' energy: -120.929 flat angles C4'-P-C4' energy: -107.785 flat angles P-C4'-P energy: -75.929 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: 33.121 (S_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: 144 Temperature: 0.900000 Total energy: -2402.631183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.631183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.061657 (E_RNA) where: Base-Base interactions energy: -1665.797 where: short stacking energy: -710.302 Base-Backbone interact. energy: 2.819 local terms energy: -748.082815 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -132.499 flat angles C4'-P-C4' energy: -159.566 flat angles P-C4'-P energy: -103.754 tors. eta vs tors. theta energy: -215.466 Dist. restrs. and SS energy: 8.430 (S_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: 144 Temperature: 0.950000 Total energy: -2258.787030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.787030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.616527 (E_RNA) where: Base-Base interactions energy: -1531.770 where: short stacking energy: -678.826 Base-Backbone interact. energy: -1.601 local terms energy: -729.245022 where: bonds (distance) C4'-P energy: -134.217 bonds (distance) P-C4' energy: -138.306 flat angles C4'-P-C4' energy: -144.350 flat angles P-C4'-P energy: -101.165 tors. eta vs tors. theta energy: -211.207 Dist. restrs. and SS energy: 3.829 (S_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: 144 Temperature: 1.000000 Total energy: -2105.299767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.299767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.203804 (E_RNA) where: Base-Base interactions energy: -1395.770 where: short stacking energy: -633.190 Base-Backbone interact. energy: -0.048 local terms energy: -712.385228 where: bonds (distance) C4'-P energy: -129.272 bonds (distance) P-C4' energy: -146.887 flat angles C4'-P-C4' energy: -149.938 flat angles P-C4'-P energy: -104.658 tors. eta vs tors. theta energy: -181.630 Dist. restrs. and SS energy: 2.904 (S_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: 144 Temperature: 1.050000 Total energy: -2036.445309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.445309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.843450 (E_RNA) where: Base-Base interactions energy: -1384.301 where: short stacking energy: -605.496 Base-Backbone interact. energy: -1.296 local terms energy: -653.246532 where: bonds (distance) C4'-P energy: -136.791 bonds (distance) P-C4' energy: -122.980 flat angles C4'-P-C4' energy: -138.735 flat angles P-C4'-P energy: -86.144 tors. eta vs tors. theta energy: -168.596 Dist. restrs. and SS energy: 2.398 (S_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: 144 Temperature: 1.100000 Total energy: -1895.547391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.547391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.813650 (E_RNA) where: Base-Base interactions energy: -1264.442 where: short stacking energy: -564.690 Base-Backbone interact. energy: 5.953 local terms energy: -643.325544 where: bonds (distance) C4'-P energy: -111.809 bonds (distance) P-C4' energy: -132.496 flat angles C4'-P-C4' energy: -139.472 flat angles P-C4'-P energy: -98.257 tors. eta vs tors. theta energy: -161.291 Dist. restrs. and SS energy: 6.266 (S_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: 144 Temperature: 1.150000 Total energy: -1726.663217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.663217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.448708 (E_RNA) where: Base-Base interactions energy: -1165.634 where: short stacking energy: -489.346 Base-Backbone interact. energy: -0.459 local terms energy: -563.355367 where: bonds (distance) C4'-P energy: -121.532 bonds (distance) P-C4' energy: -103.059 flat angles C4'-P-C4' energy: -122.997 flat angles P-C4'-P energy: -94.500 tors. eta vs tors. theta energy: -121.268 Dist. restrs. and SS energy: 2.785 (S_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: -1565.740664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.740664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.065630 (E_RNA) where: Base-Base interactions energy: -995.098 where: short stacking energy: -414.285 Base-Backbone interact. energy: 10.119 local terms energy: -587.086470 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -127.202 flat angles C4'-P-C4' energy: -131.277 flat angles P-C4'-P energy: -84.612 tors. eta vs tors. theta energy: -112.125 Dist. restrs. and SS energy: 6.325 (S_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: 144 Temperature: 1.250000 Total energy: -1466.916199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.535906 (E_RNA) where: Base-Base interactions energy: -927.890 where: short stacking energy: -403.762 Base-Backbone interact. energy: -0.251 local terms energy: -553.394678 where: bonds (distance) C4'-P energy: -127.607 bonds (distance) P-C4' energy: -122.151 flat angles C4'-P-C4' energy: -136.578 flat angles P-C4'-P energy: -74.097 tors. eta vs tors. theta energy: -92.962 Dist. restrs. and SS energy: 14.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1443.141359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.141359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.544242 (E_RNA) where: Base-Base interactions energy: -937.059 where: short stacking energy: -420.732 Base-Backbone interact. energy: -4.565 local terms energy: -505.920097 where: bonds (distance) C4'-P energy: -101.640 bonds (distance) P-C4' energy: -107.310 flat angles C4'-P-C4' energy: -134.440 flat angles P-C4'-P energy: -62.102 tors. eta vs tors. theta energy: -100.428 Dist. restrs. and SS energy: 4.403 (S_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: 144 Temperature: 1.350000 Total energy: -1190.848420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.848420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.303704 (E_RNA) where: Base-Base interactions energy: -735.271 where: short stacking energy: -317.923 Base-Backbone interact. energy: -4.358 local terms energy: -469.675126 where: bonds (distance) C4'-P energy: -106.254 bonds (distance) P-C4' energy: -125.554 flat angles C4'-P-C4' energy: -115.555 flat angles P-C4'-P energy: -71.679 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 18.455 (S_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: 145 Temperature: 0.900000 Total energy: -2418.074976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.074976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.167879 (E_RNA) where: Base-Base interactions energy: -1646.450 where: short stacking energy: -690.769 Base-Backbone interact. energy: -3.328 local terms energy: -776.389064 where: bonds (distance) C4'-P energy: -145.874 bonds (distance) P-C4' energy: -135.980 flat angles C4'-P-C4' energy: -166.097 flat angles P-C4'-P energy: -110.755 tors. eta vs tors. theta energy: -217.682 Dist. restrs. and SS energy: 8.093 (S_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: -2289.098444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.098444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.146296 (E_RNA) where: Base-Base interactions energy: -1532.147 where: short stacking energy: -690.836 Base-Backbone interact. energy: -3.251 local terms energy: -757.747824 where: bonds (distance) C4'-P energy: -130.031 bonds (distance) P-C4' energy: -149.092 flat angles C4'-P-C4' energy: -157.987 flat angles P-C4'-P energy: -101.389 tors. eta vs tors. theta energy: -219.250 Dist. restrs. and SS energy: 4.048 (S_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: -2109.932701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.932701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.525878 (E_RNA) where: Base-Base interactions energy: -1395.446 where: short stacking energy: -619.415 Base-Backbone interact. energy: -2.769 local terms energy: -713.311209 where: bonds (distance) C4'-P energy: -134.962 bonds (distance) P-C4' energy: -145.080 flat angles C4'-P-C4' energy: -145.701 flat angles P-C4'-P energy: -95.206 tors. eta vs tors. theta energy: -192.362 Dist. restrs. and SS energy: 1.593 (S_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: 145 Temperature: 1.050000 Total energy: -2054.269677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.269677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.473709 (E_RNA) where: Base-Base interactions energy: -1404.209 where: short stacking energy: -600.147 Base-Backbone interact. energy: -3.052 local terms energy: -649.213010 where: bonds (distance) C4'-P energy: -135.909 bonds (distance) P-C4' energy: -116.236 flat angles C4'-P-C4' energy: -142.893 flat angles P-C4'-P energy: -81.932 tors. eta vs tors. theta energy: -172.243 Dist. restrs. and SS energy: 2.204 (S_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: 145 Temperature: 1.100000 Total energy: -1886.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.806741 (E_RNA) where: Base-Base interactions energy: -1265.010 where: short stacking energy: -520.750 Base-Backbone interact. energy: -1.727 local terms energy: -627.069694 where: bonds (distance) C4'-P energy: -114.710 bonds (distance) P-C4' energy: -137.062 flat angles C4'-P-C4' energy: -146.357 flat angles P-C4'-P energy: -76.438 tors. eta vs tors. theta energy: -152.504 Dist. restrs. and SS energy: 7.473 (S_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: 145 Temperature: 1.150000 Total energy: -1738.694298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.694298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.435244 (E_RNA) where: Base-Base interactions energy: -1151.924 where: short stacking energy: -485.435 Base-Backbone interact. energy: -3.199 local terms energy: -585.312032 where: bonds (distance) C4'-P energy: -122.267 bonds (distance) P-C4' energy: -107.410 flat angles C4'-P-C4' energy: -128.567 flat angles P-C4'-P energy: -83.331 tors. eta vs tors. theta energy: -143.737 Dist. restrs. and SS energy: 1.741 (S_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: -1531.067393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.067393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.227137 (E_RNA) where: Base-Base interactions energy: -1014.926 where: short stacking energy: -430.808 Base-Backbone interact. energy: -1.105 local terms energy: -524.195861 where: bonds (distance) C4'-P energy: -96.781 bonds (distance) P-C4' energy: -113.253 flat angles C4'-P-C4' energy: -127.374 flat angles P-C4'-P energy: -72.022 tors. eta vs tors. theta energy: -114.767 Dist. restrs. and SS energy: 9.160 (S_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: 145 Temperature: 1.250000 Total energy: -1448.396280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.396280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.606788 (E_RNA) where: Base-Base interactions energy: -929.286 where: short stacking energy: -415.283 Base-Backbone interact. energy: -2.385 local terms energy: -527.935532 where: bonds (distance) C4'-P energy: -119.461 bonds (distance) P-C4' energy: -100.683 flat angles C4'-P-C4' energy: -117.728 flat angles P-C4'-P energy: -76.452 tors. eta vs tors. theta energy: -113.611 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1455.715759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.715759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.434335 (E_RNA) where: Base-Base interactions energy: -980.605 where: short stacking energy: -412.197 Base-Backbone interact. energy: 1.729 local terms energy: -482.557680 where: bonds (distance) C4'-P energy: -113.196 bonds (distance) P-C4' energy: -94.895 flat angles C4'-P-C4' energy: -119.588 flat angles P-C4'-P energy: -64.719 tors. eta vs tors. theta energy: -90.159 Dist. restrs. and SS energy: 5.719 (S_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: 145 Temperature: 1.350000 Total energy: -1189.222213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.222213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.781582 (E_RNA) where: Base-Base interactions energy: -760.871 where: short stacking energy: -332.565 Base-Backbone interact. energy: 0.505 local terms energy: -446.415683 where: bonds (distance) C4'-P energy: -105.681 bonds (distance) P-C4' energy: -104.745 flat angles C4'-P-C4' energy: -108.660 flat angles P-C4'-P energy: -72.222 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 17.559 (S_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: 146 Temperature: 0.900000 Total energy: -2410.640515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.640515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.292319 (E_RNA) where: Base-Base interactions energy: -1664.623 where: short stacking energy: -702.479 Base-Backbone interact. energy: 0.804 local terms energy: -757.473722 where: bonds (distance) C4'-P energy: -144.522 bonds (distance) P-C4' energy: -140.120 flat angles C4'-P-C4' energy: -155.584 flat angles P-C4'-P energy: -95.119 tors. eta vs tors. theta energy: -222.128 Dist. restrs. and SS energy: 10.652 (S_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: -2259.704393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.704393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.535969 (E_RNA) where: Base-Base interactions energy: -1520.840 where: short stacking energy: -663.917 Base-Backbone interact. energy: -3.304 local terms energy: -739.392790 where: bonds (distance) C4'-P energy: -135.262 bonds (distance) P-C4' energy: -142.760 flat angles C4'-P-C4' energy: -139.064 flat angles P-C4'-P energy: -107.610 tors. eta vs tors. theta energy: -214.697 Dist. restrs. and SS energy: 3.832 (S_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: -2085.313933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.313933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.424503 (E_RNA) where: Base-Base interactions energy: -1406.864 where: short stacking energy: -625.699 Base-Backbone interact. energy: 2.294 local terms energy: -686.855395 where: bonds (distance) C4'-P energy: -127.679 bonds (distance) P-C4' energy: -132.344 flat angles C4'-P-C4' energy: -146.105 flat angles P-C4'-P energy: -84.689 tors. eta vs tors. theta energy: -196.038 Dist. restrs. and SS energy: 6.111 (S_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: 146 Temperature: 1.050000 Total energy: -2057.722838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.722838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.538070 (E_RNA) where: Base-Base interactions energy: -1409.905 where: short stacking energy: -613.693 Base-Backbone interact. energy: -1.702 local terms energy: -647.930717 where: bonds (distance) C4'-P energy: -115.935 bonds (distance) P-C4' energy: -125.973 flat angles C4'-P-C4' energy: -144.993 flat angles P-C4'-P energy: -88.484 tors. eta vs tors. theta energy: -172.545 Dist. restrs. and SS energy: 1.815 (S_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: 146 Temperature: 1.100000 Total energy: -1896.927660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.927660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.466110 (E_RNA) where: Base-Base interactions energy: -1270.873 where: short stacking energy: -556.298 Base-Backbone interact. energy: -0.598 local terms energy: -633.994412 where: bonds (distance) C4'-P energy: -119.423 bonds (distance) P-C4' energy: -126.573 flat angles C4'-P-C4' energy: -144.408 flat angles P-C4'-P energy: -85.805 tors. eta vs tors. theta energy: -157.785 Dist. restrs. and SS energy: 8.538 (S_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: 146 Temperature: 1.150000 Total energy: -1719.799884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.799884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.587714 (E_RNA) where: Base-Base interactions energy: -1145.673 where: short stacking energy: -476.807 Base-Backbone interact. energy: -1.727 local terms energy: -574.188522 where: bonds (distance) C4'-P energy: -112.862 bonds (distance) P-C4' energy: -109.136 flat angles C4'-P-C4' energy: -142.516 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -128.073 Dist. restrs. and SS energy: 1.788 (S_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: -1504.386423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.386423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.681264 (E_RNA) where: Base-Base interactions energy: -962.114 where: short stacking energy: -397.950 Base-Backbone interact. energy: -2.383 local terms energy: -547.183694 where: bonds (distance) C4'-P energy: -133.319 bonds (distance) P-C4' energy: -114.112 flat angles C4'-P-C4' energy: -133.484 flat angles P-C4'-P energy: -78.445 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: 7.295 (S_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: 146 Temperature: 1.250000 Total energy: -1417.235192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.235192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.187609 (E_RNA) where: Base-Base interactions energy: -918.845 where: short stacking energy: -401.484 Base-Backbone interact. energy: -1.711 local terms energy: -508.630688 where: bonds (distance) C4'-P energy: -123.750 bonds (distance) P-C4' energy: -107.483 flat angles C4'-P-C4' energy: -117.164 flat angles P-C4'-P energy: -70.834 tors. eta vs tors. theta energy: -89.400 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1442.996439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.996439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.890958 (E_RNA) where: Base-Base interactions energy: -910.135 where: short stacking energy: -407.406 Base-Backbone interact. energy: -2.584 local terms energy: -536.171499 where: bonds (distance) C4'-P energy: -109.558 bonds (distance) P-C4' energy: -129.951 flat angles C4'-P-C4' energy: -113.676 flat angles P-C4'-P energy: -82.587 tors. eta vs tors. theta energy: -100.399 Dist. restrs. and SS energy: 5.895 (S_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: 146 Temperature: 1.350000 Total energy: -1178.423619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.423619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.876738 (E_RNA) where: Base-Base interactions energy: -773.622 where: short stacking energy: -312.630 Base-Backbone interact. energy: -1.508 local terms energy: -433.746637 where: bonds (distance) C4'-P energy: -102.607 bonds (distance) P-C4' energy: -125.897 flat angles C4'-P-C4' energy: -111.805 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 30.453 (S_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: 147 Temperature: 0.900000 Total energy: -2432.351065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.351065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.675155 (E_RNA) where: Base-Base interactions energy: -1649.435 where: short stacking energy: -718.354 Base-Backbone interact. energy: -5.403 local terms energy: -786.836634 where: bonds (distance) C4'-P energy: -135.873 bonds (distance) P-C4' energy: -142.382 flat angles C4'-P-C4' energy: -168.683 flat angles P-C4'-P energy: -117.071 tors. eta vs tors. theta energy: -222.827 Dist. restrs. and SS energy: 9.324 (S_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: 147 Temperature: 0.950000 Total energy: -2284.252500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.252500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.724951 (E_RNA) where: Base-Base interactions energy: -1553.206 where: short stacking energy: -657.395 Base-Backbone interact. energy: 0.113 local terms energy: -734.632159 where: bonds (distance) C4'-P energy: -135.140 bonds (distance) P-C4' energy: -145.538 flat angles C4'-P-C4' energy: -151.071 flat angles P-C4'-P energy: -97.922 tors. eta vs tors. theta energy: -204.960 Dist. restrs. and SS energy: 3.472 (S_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: 147 Temperature: 1.000000 Total energy: -2102.790805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.790805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.079866 (E_RNA) where: Base-Base interactions energy: -1387.355 where: short stacking energy: -638.649 Base-Backbone interact. energy: -0.520 local terms energy: -718.205117 where: bonds (distance) C4'-P energy: -139.877 bonds (distance) P-C4' energy: -138.031 flat angles C4'-P-C4' energy: -156.017 flat angles P-C4'-P energy: -77.926 tors. eta vs tors. theta energy: -206.354 Dist. restrs. and SS energy: 3.289 (S_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: 147 Temperature: 1.050000 Total energy: -2025.038059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.038059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.563991 (E_RNA) where: Base-Base interactions energy: -1382.950 where: short stacking energy: -612.495 Base-Backbone interact. energy: 0.053 local terms energy: -644.666926 where: bonds (distance) C4'-P energy: -106.719 bonds (distance) P-C4' energy: -133.635 flat angles C4'-P-C4' energy: -136.042 flat angles P-C4'-P energy: -90.671 tors. eta vs tors. theta energy: -177.600 Dist. restrs. and SS energy: 2.526 (S_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: 147 Temperature: 1.100000 Total energy: -1889.074258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.074258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.099657 (E_RNA) where: Base-Base interactions energy: -1285.393 where: short stacking energy: -548.777 Base-Backbone interact. energy: -0.428 local terms energy: -610.278210 where: bonds (distance) C4'-P energy: -124.799 bonds (distance) P-C4' energy: -123.221 flat angles C4'-P-C4' energy: -126.283 flat angles P-C4'-P energy: -92.096 tors. eta vs tors. theta energy: -143.879 Dist. restrs. and SS energy: 7.025 (S_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: 147 Temperature: 1.150000 Total energy: -1721.721301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.721301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.621951 (E_RNA) where: Base-Base interactions energy: -1165.817 where: short stacking energy: -470.881 Base-Backbone interact. energy: -0.777 local terms energy: -559.027875 where: bonds (distance) C4'-P energy: -94.994 bonds (distance) P-C4' energy: -147.403 flat angles C4'-P-C4' energy: -121.303 flat angles P-C4'-P energy: -65.936 tors. eta vs tors. theta energy: -129.393 Dist. restrs. and SS energy: 3.901 (S_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: -1538.137299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.137299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.598479 (E_RNA) where: Base-Base interactions energy: -1023.285 where: short stacking energy: -429.936 Base-Backbone interact. energy: 1.323 local terms energy: -522.636910 where: bonds (distance) C4'-P energy: -111.426 bonds (distance) P-C4' energy: -126.846 flat angles C4'-P-C4' energy: -107.214 flat angles P-C4'-P energy: -83.622 tors. eta vs tors. theta energy: -93.529 Dist. restrs. and SS energy: 6.461 (S_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: 147 Temperature: 1.250000 Total energy: -1558.787294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.787294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.980858 (E_RNA) where: Base-Base interactions energy: -987.696 where: short stacking energy: -441.743 Base-Backbone interact. energy: -2.213 local terms energy: -571.071911 where: bonds (distance) C4'-P energy: -113.423 bonds (distance) P-C4' energy: -116.316 flat angles C4'-P-C4' energy: -137.018 flat angles P-C4'-P energy: -92.364 tors. eta vs tors. theta energy: -111.951 Dist. restrs. and SS energy: 2.194 (S_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: -1372.489685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.489685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.351408 (E_RNA) where: Base-Base interactions energy: -888.631 where: short stacking energy: -370.316 Base-Backbone interact. energy: 1.830 local terms energy: -500.550333 where: bonds (distance) C4'-P energy: -96.979 bonds (distance) P-C4' energy: -125.011 flat angles C4'-P-C4' energy: -112.821 flat angles P-C4'-P energy: -75.008 tors. eta vs tors. theta energy: -90.732 Dist. restrs. and SS energy: 14.862 (S_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: 147 Temperature: 1.350000 Total energy: -1191.880987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.880987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.158338 (E_RNA) where: Base-Base interactions energy: -751.622 where: short stacking energy: -312.368 Base-Backbone interact. energy: -1.856 local terms energy: -460.680391 where: bonds (distance) C4'-P energy: -107.842 bonds (distance) P-C4' energy: -128.874 flat angles C4'-P-C4' energy: -99.060 flat angles P-C4'-P energy: -60.614 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: 22.277 (S_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: 148 Temperature: 0.900000 Total energy: -2396.028044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.028044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.994684 (E_RNA) where: Base-Base interactions energy: -1658.074 where: short stacking energy: -707.592 Base-Backbone interact. energy: -5.364 local terms energy: -741.556584 where: bonds (distance) C4'-P energy: -136.240 bonds (distance) P-C4' energy: -134.819 flat angles C4'-P-C4' energy: -144.872 flat angles P-C4'-P energy: -113.015 tors. eta vs tors. theta energy: -212.611 Dist. restrs. and SS energy: 8.967 (S_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: 148 Temperature: 0.950000 Total energy: -2247.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.429574 (E_RNA) where: Base-Base interactions energy: -1521.149 where: short stacking energy: -661.424 Base-Backbone interact. energy: -5.339 local terms energy: -725.941725 where: bonds (distance) C4'-P energy: -130.876 bonds (distance) P-C4' energy: -125.951 flat angles C4'-P-C4' energy: -156.820 flat angles P-C4'-P energy: -106.556 tors. eta vs tors. theta energy: -205.739 Dist. restrs. and SS energy: 4.638 (S_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: 148 Temperature: 1.000000 Total energy: -2110.679351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.679351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.802612 (E_RNA) where: Base-Base interactions energy: -1411.450 where: short stacking energy: -608.748 Base-Backbone interact. energy: -2.945 local terms energy: -698.407744 where: bonds (distance) C4'-P energy: -120.073 bonds (distance) P-C4' energy: -137.451 flat angles C4'-P-C4' energy: -157.107 flat angles P-C4'-P energy: -107.511 tors. eta vs tors. theta energy: -176.266 Dist. restrs. and SS energy: 2.123 (S_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: 148 Temperature: 1.050000 Total energy: -2031.249578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.249578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.672280 (E_RNA) where: Base-Base interactions energy: -1355.540 where: short stacking energy: -585.104 Base-Backbone interact. energy: -4.098 local terms energy: -676.034884 where: bonds (distance) C4'-P energy: -115.939 bonds (distance) P-C4' energy: -118.162 flat angles C4'-P-C4' energy: -145.664 flat angles P-C4'-P energy: -107.652 tors. eta vs tors. theta energy: -188.617 Dist. restrs. and SS energy: 4.423 (S_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: 148 Temperature: 1.100000 Total energy: -1911.896113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.896113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.188732 (E_RNA) where: Base-Base interactions energy: -1269.869 where: short stacking energy: -511.739 Base-Backbone interact. energy: -4.162 local terms energy: -645.157770 where: bonds (distance) C4'-P energy: -128.483 bonds (distance) P-C4' energy: -143.592 flat angles C4'-P-C4' energy: -130.751 flat angles P-C4'-P energy: -93.062 tors. eta vs tors. theta energy: -149.269 Dist. restrs. and SS energy: 7.293 (S_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: 148 Temperature: 1.150000 Total energy: -1747.002669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.002669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.997487 (E_RNA) where: Base-Base interactions energy: -1151.222 where: short stacking energy: -467.921 Base-Backbone interact. energy: -2.287 local terms energy: -597.488155 where: bonds (distance) C4'-P energy: -118.438 bonds (distance) P-C4' energy: -119.123 flat angles C4'-P-C4' energy: -138.549 flat angles P-C4'-P energy: -85.746 tors. eta vs tors. theta energy: -135.633 Dist. restrs. and SS energy: 3.995 (S_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: 148 Temperature: 1.200000 Total energy: -1560.122459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.122459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.015969 (E_RNA) where: Base-Base interactions energy: -1010.179 where: short stacking energy: -442.309 Base-Backbone interact. energy: -0.965 local terms energy: -550.871804 where: bonds (distance) C4'-P energy: -114.237 bonds (distance) P-C4' energy: -113.703 flat angles C4'-P-C4' energy: -132.002 flat angles P-C4'-P energy: -81.471 tors. eta vs tors. theta energy: -109.459 Dist. restrs. and SS energy: 1.894 (S_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: -1469.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.511873 (E_RNA) where: Base-Base interactions energy: -964.748 where: short stacking energy: -419.899 Base-Backbone interact. energy: -1.419 local terms energy: -508.344751 where: bonds (distance) C4'-P energy: -86.011 bonds (distance) P-C4' energy: -124.494 flat angles C4'-P-C4' energy: -128.125 flat angles P-C4'-P energy: -70.182 tors. eta vs tors. theta energy: -99.532 Dist. restrs. and SS energy: 4.894 (S_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: -1429.674241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.674241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.297215 (E_RNA) where: Base-Base interactions energy: -932.617 where: short stacking energy: -416.127 Base-Backbone interact. energy: -0.356 local terms energy: -502.324166 where: bonds (distance) C4'-P energy: -108.625 bonds (distance) P-C4' energy: -119.353 flat angles C4'-P-C4' energy: -104.783 flat angles P-C4'-P energy: -67.315 tors. eta vs tors. theta energy: -102.248 Dist. restrs. and SS energy: 5.623 (S_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: 148 Temperature: 1.350000 Total energy: -1277.995921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.995921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.913962 (E_RNA) where: Base-Base interactions energy: -813.582 where: short stacking energy: -347.800 Base-Backbone interact. energy: -2.737 local terms energy: -475.595138 where: bonds (distance) C4'-P energy: -116.441 bonds (distance) P-C4' energy: -101.236 flat angles C4'-P-C4' energy: -101.564 flat angles P-C4'-P energy: -75.076 tors. eta vs tors. theta energy: -81.279 Dist. restrs. and SS energy: 13.918 (S_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: 149 Temperature: 0.900000 Total energy: -2440.485473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.485473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.036036 (E_RNA) where: Base-Base interactions energy: -1655.465 where: short stacking energy: -722.959 Base-Backbone interact. energy: -2.901 local terms energy: -790.669980 where: bonds (distance) C4'-P energy: -147.391 bonds (distance) P-C4' energy: -145.556 flat angles C4'-P-C4' energy: -168.962 flat angles P-C4'-P energy: -110.590 tors. eta vs tors. theta energy: -218.172 Dist. restrs. and SS energy: 8.551 (S_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: 149 Temperature: 0.950000 Total energy: -2266.391977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.391977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.739262 (E_RNA) where: Base-Base interactions energy: -1532.709 where: short stacking energy: -675.548 Base-Backbone interact. energy: -4.403 local terms energy: -732.627838 where: bonds (distance) C4'-P energy: -122.918 bonds (distance) P-C4' energy: -140.960 flat angles C4'-P-C4' energy: -148.741 flat angles P-C4'-P energy: -114.553 tors. eta vs tors. theta energy: -205.455 Dist. restrs. and SS energy: 3.347 (S_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: 149 Temperature: 1.000000 Total energy: -2105.870976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.870976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.591497 (E_RNA) where: Base-Base interactions energy: -1440.394 where: short stacking energy: -637.001 Base-Backbone interact. energy: -2.861 local terms energy: -664.336064 where: bonds (distance) C4'-P energy: -119.104 bonds (distance) P-C4' energy: -117.124 flat angles C4'-P-C4' energy: -147.588 flat angles P-C4'-P energy: -97.390 tors. eta vs tors. theta energy: -183.130 Dist. restrs. and SS energy: 1.721 (S_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: 149 Temperature: 1.050000 Total energy: -2000.965563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.965563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.902182 (E_RNA) where: Base-Base interactions energy: -1348.091 where: short stacking energy: -579.828 Base-Backbone interact. energy: -0.964 local terms energy: -656.846612 where: bonds (distance) C4'-P energy: -120.744 bonds (distance) P-C4' energy: -142.997 flat angles C4'-P-C4' energy: -143.654 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -172.771 Dist. restrs. and SS energy: 4.937 (S_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: 149 Temperature: 1.100000 Total energy: -1909.603495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.603495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.640233 (E_RNA) where: Base-Base interactions energy: -1303.512 where: short stacking energy: -545.092 Base-Backbone interact. energy: -3.598 local terms energy: -611.530838 where: bonds (distance) C4'-P energy: -114.383 bonds (distance) P-C4' energy: -114.856 flat angles C4'-P-C4' energy: -150.133 flat angles P-C4'-P energy: -85.020 tors. eta vs tors. theta energy: -147.139 Dist. restrs. and SS energy: 9.037 (S_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: 149 Temperature: 1.150000 Total energy: -1687.021599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.021599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.091058 (E_RNA) where: Base-Base interactions energy: -1114.802 where: short stacking energy: -461.746 Base-Backbone interact. energy: -3.273 local terms energy: -574.016507 where: bonds (distance) C4'-P energy: -108.810 bonds (distance) P-C4' energy: -122.427 flat angles C4'-P-C4' energy: -135.875 flat angles P-C4'-P energy: -79.711 tors. eta vs tors. theta energy: -127.194 Dist. restrs. and SS energy: 5.069 (S_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: 149 Temperature: 1.200000 Total energy: -1597.793782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.793782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.623407 (E_RNA) where: Base-Base interactions energy: -1029.722 where: short stacking energy: -420.786 Base-Backbone interact. energy: 1.261 local terms energy: -571.162903 where: bonds (distance) C4'-P energy: -125.618 bonds (distance) P-C4' energy: -119.678 flat angles C4'-P-C4' energy: -130.612 flat angles P-C4'-P energy: -84.753 tors. eta vs tors. theta energy: -110.502 Dist. restrs. and SS energy: 1.830 (S_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: -1484.787959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.787959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.737348 (E_RNA) where: Base-Base interactions energy: -963.333 where: short stacking energy: -421.852 Base-Backbone interact. energy: 1.985 local terms energy: -532.389864 where: bonds (distance) C4'-P energy: -108.011 bonds (distance) P-C4' energy: -114.084 flat angles C4'-P-C4' energy: -132.638 flat angles P-C4'-P energy: -85.377 tors. eta vs tors. theta energy: -92.281 Dist. restrs. and SS energy: 8.949 (S_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: -1439.619919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.619919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.072311 (E_RNA) where: Base-Base interactions energy: -959.616 where: short stacking energy: -424.045 Base-Backbone interact. energy: 2.011 local terms energy: -492.467845 where: bonds (distance) C4'-P energy: -89.869 bonds (distance) P-C4' energy: -111.843 flat angles C4'-P-C4' energy: -121.470 flat angles P-C4'-P energy: -64.111 tors. eta vs tors. theta energy: -105.174 Dist. restrs. and SS energy: 10.452 (S_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: 149 Temperature: 1.350000 Total energy: -1267.467036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.467036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.059491 (E_RNA) where: Base-Base interactions energy: -812.255 where: short stacking energy: -352.971 Base-Backbone interact. energy: -1.972 local terms energy: -468.832419 where: bonds (distance) C4'-P energy: -91.142 bonds (distance) P-C4' energy: -129.375 flat angles C4'-P-C4' energy: -108.637 flat angles P-C4'-P energy: -69.278 tors. eta vs tors. theta energy: -70.401 Dist. restrs. and SS energy: 15.592 (S_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: 150 Temperature: 0.900000 Total energy: -2422.640620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.640620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.056626 (E_RNA) where: Base-Base interactions energy: -1676.441 where: short stacking energy: -700.794 Base-Backbone interact. energy: -2.014 local terms energy: -754.601547 where: bonds (distance) C4'-P energy: -139.190 bonds (distance) P-C4' energy: -135.709 flat angles C4'-P-C4' energy: -159.820 flat angles P-C4'-P energy: -114.964 tors. eta vs tors. theta energy: -204.919 Dist. restrs. and SS energy: 10.416 (S_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: 150 Temperature: 0.950000 Total energy: -2286.180444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.180444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.126278 (E_RNA) where: Base-Base interactions energy: -1525.490 where: short stacking energy: -681.957 Base-Backbone interact. energy: -3.614 local terms energy: -762.022028 where: bonds (distance) C4'-P energy: -130.446 bonds (distance) P-C4' energy: -148.667 flat angles C4'-P-C4' energy: -163.225 flat angles P-C4'-P energy: -100.033 tors. eta vs tors. theta energy: -219.651 Dist. restrs. and SS energy: 4.946 (S_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: 150 Temperature: 1.000000 Total energy: -2117.764653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.764653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.842313 (E_RNA) where: Base-Base interactions energy: -1424.754 where: short stacking energy: -623.777 Base-Backbone interact. energy: -1.625 local terms energy: -694.463390 where: bonds (distance) C4'-P energy: -133.111 bonds (distance) P-C4' energy: -133.028 flat angles C4'-P-C4' energy: -155.000 flat angles P-C4'-P energy: -87.052 tors. eta vs tors. theta energy: -186.272 Dist. restrs. and SS energy: 3.078 (S_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: 150 Temperature: 1.050000 Total energy: -2055.207279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.207279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.092039 (E_RNA) where: Base-Base interactions energy: -1373.235 where: short stacking energy: -594.886 Base-Backbone interact. energy: -3.572 local terms energy: -684.285326 where: bonds (distance) C4'-P energy: -114.392 bonds (distance) P-C4' energy: -135.819 flat angles C4'-P-C4' energy: -138.955 flat angles P-C4'-P energy: -100.510 tors. eta vs tors. theta energy: -194.610 Dist. restrs. and SS energy: 5.885 (S_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: 150 Temperature: 1.100000 Total energy: -1949.165050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.165050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.374827 (E_RNA) where: Base-Base interactions energy: -1326.265 where: short stacking energy: -588.549 Base-Backbone interact. energy: -1.039 local terms energy: -630.070472 where: bonds (distance) C4'-P energy: -126.211 bonds (distance) P-C4' energy: -117.150 flat angles C4'-P-C4' energy: -136.590 flat angles P-C4'-P energy: -81.796 tors. eta vs tors. theta energy: -168.324 Dist. restrs. and SS energy: 8.210 (S_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: 150 Temperature: 1.150000 Total energy: -1694.029033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.029033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.612445 (E_RNA) where: Base-Base interactions energy: -1147.721 where: short stacking energy: -453.537 Base-Backbone interact. energy: 2.665 local terms energy: -553.557097 where: bonds (distance) C4'-P energy: -113.684 bonds (distance) P-C4' energy: -124.354 flat angles C4'-P-C4' energy: -135.342 flat angles P-C4'-P energy: -71.328 tors. eta vs tors. theta energy: -108.849 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1576.388347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.388347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.432011 (E_RNA) where: Base-Base interactions energy: -1028.367 where: short stacking energy: -467.835 Base-Backbone interact. energy: -1.280 local terms energy: -553.784590 where: bonds (distance) C4'-P energy: -112.960 bonds (distance) P-C4' energy: -118.011 flat angles C4'-P-C4' energy: -132.556 flat angles P-C4'-P energy: -76.956 tors. eta vs tors. theta energy: -113.301 Dist. restrs. and SS energy: 7.044 (S_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: 150 Temperature: 1.250000 Total energy: -1554.985691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.985691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.290790 (E_RNA) where: Base-Base interactions energy: -1024.637 where: short stacking energy: -419.401 Base-Backbone interact. energy: 0.327 local terms energy: -533.980260 where: bonds (distance) C4'-P energy: -104.773 bonds (distance) P-C4' energy: -115.423 flat angles C4'-P-C4' energy: -126.065 flat angles P-C4'-P energy: -80.338 tors. eta vs tors. theta energy: -107.381 Dist. restrs. and SS energy: 3.305 (S_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: -1430.327749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.327749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.170273 (E_RNA) where: Base-Base interactions energy: -937.550 where: short stacking energy: -388.444 Base-Backbone interact. energy: 0.219 local terms energy: -500.838856 where: bonds (distance) C4'-P energy: -113.451 bonds (distance) P-C4' energy: -104.878 flat angles C4'-P-C4' energy: -128.134 flat angles P-C4'-P energy: -63.744 tors. eta vs tors. theta energy: -90.632 Dist. restrs. and SS energy: 7.843 (S_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: 150 Temperature: 1.350000 Total energy: -1219.037081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.037081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.620523 (E_RNA) where: Base-Base interactions energy: -777.696 where: short stacking energy: -322.384 Base-Backbone interact. energy: 4.013 local terms energy: -459.937795 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -118.888 flat angles C4'-P-C4' energy: -117.197 flat angles P-C4'-P energy: -64.061 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 14.583 (S_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: 151 Temperature: 0.900000 Total energy: -2371.427279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.427279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.373085 (E_RNA) where: Base-Base interactions energy: -1637.515 where: short stacking energy: -689.418 Base-Backbone interact. energy: 3.335 local terms energy: -746.193931 where: bonds (distance) C4'-P energy: -133.365 bonds (distance) P-C4' energy: -145.030 flat angles C4'-P-C4' energy: -158.563 flat angles P-C4'-P energy: -110.608 tors. eta vs tors. theta energy: -198.629 Dist. restrs. and SS energy: 8.946 (S_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: 151 Temperature: 0.950000 Total energy: -2280.172198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.172198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.479943 (E_RNA) where: Base-Base interactions energy: -1534.832 where: short stacking energy: -682.959 Base-Backbone interact. energy: -4.330 local terms energy: -745.317199 where: bonds (distance) C4'-P energy: -146.708 bonds (distance) P-C4' energy: -116.138 flat angles C4'-P-C4' energy: -153.949 flat angles P-C4'-P energy: -111.997 tors. eta vs tors. theta energy: -216.525 Dist. restrs. and SS energy: 4.308 (S_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: 151 Temperature: 1.000000 Total energy: -2105.913311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.913311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.073668 (E_RNA) where: Base-Base interactions energy: -1422.799 where: short stacking energy: -617.774 Base-Backbone interact. energy: -1.838 local terms energy: -683.436379 where: bonds (distance) C4'-P energy: -112.450 bonds (distance) P-C4' energy: -142.597 flat angles C4'-P-C4' energy: -158.600 flat angles P-C4'-P energy: -97.354 tors. eta vs tors. theta energy: -172.436 Dist. restrs. and SS energy: 2.160 (S_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: 151 Temperature: 1.050000 Total energy: -2033.303758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.303758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.179953 (E_RNA) where: Base-Base interactions energy: -1328.640 where: short stacking energy: -584.228 Base-Backbone interact. energy: 0.249 local terms energy: -711.788515 where: bonds (distance) C4'-P energy: -150.687 bonds (distance) P-C4' energy: -148.387 flat angles C4'-P-C4' energy: -142.636 flat angles P-C4'-P energy: -96.521 tors. eta vs tors. theta energy: -173.558 Dist. restrs. and SS energy: 6.876 (S_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: -1950.045530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.045530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.233875 (E_RNA) where: Base-Base interactions energy: -1310.554 where: short stacking energy: -570.313 Base-Backbone interact. energy: -3.167 local terms energy: -643.513247 where: bonds (distance) C4'-P energy: -110.404 bonds (distance) P-C4' energy: -141.198 flat angles C4'-P-C4' energy: -149.796 flat angles P-C4'-P energy: -80.931 tors. eta vs tors. theta energy: -161.183 Dist. restrs. and SS energy: 7.188 (S_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: 151 Temperature: 1.150000 Total energy: -1603.276776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.276776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.094932 (E_RNA) where: Base-Base interactions energy: -1051.120 where: short stacking energy: -457.763 Base-Backbone interact. energy: -0.467 local terms energy: -559.508018 where: bonds (distance) C4'-P energy: -115.151 bonds (distance) P-C4' energy: -139.045 flat angles C4'-P-C4' energy: -114.675 flat angles P-C4'-P energy: -84.978 tors. eta vs tors. theta energy: -105.660 Dist. restrs. and SS energy: 7.818 (S_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: 151 Temperature: 1.200000 Total energy: -1594.142868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.142868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.331819 (E_RNA) where: Base-Base interactions energy: -1040.505 where: short stacking energy: -420.190 Base-Backbone interact. energy: 0.483 local terms energy: -556.309393 where: bonds (distance) C4'-P energy: -94.068 bonds (distance) P-C4' energy: -142.036 flat angles C4'-P-C4' energy: -126.591 flat angles P-C4'-P energy: -79.587 tors. eta vs tors. theta energy: -114.027 Dist. restrs. and SS energy: 2.189 (S_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: 151 Temperature: 1.250000 Total energy: -1548.004234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.004234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.668265 (E_RNA) where: Base-Base interactions energy: -1030.902 where: short stacking energy: -448.779 Base-Backbone interact. energy: -1.230 local terms energy: -519.536485 where: bonds (distance) C4'-P energy: -122.248 bonds (distance) P-C4' energy: -115.484 flat angles C4'-P-C4' energy: -102.598 flat angles P-C4'-P energy: -69.090 tors. eta vs tors. theta energy: -110.117 Dist. restrs. and SS energy: 3.664 (S_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: -1403.398250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.398250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.129081 (E_RNA) where: Base-Base interactions energy: -898.011 where: short stacking energy: -407.231 Base-Backbone interact. energy: 4.314 local terms energy: -517.431835 where: bonds (distance) C4'-P energy: -128.101 bonds (distance) P-C4' energy: -116.508 flat angles C4'-P-C4' energy: -119.686 flat angles P-C4'-P energy: -72.347 tors. eta vs tors. theta energy: -80.791 Dist. restrs. and SS energy: 7.731 (S_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: 151 Temperature: 1.350000 Total energy: -1219.783863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.783863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.369326 (E_RNA) where: Base-Base interactions energy: -776.216 where: short stacking energy: -324.641 Base-Backbone interact. energy: -4.649 local terms energy: -456.504076 where: bonds (distance) C4'-P energy: -113.734 bonds (distance) P-C4' energy: -118.344 flat angles C4'-P-C4' energy: -99.854 flat angles P-C4'-P energy: -79.376 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 17.585 (S_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: 152 Temperature: 0.900000 Total energy: -2411.965650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.965650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.928064 (E_RNA) where: Base-Base interactions energy: -1664.999 where: short stacking energy: -695.995 Base-Backbone interact. energy: -3.928 local terms energy: -752.000778 where: bonds (distance) C4'-P energy: -140.049 bonds (distance) P-C4' energy: -136.111 flat angles C4'-P-C4' energy: -156.910 flat angles P-C4'-P energy: -110.473 tors. eta vs tors. theta energy: -208.458 Dist. restrs. and SS energy: 8.962 (S_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: 152 Temperature: 0.950000 Total energy: -2280.272445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.272445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.080276 (E_RNA) where: Base-Base interactions energy: -1534.629 where: short stacking energy: -691.695 Base-Backbone interact. energy: -0.896 local terms energy: -750.554669 where: bonds (distance) C4'-P energy: -134.204 bonds (distance) P-C4' energy: -141.958 flat angles C4'-P-C4' energy: -159.513 flat angles P-C4'-P energy: -98.519 tors. eta vs tors. theta energy: -216.361 Dist. restrs. and SS energy: 5.808 (S_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: 152 Temperature: 1.000000 Total energy: -2081.776343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.776343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.023922 (E_RNA) where: Base-Base interactions energy: -1377.549 where: short stacking energy: -620.129 Base-Backbone interact. energy: -4.123 local terms energy: -706.351711 where: bonds (distance) C4'-P energy: -141.382 bonds (distance) P-C4' energy: -125.147 flat angles C4'-P-C4' energy: -165.114 flat angles P-C4'-P energy: -91.361 tors. eta vs tors. theta energy: -183.348 Dist. restrs. and SS energy: 6.248 (S_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: 152 Temperature: 1.050000 Total energy: -2081.889388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.889388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.640575 (E_RNA) where: Base-Base interactions energy: -1381.490 where: short stacking energy: -598.614 Base-Backbone interact. energy: -3.063 local terms energy: -700.087309 where: bonds (distance) C4'-P energy: -132.835 bonds (distance) P-C4' energy: -137.370 flat angles C4'-P-C4' energy: -142.797 flat angles P-C4'-P energy: -100.194 tors. eta vs tors. theta energy: -186.891 Dist. restrs. and SS energy: 2.751 (S_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: -1950.877057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.877057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.982037 (E_RNA) where: Base-Base interactions energy: -1294.205 where: short stacking energy: -553.807 Base-Backbone interact. energy: -0.211 local terms energy: -661.566586 where: bonds (distance) C4'-P energy: -142.645 bonds (distance) P-C4' energy: -124.208 flat angles C4'-P-C4' energy: -137.449 flat angles P-C4'-P energy: -97.207 tors. eta vs tors. theta energy: -160.058 Dist. restrs. and SS energy: 5.105 (S_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: 152 Temperature: 1.150000 Total energy: -1574.997277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.997277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.280336 (E_RNA) where: Base-Base interactions energy: -1030.891 where: short stacking energy: -476.938 Base-Backbone interact. energy: -2.348 local terms energy: -549.040832 where: bonds (distance) C4'-P energy: -116.882 bonds (distance) P-C4' energy: -113.964 flat angles C4'-P-C4' energy: -123.278 flat angles P-C4'-P energy: -76.184 tors. eta vs tors. theta energy: -118.734 Dist. restrs. and SS energy: 7.283 (S_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: 152 Temperature: 1.200000 Total energy: -1576.415223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.415223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.232974 (E_RNA) where: Base-Base interactions energy: -1024.018 where: short stacking energy: -454.688 Base-Backbone interact. energy: -0.132 local terms energy: -556.083116 where: bonds (distance) C4'-P energy: -130.330 bonds (distance) P-C4' energy: -95.968 flat angles C4'-P-C4' energy: -126.133 flat angles P-C4'-P energy: -81.099 tors. eta vs tors. theta energy: -122.554 Dist. restrs. and SS energy: 3.818 (S_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: 152 Temperature: 1.250000 Total energy: -1561.512532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.512532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.731523 (E_RNA) where: Base-Base interactions energy: -1010.549 where: short stacking energy: -413.202 Base-Backbone interact. energy: 2.454 local terms energy: -556.636487 where: bonds (distance) C4'-P energy: -129.101 bonds (distance) P-C4' energy: -126.245 flat angles C4'-P-C4' energy: -105.250 flat angles P-C4'-P energy: -89.916 tors. eta vs tors. theta energy: -106.125 Dist. restrs. and SS energy: 3.219 (S_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: -1431.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.169548 (E_RNA) where: Base-Base interactions energy: -910.741 where: short stacking energy: -394.315 Base-Backbone interact. energy: -0.660 local terms energy: -526.768588 where: bonds (distance) C4'-P energy: -108.351 bonds (distance) P-C4' energy: -113.635 flat angles C4'-P-C4' energy: -126.798 flat angles P-C4'-P energy: -90.934 tors. eta vs tors. theta energy: -87.051 Dist. restrs. and SS energy: 7.012 (S_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: 152 Temperature: 1.350000 Total energy: -1202.914160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.914160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.544989 (E_RNA) where: Base-Base interactions energy: -761.478 where: short stacking energy: -296.289 Base-Backbone interact. energy: -3.534 local terms energy: -455.533445 where: bonds (distance) C4'-P energy: -116.252 bonds (distance) P-C4' energy: -112.404 flat angles C4'-P-C4' energy: -110.800 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: 17.631 (S_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: 153 Temperature: 0.900000 Total energy: -2380.537635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.537635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.124017 (E_RNA) where: Base-Base interactions energy: -1649.508 where: short stacking energy: -687.295 Base-Backbone interact. energy: 0.615 local terms energy: -742.231285 where: bonds (distance) C4'-P energy: -146.695 bonds (distance) P-C4' energy: -137.845 flat angles C4'-P-C4' energy: -153.523 flat angles P-C4'-P energy: -98.430 tors. eta vs tors. theta energy: -205.738 Dist. restrs. and SS energy: 10.586 (S_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: 153 Temperature: 0.950000 Total energy: -2309.539345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.539345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.443292 (E_RNA) where: Base-Base interactions energy: -1553.096 where: short stacking energy: -682.275 Base-Backbone interact. energy: -4.641 local terms energy: -755.705955 where: bonds (distance) C4'-P energy: -125.885 bonds (distance) P-C4' energy: -138.646 flat angles C4'-P-C4' energy: -167.418 flat angles P-C4'-P energy: -105.763 tors. eta vs tors. theta energy: -217.994 Dist. restrs. and SS energy: 3.904 (S_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: 153 Temperature: 1.000000 Total energy: -2088.581549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.581549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.940514 (E_RNA) where: Base-Base interactions energy: -1390.386 where: short stacking energy: -605.947 Base-Backbone interact. energy: -7.360 local terms energy: -698.194739 where: bonds (distance) C4'-P energy: -127.065 bonds (distance) P-C4' energy: -140.861 flat angles C4'-P-C4' energy: -158.059 flat angles P-C4'-P energy: -94.468 tors. eta vs tors. theta energy: -177.741 Dist. restrs. and SS energy: 7.359 (S_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: 153 Temperature: 1.050000 Total energy: -2038.490794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.490794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.784298 (E_RNA) where: Base-Base interactions energy: -1365.203 where: short stacking energy: -602.668 Base-Backbone interact. energy: -0.690 local terms energy: -675.890817 where: bonds (distance) C4'-P energy: -108.509 bonds (distance) P-C4' energy: -134.344 flat angles C4'-P-C4' energy: -148.907 flat angles P-C4'-P energy: -95.890 tors. eta vs tors. theta energy: -188.241 Dist. restrs. and SS energy: 3.294 (S_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: 153 Temperature: 1.100000 Total energy: -1969.967242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.967242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.268113 (E_RNA) where: Base-Base interactions energy: -1356.203 where: short stacking energy: -564.803 Base-Backbone interact. energy: -0.764 local terms energy: -618.301067 where: bonds (distance) C4'-P energy: -122.900 bonds (distance) P-C4' energy: -115.072 flat angles C4'-P-C4' energy: -135.549 flat angles P-C4'-P energy: -96.033 tors. eta vs tors. theta energy: -148.747 Dist. restrs. and SS energy: 5.301 (S_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: 153 Temperature: 1.150000 Total energy: -1608.393074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.393074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.606765 (E_RNA) where: Base-Base interactions energy: -1032.536 where: short stacking energy: -452.710 Base-Backbone interact. energy: 13.324 local terms energy: -595.394943 where: bonds (distance) C4'-P energy: -132.005 bonds (distance) P-C4' energy: -121.378 flat angles C4'-P-C4' energy: -126.206 flat angles P-C4'-P energy: -102.493 tors. eta vs tors. theta energy: -113.313 Dist. restrs. and SS energy: 6.214 (S_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: 153 Temperature: 1.200000 Total energy: -1619.414461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.414461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.819730 (E_RNA) where: Base-Base interactions energy: -1055.955 where: short stacking energy: -435.075 Base-Backbone interact. energy: 1.330 local terms energy: -568.195114 where: bonds (distance) C4'-P energy: -110.201 bonds (distance) P-C4' energy: -127.604 flat angles C4'-P-C4' energy: -130.435 flat angles P-C4'-P energy: -77.547 tors. eta vs tors. theta energy: -122.407 Dist. restrs. and SS energy: 3.405 (S_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: 153 Temperature: 1.250000 Total energy: -1518.768994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.768994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.091884 (E_RNA) where: Base-Base interactions energy: -1039.516 where: short stacking energy: -438.246 Base-Backbone interact. energy: 0.811 local terms energy: -482.386874 where: bonds (distance) C4'-P energy: -93.753 bonds (distance) P-C4' energy: -96.468 flat angles C4'-P-C4' energy: -109.133 flat angles P-C4'-P energy: -76.614 tors. eta vs tors. theta energy: -106.420 Dist. restrs. and SS energy: 2.323 (S_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: -1435.931003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.931003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.671482 (E_RNA) where: Base-Base interactions energy: -951.180 where: short stacking energy: -411.749 Base-Backbone interact. energy: -4.213 local terms energy: -489.278807 where: bonds (distance) C4'-P energy: -96.737 bonds (distance) P-C4' energy: -104.295 flat angles C4'-P-C4' energy: -133.266 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -98.568 Dist. restrs. and SS energy: 8.740 (S_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: 153 Temperature: 1.350000 Total energy: -1204.142492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.142492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.365362 (E_RNA) where: Base-Base interactions energy: -752.835 where: short stacking energy: -354.809 Base-Backbone interact. energy: -0.898 local terms energy: -470.631830 where: bonds (distance) C4'-P energy: -111.046 bonds (distance) P-C4' energy: -126.889 flat angles C4'-P-C4' energy: -121.769 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 20.223 (S_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: 154 Temperature: 0.900000 Total energy: -2404.152262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.152262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.869518 (E_RNA) where: Base-Base interactions energy: -1666.968 where: short stacking energy: -686.689 Base-Backbone interact. energy: -4.179 local terms energy: -741.722222 where: bonds (distance) C4'-P energy: -140.367 bonds (distance) P-C4' energy: -141.027 flat angles C4'-P-C4' energy: -152.484 flat angles P-C4'-P energy: -109.146 tors. eta vs tors. theta energy: -198.698 Dist. restrs. and SS energy: 8.717 (S_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: 154 Temperature: 0.950000 Total energy: -2275.175460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.175460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.515379 (E_RNA) where: Base-Base interactions energy: -1517.122 where: short stacking energy: -678.637 Base-Backbone interact. energy: -3.565 local terms energy: -758.828658 where: bonds (distance) C4'-P energy: -123.765 bonds (distance) P-C4' energy: -155.076 flat angles C4'-P-C4' energy: -151.924 flat angles P-C4'-P energy: -104.514 tors. eta vs tors. theta energy: -223.550 Dist. restrs. and SS energy: 4.340 (S_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: 154 Temperature: 1.000000 Total energy: -2069.250339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.250339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.149347 (E_RNA) where: Base-Base interactions energy: -1390.164 where: short stacking energy: -636.940 Base-Backbone interact. energy: -3.060 local terms energy: -684.925528 where: bonds (distance) C4'-P energy: -116.552 bonds (distance) P-C4' energy: -144.657 flat angles C4'-P-C4' energy: -151.041 flat angles P-C4'-P energy: -84.855 tors. eta vs tors. theta energy: -187.820 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2087.229459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.229459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.458812 (E_RNA) where: Base-Base interactions energy: -1392.747 where: short stacking energy: -605.795 Base-Backbone interact. energy: 2.742 local terms energy: -698.454260 where: bonds (distance) C4'-P energy: -117.360 bonds (distance) P-C4' energy: -137.324 flat angles C4'-P-C4' energy: -164.947 flat angles P-C4'-P energy: -93.996 tors. eta vs tors. theta energy: -184.827 Dist. restrs. and SS energy: 1.229 (S_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: 154 Temperature: 1.100000 Total energy: -2003.442196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.442196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.454693 (E_RNA) where: Base-Base interactions energy: -1354.925 where: short stacking energy: -583.462 Base-Backbone interact. energy: -2.788 local terms energy: -652.742121 where: bonds (distance) C4'-P energy: -121.901 bonds (distance) P-C4' energy: -122.304 flat angles C4'-P-C4' energy: -148.881 flat angles P-C4'-P energy: -91.893 tors. eta vs tors. theta energy: -167.763 Dist. restrs. and SS energy: 7.012 (S_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: 154 Temperature: 1.150000 Total energy: -1606.591112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.591112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.304088 (E_RNA) where: Base-Base interactions energy: -1040.859 where: short stacking energy: -458.521 Base-Backbone interact. energy: -2.209 local terms energy: -572.235275 where: bonds (distance) C4'-P energy: -122.871 bonds (distance) P-C4' energy: -112.675 flat angles C4'-P-C4' energy: -129.159 flat angles P-C4'-P energy: -80.608 tors. eta vs tors. theta energy: -126.922 Dist. restrs. and SS energy: 8.713 (S_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: 154 Temperature: 1.200000 Total energy: -1655.113668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.113668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.865476 (E_RNA) where: Base-Base interactions energy: -1087.873 where: short stacking energy: -462.257 Base-Backbone interact. energy: 0.989 local terms energy: -570.981699 where: bonds (distance) C4'-P energy: -95.659 bonds (distance) P-C4' energy: -117.841 flat angles C4'-P-C4' energy: -138.481 flat angles P-C4'-P energy: -93.925 tors. eta vs tors. theta energy: -125.076 Dist. restrs. and SS energy: 2.752 (S_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: 154 Temperature: 1.250000 Total energy: -1530.696878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.696878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.820113 (E_RNA) where: Base-Base interactions energy: -1028.600 where: short stacking energy: -440.527 Base-Backbone interact. energy: -2.838 local terms energy: -502.382177 where: bonds (distance) C4'-P energy: -95.249 bonds (distance) P-C4' energy: -111.901 flat angles C4'-P-C4' energy: -114.838 flat angles P-C4'-P energy: -64.444 tors. eta vs tors. theta energy: -115.950 Dist. restrs. and SS energy: 3.123 (S_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: -1410.354049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.354049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.416687 (E_RNA) where: Base-Base interactions energy: -935.734 where: short stacking energy: -399.471 Base-Backbone interact. energy: 0.518 local terms energy: -481.199833 where: bonds (distance) C4'-P energy: -103.368 bonds (distance) P-C4' energy: -121.844 flat angles C4'-P-C4' energy: -113.305 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -88.640 Dist. restrs. and SS energy: 6.063 (S_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: 154 Temperature: 1.350000 Total energy: -1188.187576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.187576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.450590 (E_RNA) where: Base-Base interactions energy: -756.064 where: short stacking energy: -306.734 Base-Backbone interact. energy: -2.103 local terms energy: -465.283766 where: bonds (distance) C4'-P energy: -116.443 bonds (distance) P-C4' energy: -107.922 flat angles C4'-P-C4' energy: -112.780 flat angles P-C4'-P energy: -74.386 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 35.263 (S_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: 155 Temperature: 0.900000 Total energy: -2414.690510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.690510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.818898 (E_RNA) where: Base-Base interactions energy: -1662.047 where: short stacking energy: -700.995 Base-Backbone interact. energy: 0.442 local terms energy: -762.214702 where: bonds (distance) C4'-P energy: -128.758 bonds (distance) P-C4' energy: -153.467 flat angles C4'-P-C4' energy: -168.303 flat angles P-C4'-P energy: -103.860 tors. eta vs tors. theta energy: -207.827 Dist. restrs. and SS energy: 9.128 (S_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: 155 Temperature: 0.950000 Total energy: -2304.356157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.356157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.466920 (E_RNA) where: Base-Base interactions energy: -1548.143 where: short stacking energy: -680.474 Base-Backbone interact. energy: -0.867 local terms energy: -759.456864 where: bonds (distance) C4'-P energy: -136.085 bonds (distance) P-C4' energy: -141.114 flat angles C4'-P-C4' energy: -160.802 flat angles P-C4'-P energy: -104.375 tors. eta vs tors. theta energy: -217.081 Dist. restrs. and SS energy: 4.111 (S_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: 155 Temperature: 1.000000 Total energy: -2089.036410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.036410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.629680 (E_RNA) where: Base-Base interactions energy: -1399.620 where: short stacking energy: -615.149 Base-Backbone interact. energy: -3.605 local terms energy: -694.404114 where: bonds (distance) C4'-P energy: -131.861 bonds (distance) P-C4' energy: -131.275 flat angles C4'-P-C4' energy: -150.143 flat angles P-C4'-P energy: -99.703 tors. eta vs tors. theta energy: -181.422 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2095.688955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.688955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.063826 (E_RNA) where: Base-Base interactions energy: -1420.101 where: short stacking energy: -592.817 Base-Backbone interact. energy: 5.568 local terms energy: -682.531172 where: bonds (distance) C4'-P energy: -133.627 bonds (distance) P-C4' energy: -129.735 flat angles C4'-P-C4' energy: -143.745 flat angles P-C4'-P energy: -100.429 tors. eta vs tors. theta energy: -174.996 Dist. restrs. and SS energy: 1.375 (S_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: 155 Temperature: 1.100000 Total energy: -1978.369771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.369771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.301701 (E_RNA) where: Base-Base interactions energy: -1330.046 where: short stacking energy: -570.023 Base-Backbone interact. energy: -1.952 local terms energy: -653.303893 where: bonds (distance) C4'-P energy: -143.328 bonds (distance) P-C4' energy: -132.778 flat angles C4'-P-C4' energy: -135.928 flat angles P-C4'-P energy: -78.093 tors. eta vs tors. theta energy: -163.177 Dist. restrs. and SS energy: 6.932 (S_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: 155 Temperature: 1.150000 Total energy: -1652.432972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.432972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.451545 (E_RNA) where: Base-Base interactions energy: -1053.759 where: short stacking energy: -473.931 Base-Backbone interact. energy: -4.804 local terms energy: -600.888553 where: bonds (distance) C4'-P energy: -128.861 bonds (distance) P-C4' energy: -126.801 flat angles C4'-P-C4' energy: -142.668 flat angles P-C4'-P energy: -75.298 tors. eta vs tors. theta energy: -127.260 Dist. restrs. and SS energy: 7.019 (S_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: -1572.943492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.943492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.230372 (E_RNA) where: Base-Base interactions energy: -1039.906 where: short stacking energy: -460.433 Base-Backbone interact. energy: -3.495 local terms energy: -535.828767 where: bonds (distance) C4'-P energy: -109.243 bonds (distance) P-C4' energy: -126.995 flat angles C4'-P-C4' energy: -137.586 flat angles P-C4'-P energy: -66.959 tors. eta vs tors. theta energy: -95.046 Dist. restrs. and SS energy: 6.287 (S_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: 155 Temperature: 1.250000 Total energy: -1541.635102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.635102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.573986 (E_RNA) where: Base-Base interactions energy: -1026.258 where: short stacking energy: -454.827 Base-Backbone interact. energy: 0.058 local terms energy: -518.373809 where: bonds (distance) C4'-P energy: -121.692 bonds (distance) P-C4' energy: -105.527 flat angles C4'-P-C4' energy: -98.969 flat angles P-C4'-P energy: -84.066 tors. eta vs tors. theta energy: -108.121 Dist. restrs. and SS energy: 2.939 (S_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: -1414.168047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.168047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.391796 (E_RNA) where: Base-Base interactions energy: -895.491 where: short stacking energy: -389.043 Base-Backbone interact. energy: 5.742 local terms energy: -529.642644 where: bonds (distance) C4'-P energy: -124.744 bonds (distance) P-C4' energy: -116.431 flat angles C4'-P-C4' energy: -127.953 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -92.335 Dist. restrs. and SS energy: 5.224 (S_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: 155 Temperature: 1.350000 Total energy: -1180.024475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.024475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.749036 (E_RNA) where: Base-Base interactions energy: -779.690 where: short stacking energy: -330.087 Base-Backbone interact. energy: 3.581 local terms energy: -419.639956 where: bonds (distance) C4'-P energy: -95.435 bonds (distance) P-C4' energy: -93.911 flat angles C4'-P-C4' energy: -101.949 flat angles P-C4'-P energy: -68.803 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 15.725 (S_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: 156 Temperature: 0.900000 Total energy: -2436.502867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.502867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.471611 (E_RNA) where: Base-Base interactions energy: -1691.787 where: short stacking energy: -695.284 Base-Backbone interact. energy: -3.945 local terms energy: -748.739078 where: bonds (distance) C4'-P energy: -138.903 bonds (distance) P-C4' energy: -145.976 flat angles C4'-P-C4' energy: -154.050 flat angles P-C4'-P energy: -92.263 tors. eta vs tors. theta energy: -217.546 Dist. restrs. and SS energy: 7.969 (S_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: 156 Temperature: 0.950000 Total energy: -2307.031785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.031785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.986456 (E_RNA) where: Base-Base interactions energy: -1547.340 where: short stacking energy: -697.252 Base-Backbone interact. energy: -2.347 local terms energy: -761.299610 where: bonds (distance) C4'-P energy: -142.726 bonds (distance) P-C4' energy: -134.050 flat angles C4'-P-C4' energy: -162.366 flat angles P-C4'-P energy: -102.317 tors. eta vs tors. theta energy: -219.841 Dist. restrs. and SS energy: 3.955 (S_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: 156 Temperature: 1.000000 Total energy: -2140.281461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.281461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.260583 (E_RNA) where: Base-Base interactions energy: -1432.621 where: short stacking energy: -647.994 Base-Backbone interact. energy: -3.488 local terms energy: -706.151221 where: bonds (distance) C4'-P energy: -118.581 bonds (distance) P-C4' energy: -142.148 flat angles C4'-P-C4' energy: -150.275 flat angles P-C4'-P energy: -96.181 tors. eta vs tors. theta energy: -198.967 Dist. restrs. and SS energy: 1.979 (S_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: 156 Temperature: 1.050000 Total energy: -2024.004727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.004727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.640192 (E_RNA) where: Base-Base interactions energy: -1360.898 where: short stacking energy: -587.829 Base-Backbone interact. energy: -3.265 local terms energy: -669.477830 where: bonds (distance) C4'-P energy: -115.547 bonds (distance) P-C4' energy: -133.704 flat angles C4'-P-C4' energy: -141.440 flat angles P-C4'-P energy: -101.861 tors. eta vs tors. theta energy: -176.927 Dist. restrs. and SS energy: 9.635 (S_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: 156 Temperature: 1.100000 Total energy: -1992.874429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.874429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.886874 (E_RNA) where: Base-Base interactions energy: -1359.401 where: short stacking energy: -568.019 Base-Backbone interact. energy: -4.191 local terms energy: -638.294614 where: bonds (distance) C4'-P energy: -124.858 bonds (distance) P-C4' energy: -115.637 flat angles C4'-P-C4' energy: -133.387 flat angles P-C4'-P energy: -83.983 tors. eta vs tors. theta energy: -180.429 Dist. restrs. and SS energy: 9.012 (S_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: 156 Temperature: 1.150000 Total energy: -1648.753423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.753423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.721300 (E_RNA) where: Base-Base interactions energy: -1083.885 where: short stacking energy: -467.924 Base-Backbone interact. energy: -1.086 local terms energy: -571.750201 where: bonds (distance) C4'-P energy: -110.125 bonds (distance) P-C4' energy: -125.180 flat angles C4'-P-C4' energy: -121.614 flat angles P-C4'-P energy: -85.094 tors. eta vs tors. theta energy: -129.737 Dist. restrs. and SS energy: 7.968 (S_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: 156 Temperature: 1.200000 Total energy: -1596.935384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.935384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.448571 (E_RNA) where: Base-Base interactions energy: -1044.519 where: short stacking energy: -452.363 Base-Backbone interact. energy: -2.626 local terms energy: -553.303394 where: bonds (distance) C4'-P energy: -107.337 bonds (distance) P-C4' energy: -121.701 flat angles C4'-P-C4' energy: -145.093 flat angles P-C4'-P energy: -69.660 tors. eta vs tors. theta energy: -109.513 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1466.982467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.982467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.076687 (E_RNA) where: Base-Base interactions energy: -944.869 where: short stacking energy: -394.494 Base-Backbone interact. energy: -0.741 local terms energy: -528.466959 where: bonds (distance) C4'-P energy: -121.823 bonds (distance) P-C4' energy: -116.833 flat angles C4'-P-C4' energy: -126.745 flat angles P-C4'-P energy: -68.223 tors. eta vs tors. theta energy: -94.844 Dist. restrs. and SS energy: 7.094 (S_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: -1400.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.834062 (E_RNA) where: Base-Base interactions energy: -900.066 where: short stacking energy: -397.400 Base-Backbone interact. energy: 1.831 local terms energy: -516.599412 where: bonds (distance) C4'-P energy: -86.206 bonds (distance) P-C4' energy: -136.746 flat angles C4'-P-C4' energy: -135.872 flat angles P-C4'-P energy: -68.204 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: 14.303 (S_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: 156 Temperature: 1.350000 Total energy: -1211.438402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.438402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.308274 (E_RNA) where: Base-Base interactions energy: -811.220 where: short stacking energy: -349.713 Base-Backbone interact. energy: 1.469 local terms energy: -425.556828 where: bonds (distance) C4'-P energy: -98.372 bonds (distance) P-C4' energy: -101.751 flat angles C4'-P-C4' energy: -103.758 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 23.870 (S_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: 157 Temperature: 0.900000 Total energy: -2449.502425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.502425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.569756 (E_RNA) where: Base-Base interactions energy: -1711.787 where: short stacking energy: -698.612 Base-Backbone interact. energy: -2.682 local terms energy: -743.100613 where: bonds (distance) C4'-P energy: -129.828 bonds (distance) P-C4' energy: -127.870 flat angles C4'-P-C4' energy: -162.910 flat angles P-C4'-P energy: -107.425 tors. eta vs tors. theta energy: -215.068 Dist. restrs. and SS energy: 8.067 (S_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: 157 Temperature: 0.950000 Total energy: -2288.082100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.082100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.450909 (E_RNA) where: Base-Base interactions energy: -1550.343 where: short stacking energy: -665.540 Base-Backbone interact. energy: 0.926 local terms energy: -742.033436 where: bonds (distance) C4'-P energy: -127.768 bonds (distance) P-C4' energy: -132.874 flat angles C4'-P-C4' energy: -144.289 flat angles P-C4'-P energy: -114.426 tors. eta vs tors. theta energy: -222.676 Dist. restrs. and SS energy: 3.369 (S_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: 157 Temperature: 1.000000 Total energy: -2146.114243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.114243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.039140 (E_RNA) where: Base-Base interactions energy: -1434.885 where: short stacking energy: -646.808 Base-Backbone interact. energy: -1.550 local terms energy: -711.604276 where: bonds (distance) C4'-P energy: -141.325 bonds (distance) P-C4' energy: -114.600 flat angles C4'-P-C4' energy: -154.289 flat angles P-C4'-P energy: -98.750 tors. eta vs tors. theta energy: -202.640 Dist. restrs. and SS energy: 1.925 (S_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: 157 Temperature: 1.050000 Total energy: -2026.743074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.743074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.588714 (E_RNA) where: Base-Base interactions energy: -1349.213 where: short stacking energy: -620.069 Base-Backbone interact. energy: -3.655 local terms energy: -682.721016 where: bonds (distance) C4'-P energy: -130.162 bonds (distance) P-C4' energy: -135.595 flat angles C4'-P-C4' energy: -134.429 flat angles P-C4'-P energy: -101.708 tors. eta vs tors. theta energy: -180.826 Dist. restrs. and SS energy: 8.846 (S_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: 157 Temperature: 1.100000 Total energy: -1947.835079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.835079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.329506 (E_RNA) where: Base-Base interactions energy: -1322.321 where: short stacking energy: -553.416 Base-Backbone interact. energy: 0.684 local terms energy: -630.692302 where: bonds (distance) C4'-P energy: -112.061 bonds (distance) P-C4' energy: -120.854 flat angles C4'-P-C4' energy: -140.352 flat angles P-C4'-P energy: -88.599 tors. eta vs tors. theta energy: -168.826 Dist. restrs. and SS energy: 4.494 (S_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: 157 Temperature: 1.150000 Total energy: -1708.363770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.363770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.601167 (E_RNA) where: Base-Base interactions energy: -1136.815 where: short stacking energy: -501.823 Base-Backbone interact. energy: -2.130 local terms energy: -574.655868 where: bonds (distance) C4'-P energy: -103.695 bonds (distance) P-C4' energy: -125.184 flat angles C4'-P-C4' energy: -131.463 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -143.786 Dist. restrs. and SS energy: 5.237 (S_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: 157 Temperature: 1.200000 Total energy: -1599.146944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.146944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.296212 (E_RNA) where: Base-Base interactions energy: -1018.709 where: short stacking energy: -453.464 Base-Backbone interact. energy: -2.821 local terms energy: -585.766500 where: bonds (distance) C4'-P energy: -131.695 bonds (distance) P-C4' energy: -122.374 flat angles C4'-P-C4' energy: -113.719 flat angles P-C4'-P energy: -78.291 tors. eta vs tors. theta energy: -139.688 Dist. restrs. and SS energy: 8.149 (S_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: 157 Temperature: 1.250000 Total energy: -1521.054824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.054824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.781867 (E_RNA) where: Base-Base interactions energy: -976.997 where: short stacking energy: -416.716 Base-Backbone interact. energy: 0.952 local terms energy: -553.736470 where: bonds (distance) C4'-P energy: -122.957 bonds (distance) P-C4' energy: -115.927 flat angles C4'-P-C4' energy: -129.669 flat angles P-C4'-P energy: -68.725 tors. eta vs tors. theta energy: -116.459 Dist. restrs. and SS energy: 8.727 (S_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: -1453.319941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.319941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.472378 (E_RNA) where: Base-Base interactions energy: -926.111 where: short stacking energy: -390.903 Base-Backbone interact. energy: 0.116 local terms energy: -530.477540 where: bonds (distance) C4'-P energy: -100.732 bonds (distance) P-C4' energy: -131.188 flat angles C4'-P-C4' energy: -125.500 flat angles P-C4'-P energy: -74.422 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: 3.152 (S_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: 157 Temperature: 1.350000 Total energy: -1224.849581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.849581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.471713 (E_RNA) where: Base-Base interactions energy: -789.347 where: short stacking energy: -343.754 Base-Backbone interact. energy: -2.878 local terms energy: -451.246009 where: bonds (distance) C4'-P energy: -106.564 bonds (distance) P-C4' energy: -108.518 flat angles C4'-P-C4' energy: -121.905 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 18.622 (S_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: 158 Temperature: 0.900000 Total energy: -2453.061023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.061023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.536431 (E_RNA) where: Base-Base interactions energy: -1691.101 where: short stacking energy: -694.476 Base-Backbone interact. energy: -3.340 local terms energy: -767.095326 where: bonds (distance) C4'-P energy: -134.545 bonds (distance) P-C4' energy: -139.642 flat angles C4'-P-C4' energy: -168.992 flat angles P-C4'-P energy: -114.607 tors. eta vs tors. theta energy: -209.310 Dist. restrs. and SS energy: 8.475 (S_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: 158 Temperature: 0.950000 Total energy: -2280.853117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.853117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.105950 (E_RNA) where: Base-Base interactions energy: -1536.295 where: short stacking energy: -686.624 Base-Backbone interact. energy: -4.003 local terms energy: -744.807458 where: bonds (distance) C4'-P energy: -146.031 bonds (distance) P-C4' energy: -127.578 flat angles C4'-P-C4' energy: -158.064 flat angles P-C4'-P energy: -98.160 tors. eta vs tors. theta energy: -214.975 Dist. restrs. and SS energy: 4.253 (S_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: 158 Temperature: 1.000000 Total energy: -2167.574806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.574806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.842901 (E_RNA) where: Base-Base interactions energy: -1459.396 where: short stacking energy: -651.891 Base-Backbone interact. energy: -0.447 local terms energy: -709.999267 where: bonds (distance) C4'-P energy: -132.832 bonds (distance) P-C4' energy: -130.162 flat angles C4'-P-C4' energy: -139.751 flat angles P-C4'-P energy: -93.521 tors. eta vs tors. theta energy: -213.732 Dist. restrs. and SS energy: 2.268 (S_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: 158 Temperature: 1.050000 Total energy: -2002.860847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.860847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.009666 (E_RNA) where: Base-Base interactions energy: -1363.497 where: short stacking energy: -608.692 Base-Backbone interact. energy: -2.117 local terms energy: -643.395403 where: bonds (distance) C4'-P energy: -118.705 bonds (distance) P-C4' energy: -125.909 flat angles C4'-P-C4' energy: -140.846 flat angles P-C4'-P energy: -81.149 tors. eta vs tors. theta energy: -176.786 Dist. restrs. and SS energy: 6.149 (S_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: 158 Temperature: 1.100000 Total energy: -1974.894472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.894472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.733575 (E_RNA) where: Base-Base interactions energy: -1327.838 where: short stacking energy: -571.410 Base-Backbone interact. energy: -1.078 local terms energy: -652.817645 where: bonds (distance) C4'-P energy: -116.556 bonds (distance) P-C4' energy: -129.010 flat angles C4'-P-C4' energy: -148.297 flat angles P-C4'-P energy: -91.643 tors. eta vs tors. theta energy: -167.312 Dist. restrs. and SS energy: 6.839 (S_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: 158 Temperature: 1.150000 Total energy: -1628.340035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.340035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.675209 (E_RNA) where: Base-Base interactions energy: -1089.538 where: short stacking energy: -483.878 Base-Backbone interact. energy: -4.559 local terms energy: -538.578289 where: bonds (distance) C4'-P energy: -100.127 bonds (distance) P-C4' energy: -121.605 flat angles C4'-P-C4' energy: -110.780 flat angles P-C4'-P energy: -89.051 tors. eta vs tors. theta energy: -117.015 Dist. restrs. and SS energy: 4.335 (S_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: 158 Temperature: 1.200000 Total energy: -1616.761944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.761944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.105432 (E_RNA) where: Base-Base interactions energy: -1080.806 where: short stacking energy: -481.689 Base-Backbone interact. energy: -3.160 local terms energy: -536.139251 where: bonds (distance) C4'-P energy: -103.162 bonds (distance) P-C4' energy: -110.286 flat angles C4'-P-C4' energy: -128.287 flat angles P-C4'-P energy: -84.186 tors. eta vs tors. theta energy: -110.218 Dist. restrs. and SS energy: 3.343 (S_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: 158 Temperature: 1.250000 Total energy: -1456.743844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.743844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.695030 (E_RNA) where: Base-Base interactions energy: -942.723 where: short stacking energy: -404.938 Base-Backbone interact. energy: 6.256 local terms energy: -522.227869 where: bonds (distance) C4'-P energy: -114.291 bonds (distance) P-C4' energy: -129.196 flat angles C4'-P-C4' energy: -116.443 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -105.116 Dist. restrs. and SS energy: 1.951 (S_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: -1419.407229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.407229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.476581 (E_RNA) where: Base-Base interactions energy: -887.692 where: short stacking energy: -388.012 Base-Backbone interact. energy: 3.924 local terms energy: -542.708329 where: bonds (distance) C4'-P energy: -101.134 bonds (distance) P-C4' energy: -116.850 flat angles C4'-P-C4' energy: -139.891 flat angles P-C4'-P energy: -83.747 tors. eta vs tors. theta energy: -101.086 Dist. restrs. and SS energy: 7.069 (S_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: 158 Temperature: 1.350000 Total energy: -1196.293663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.293663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.790332 (E_RNA) where: Base-Base interactions energy: -777.929 where: short stacking energy: -341.708 Base-Backbone interact. energy: 3.013 local terms energy: -450.873929 where: bonds (distance) C4'-P energy: -110.434 bonds (distance) P-C4' energy: -107.346 flat angles C4'-P-C4' energy: -105.181 flat angles P-C4'-P energy: -71.666 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 29.497 (S_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: 159 Temperature: 0.900000 Total energy: -2467.649449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.649449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.516408 (E_RNA) where: Base-Base interactions energy: -1710.857 where: short stacking energy: -696.730 Base-Backbone interact. energy: -4.801 local terms energy: -760.858679 where: bonds (distance) C4'-P energy: -131.757 bonds (distance) P-C4' energy: -141.499 flat angles C4'-P-C4' energy: -152.445 flat angles P-C4'-P energy: -112.195 tors. eta vs tors. theta energy: -222.961 Dist. restrs. and SS energy: 8.867 (S_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: 159 Temperature: 0.950000 Total energy: -2329.078836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.078836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.179019 (E_RNA) where: Base-Base interactions energy: -1567.014 where: short stacking energy: -684.615 Base-Backbone interact. energy: -3.722 local terms energy: -763.442686 where: bonds (distance) C4'-P energy: -148.633 bonds (distance) P-C4' energy: -138.998 flat angles C4'-P-C4' energy: -148.377 flat angles P-C4'-P energy: -111.101 tors. eta vs tors. theta energy: -216.333 Dist. restrs. and SS energy: 5.100 (S_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: 159 Temperature: 1.000000 Total energy: -2123.374501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.374501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.018251 (E_RNA) where: Base-Base interactions energy: -1421.059 where: short stacking energy: -594.755 Base-Backbone interact. energy: 0.191 local terms energy: -705.150945 where: bonds (distance) C4'-P energy: -137.066 bonds (distance) P-C4' energy: -136.854 flat angles C4'-P-C4' energy: -144.773 flat angles P-C4'-P energy: -95.400 tors. eta vs tors. theta energy: -191.058 Dist. restrs. and SS energy: 2.644 (S_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: 159 Temperature: 1.050000 Total energy: -2019.115935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.115935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.273681 (E_RNA) where: Base-Base interactions energy: -1361.611 where: short stacking energy: -567.918 Base-Backbone interact. energy: -5.369 local terms energy: -658.293936 where: bonds (distance) C4'-P energy: -118.622 bonds (distance) P-C4' energy: -123.840 flat angles C4'-P-C4' energy: -149.256 flat angles P-C4'-P energy: -94.572 tors. eta vs tors. theta energy: -172.005 Dist. restrs. and SS energy: 6.158 (S_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: 159 Temperature: 1.100000 Total energy: -2007.571540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.571540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.347912 (E_RNA) where: Base-Base interactions energy: -1364.950 where: short stacking energy: -570.602 Base-Backbone interact. energy: 0.259 local terms energy: -648.656536 where: bonds (distance) C4'-P energy: -140.664 bonds (distance) P-C4' energy: -122.345 flat angles C4'-P-C4' energy: -138.704 flat angles P-C4'-P energy: -81.620 tors. eta vs tors. theta energy: -165.324 Dist. restrs. and SS energy: 5.776 (S_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: 159 Temperature: 1.150000 Total energy: -1638.835194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.835194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.596764 (E_RNA) where: Base-Base interactions energy: -1071.927 where: short stacking energy: -473.985 Base-Backbone interact. energy: -1.604 local terms energy: -571.065789 where: bonds (distance) C4'-P energy: -122.456 bonds (distance) P-C4' energy: -129.498 flat angles C4'-P-C4' energy: -105.198 flat angles P-C4'-P energy: -89.736 tors. eta vs tors. theta energy: -124.178 Dist. restrs. and SS energy: 5.762 (S_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: 159 Temperature: 1.200000 Total energy: -1622.977203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.977203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.096889 (E_RNA) where: Base-Base interactions energy: -1066.435 where: short stacking energy: -458.290 Base-Backbone interact. energy: -0.066 local terms energy: -561.596167 where: bonds (distance) C4'-P energy: -104.473 bonds (distance) P-C4' energy: -132.384 flat angles C4'-P-C4' energy: -122.743 flat angles P-C4'-P energy: -85.919 tors. eta vs tors. theta energy: -116.078 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1446.144411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.144411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.640765 (E_RNA) where: Base-Base interactions energy: -940.408 where: short stacking energy: -389.814 Base-Backbone interact. energy: -2.408 local terms energy: -504.824742 where: bonds (distance) C4'-P energy: -116.512 bonds (distance) P-C4' energy: -113.600 flat angles C4'-P-C4' energy: -108.502 flat angles P-C4'-P energy: -69.742 tors. eta vs tors. theta energy: -96.470 Dist. restrs. and SS energy: 1.496 (S_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: -1412.643855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.643855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.351813 (E_RNA) where: Base-Base interactions energy: -911.514 where: short stacking energy: -397.460 Base-Backbone interact. energy: 0.318 local terms energy: -509.155666 where: bonds (distance) C4'-P energy: -95.821 bonds (distance) P-C4' energy: -110.664 flat angles C4'-P-C4' energy: -122.425 flat angles P-C4'-P energy: -77.350 tors. eta vs tors. theta energy: -102.896 Dist. restrs. and SS energy: 7.708 (S_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: 159 Temperature: 1.350000 Total energy: -1229.697297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.697297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.826109 (E_RNA) where: Base-Base interactions energy: -771.910 where: short stacking energy: -309.383 Base-Backbone interact. energy: -4.038 local terms energy: -473.877888 where: bonds (distance) C4'-P energy: -118.382 bonds (distance) P-C4' energy: -114.930 flat angles C4'-P-C4' energy: -97.671 flat angles P-C4'-P energy: -77.989 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 20.129 (S_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: 160 Temperature: 0.900000 Total energy: -2418.382777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.382777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.965657 (E_RNA) where: Base-Base interactions energy: -1675.226 where: short stacking energy: -710.774 Base-Backbone interact. energy: -1.021 local terms energy: -750.718705 where: bonds (distance) C4'-P energy: -142.753 bonds (distance) P-C4' energy: -130.169 flat angles C4'-P-C4' energy: -154.374 flat angles P-C4'-P energy: -107.790 tors. eta vs tors. theta energy: -215.633 Dist. restrs. and SS energy: 8.583 (S_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: 160 Temperature: 0.950000 Total energy: -2297.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.460777 (E_RNA) where: Base-Base interactions energy: -1569.323 where: short stacking energy: -707.917 Base-Backbone interact. energy: -2.374 local terms energy: -730.763473 where: bonds (distance) C4'-P energy: -121.201 bonds (distance) P-C4' energy: -124.802 flat angles C4'-P-C4' energy: -164.259 flat angles P-C4'-P energy: -98.350 tors. eta vs tors. theta energy: -222.152 Dist. restrs. and SS energy: 4.908 (S_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: 160 Temperature: 1.000000 Total energy: -2181.183516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.183516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.059452 (E_RNA) where: Base-Base interactions energy: -1443.411 where: short stacking energy: -631.772 Base-Backbone interact. energy: -0.122 local terms energy: -739.525912 where: bonds (distance) C4'-P energy: -145.896 bonds (distance) P-C4' energy: -134.225 flat angles C4'-P-C4' energy: -162.865 flat angles P-C4'-P energy: -96.508 tors. eta vs tors. theta energy: -200.032 Dist. restrs. and SS energy: 1.876 (S_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: 160 Temperature: 1.050000 Total energy: -2007.221671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.221671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.690617 (E_RNA) where: Base-Base interactions energy: -1348.952 where: short stacking energy: -575.809 Base-Backbone interact. energy: -1.640 local terms energy: -663.097783 where: bonds (distance) C4'-P energy: -132.556 bonds (distance) P-C4' energy: -125.922 flat angles C4'-P-C4' energy: -133.623 flat angles P-C4'-P energy: -92.373 tors. eta vs tors. theta energy: -178.623 Dist. restrs. and SS energy: 6.469 (S_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: 160 Temperature: 1.100000 Total energy: -2028.867630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.867630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.735616 (E_RNA) where: Base-Base interactions energy: -1369.391 where: short stacking energy: -602.740 Base-Backbone interact. energy: -2.603 local terms energy: -662.741269 where: bonds (distance) C4'-P energy: -134.206 bonds (distance) P-C4' energy: -116.018 flat angles C4'-P-C4' energy: -155.183 flat angles P-C4'-P energy: -75.572 tors. eta vs tors. theta energy: -181.763 Dist. restrs. and SS energy: 5.868 (S_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: 160 Temperature: 1.150000 Total energy: -1662.049808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.049808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.591314 (E_RNA) where: Base-Base interactions energy: -1094.012 where: short stacking energy: -462.134 Base-Backbone interact. energy: -2.054 local terms energy: -570.525632 where: bonds (distance) C4'-P energy: -122.215 bonds (distance) P-C4' energy: -114.802 flat angles C4'-P-C4' energy: -129.025 flat angles P-C4'-P energy: -84.475 tors. eta vs tors. theta energy: -120.007 Dist. restrs. and SS energy: 4.542 (S_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: 160 Temperature: 1.200000 Total energy: -1559.001053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.001053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.568789 (E_RNA) where: Base-Base interactions energy: -996.231 where: short stacking energy: -442.192 Base-Backbone interact. energy: -0.209 local terms energy: -567.128541 where: bonds (distance) C4'-P energy: -109.702 bonds (distance) P-C4' energy: -114.745 flat angles C4'-P-C4' energy: -131.378 flat angles P-C4'-P energy: -94.294 tors. eta vs tors. theta energy: -117.010 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1512.449371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.449371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.174897 (E_RNA) where: Base-Base interactions energy: -983.020 where: short stacking energy: -432.207 Base-Backbone interact. energy: -0.380 local terms energy: -534.774027 where: bonds (distance) C4'-P energy: -100.477 bonds (distance) P-C4' energy: -108.013 flat angles C4'-P-C4' energy: -133.793 flat angles P-C4'-P energy: -84.896 tors. eta vs tors. theta energy: -107.595 Dist. restrs. and SS energy: 5.726 (S_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: -1347.367753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.367753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.672151 (E_RNA) where: Base-Base interactions energy: -868.029 where: short stacking energy: -358.378 Base-Backbone interact. energy: 2.017 local terms energy: -488.659569 where: bonds (distance) C4'-P energy: -117.200 bonds (distance) P-C4' energy: -119.515 flat angles C4'-P-C4' energy: -111.477 flat angles P-C4'-P energy: -61.714 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: 7.304 (S_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: 160 Temperature: 1.350000 Total energy: -1208.701326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.701326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.265084 (E_RNA) where: Base-Base interactions energy: -742.681 where: short stacking energy: -313.161 Base-Backbone interact. energy: 2.853 local terms energy: -481.437129 where: bonds (distance) C4'-P energy: -116.593 bonds (distance) P-C4' energy: -124.972 flat angles C4'-P-C4' energy: -97.520 flat angles P-C4'-P energy: -74.775 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 12.564 (S_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: 161 Temperature: 0.900000 Total energy: -2442.501336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.501336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.251301 (E_RNA) where: Base-Base interactions energy: -1674.939 where: short stacking energy: -701.801 Base-Backbone interact. energy: -3.164 local terms energy: -773.148141 where: bonds (distance) C4'-P energy: -141.546 bonds (distance) P-C4' energy: -143.908 flat angles C4'-P-C4' energy: -161.075 flat angles P-C4'-P energy: -113.327 tors. eta vs tors. theta energy: -213.292 Dist. restrs. and SS energy: 8.750 (S_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: 161 Temperature: 0.950000 Total energy: -2264.259414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.308160 (E_RNA) where: Base-Base interactions energy: -1524.809 where: short stacking energy: -665.836 Base-Backbone interact. energy: -2.401 local terms energy: -741.097637 where: bonds (distance) C4'-P energy: -141.026 bonds (distance) P-C4' energy: -139.160 flat angles C4'-P-C4' energy: -156.377 flat angles P-C4'-P energy: -97.485 tors. eta vs tors. theta energy: -207.049 Dist. restrs. and SS energy: 4.049 (S_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: 161 Temperature: 1.000000 Total energy: -2164.771516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.771516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.943657 (E_RNA) where: Base-Base interactions energy: -1471.882 where: short stacking energy: -657.783 Base-Backbone interact. energy: 2.376 local terms energy: -696.437447 where: bonds (distance) C4'-P energy: -122.017 bonds (distance) P-C4' energy: -124.414 flat angles C4'-P-C4' energy: -150.890 flat angles P-C4'-P energy: -104.741 tors. eta vs tors. theta energy: -194.375 Dist. restrs. and SS energy: 1.172 (S_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: -2088.064306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.064306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.368832 (E_RNA) where: Base-Base interactions energy: -1434.091 where: short stacking energy: -587.246 Base-Backbone interact. energy: -3.584 local terms energy: -655.694749 where: bonds (distance) C4'-P energy: -133.364 bonds (distance) P-C4' energy: -118.796 flat angles C4'-P-C4' energy: -139.691 flat angles P-C4'-P energy: -96.038 tors. eta vs tors. theta energy: -167.806 Dist. restrs. and SS energy: 5.305 (S_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: 161 Temperature: 1.100000 Total energy: -1940.582301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.582301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.660285 (E_RNA) where: Base-Base interactions energy: -1302.023 where: short stacking energy: -553.188 Base-Backbone interact. energy: -2.790 local terms energy: -641.846941 where: bonds (distance) C4'-P energy: -117.070 bonds (distance) P-C4' energy: -144.217 flat angles C4'-P-C4' energy: -138.058 flat angles P-C4'-P energy: -84.384 tors. eta vs tors. theta energy: -158.118 Dist. restrs. and SS energy: 6.078 (S_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: 161 Temperature: 1.150000 Total energy: -1655.238563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.238563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.754623 (E_RNA) where: Base-Base interactions energy: -1091.944 where: short stacking energy: -477.850 Base-Backbone interact. energy: 4.532 local terms energy: -570.343458 where: bonds (distance) C4'-P energy: -112.153 bonds (distance) P-C4' energy: -118.733 flat angles C4'-P-C4' energy: -138.941 flat angles P-C4'-P energy: -86.070 tors. eta vs tors. theta energy: -114.446 Dist. restrs. and SS energy: 2.516 (S_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: 161 Temperature: 1.200000 Total energy: -1592.329480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.329480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.854621 (E_RNA) where: Base-Base interactions energy: -1026.970 where: short stacking energy: -460.134 Base-Backbone interact. energy: -3.726 local terms energy: -564.157961 where: bonds (distance) C4'-P energy: -117.789 bonds (distance) P-C4' energy: -115.746 flat angles C4'-P-C4' energy: -131.858 flat angles P-C4'-P energy: -80.649 tors. eta vs tors. theta energy: -118.116 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1479.563601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.563601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.315421 (E_RNA) where: Base-Base interactions energy: -939.177 where: short stacking energy: -405.851 Base-Backbone interact. energy: 6.944 local terms energy: -553.082005 where: bonds (distance) C4'-P energy: -120.242 bonds (distance) P-C4' energy: -138.574 flat angles C4'-P-C4' energy: -125.590 flat angles P-C4'-P energy: -72.155 tors. eta vs tors. theta energy: -96.521 Dist. restrs. and SS energy: 5.752 (S_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: -1378.207994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.207994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.843218 (E_RNA) where: Base-Base interactions energy: -886.314 where: short stacking energy: -376.243 Base-Backbone interact. energy: -3.248 local terms energy: -495.281698 where: bonds (distance) C4'-P energy: -118.823 bonds (distance) P-C4' energy: -93.655 flat angles C4'-P-C4' energy: -118.057 flat angles P-C4'-P energy: -77.631 tors. eta vs tors. theta energy: -87.116 Dist. restrs. and SS energy: 6.635 (S_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: 161 Temperature: 1.350000 Total energy: -1153.941575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.941575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.821844 (E_RNA) where: Base-Base interactions energy: -721.624 where: short stacking energy: -309.370 Base-Backbone interact. energy: -1.551 local terms energy: -449.646894 where: bonds (distance) C4'-P energy: -119.757 bonds (distance) P-C4' energy: -123.809 flat angles C4'-P-C4' energy: -76.978 flat angles P-C4'-P energy: -64.844 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 18.880 (S_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: 162 Temperature: 0.900000 Total energy: -2404.718875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.718875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.106701 (E_RNA) where: Base-Base interactions energy: -1647.496 where: short stacking energy: -694.444 Base-Backbone interact. energy: -0.463 local terms energy: -765.148292 where: bonds (distance) C4'-P energy: -132.774 bonds (distance) P-C4' energy: -148.048 flat angles C4'-P-C4' energy: -154.636 flat angles P-C4'-P energy: -115.112 tors. eta vs tors. theta energy: -214.578 Dist. restrs. and SS energy: 8.388 (S_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: 162 Temperature: 0.950000 Total energy: -2275.135011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.135011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.575206 (E_RNA) where: Base-Base interactions energy: -1514.651 where: short stacking energy: -657.232 Base-Backbone interact. energy: -2.266 local terms energy: -762.658094 where: bonds (distance) C4'-P energy: -147.084 bonds (distance) P-C4' energy: -138.675 flat angles C4'-P-C4' energy: -163.616 flat angles P-C4'-P energy: -100.365 tors. eta vs tors. theta energy: -212.918 Dist. restrs. and SS energy: 4.440 (S_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: 162 Temperature: 1.000000 Total energy: -2131.819902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.819902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.421330 (E_RNA) where: Base-Base interactions energy: -1455.035 where: short stacking energy: -625.164 Base-Backbone interact. energy: -0.867 local terms energy: -680.519583 where: bonds (distance) C4'-P energy: -120.318 bonds (distance) P-C4' energy: -130.603 flat angles C4'-P-C4' energy: -156.083 flat angles P-C4'-P energy: -87.411 tors. eta vs tors. theta energy: -186.104 Dist. restrs. and SS energy: 4.601 (S_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: 162 Temperature: 1.050000 Total energy: -2060.409306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.409306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.681181 (E_RNA) where: Base-Base interactions energy: -1404.912 where: short stacking energy: -566.622 Base-Backbone interact. energy: 0.660 local terms energy: -661.428799 where: bonds (distance) C4'-P energy: -126.339 bonds (distance) P-C4' energy: -124.732 flat angles C4'-P-C4' energy: -144.296 flat angles P-C4'-P energy: -90.499 tors. eta vs tors. theta energy: -175.563 Dist. restrs. and SS energy: 5.272 (S_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: 162 Temperature: 1.100000 Total energy: -1958.347474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.347474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.850766 (E_RNA) where: Base-Base interactions energy: -1335.297 where: short stacking energy: -567.460 Base-Backbone interact. energy: -1.502 local terms energy: -627.052096 where: bonds (distance) C4'-P energy: -112.775 bonds (distance) P-C4' energy: -133.127 flat angles C4'-P-C4' energy: -138.506 flat angles P-C4'-P energy: -89.492 tors. eta vs tors. theta energy: -153.152 Dist. restrs. and SS energy: 5.503 (S_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: 162 Temperature: 1.150000 Total energy: -1664.547343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.413353 (E_RNA) where: Base-Base interactions energy: -1091.219 where: short stacking energy: -478.914 Base-Backbone interact. energy: -2.131 local terms energy: -574.063186 where: bonds (distance) C4'-P energy: -105.056 bonds (distance) P-C4' energy: -107.393 flat angles C4'-P-C4' energy: -148.111 flat angles P-C4'-P energy: -78.610 tors. eta vs tors. theta energy: -134.893 Dist. restrs. and SS energy: 2.866 (S_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: 162 Temperature: 1.200000 Total energy: -1549.312939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.312939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.113553 (E_RNA) where: Base-Base interactions energy: -1001.805 where: short stacking energy: -458.109 Base-Backbone interact. energy: 0.925 local terms energy: -551.233679 where: bonds (distance) C4'-P energy: -105.801 bonds (distance) P-C4' energy: -125.554 flat angles C4'-P-C4' energy: -131.196 flat angles P-C4'-P energy: -79.937 tors. eta vs tors. theta energy: -108.746 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1467.659975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.659975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.733283 (E_RNA) where: Base-Base interactions energy: -935.070 where: short stacking energy: -398.542 Base-Backbone interact. energy: 3.504 local terms energy: -543.167239 where: bonds (distance) C4'-P energy: -120.151 bonds (distance) P-C4' energy: -119.717 flat angles C4'-P-C4' energy: -118.647 flat angles P-C4'-P energy: -87.147 tors. eta vs tors. theta energy: -97.505 Dist. restrs. and SS energy: 7.073 (S_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: -1381.946848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.946848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.950586 (E_RNA) where: Base-Base interactions energy: -866.059 where: short stacking energy: -367.063 Base-Backbone interact. energy: -3.746 local terms energy: -515.145618 where: bonds (distance) C4'-P energy: -110.672 bonds (distance) P-C4' energy: -119.455 flat angles C4'-P-C4' energy: -103.307 flat angles P-C4'-P energy: -87.904 tors. eta vs tors. theta energy: -93.808 Dist. restrs. and SS energy: 3.004 (S_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: 162 Temperature: 1.350000 Total energy: -1201.628135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.628135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.836609 (E_RNA) where: Base-Base interactions energy: -777.929 where: short stacking energy: -312.695 Base-Backbone interact. energy: -3.968 local terms energy: -437.939566 where: bonds (distance) C4'-P energy: -122.925 bonds (distance) P-C4' energy: -94.974 flat angles C4'-P-C4' energy: -109.466 flat angles P-C4'-P energy: -61.942 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 18.208 (S_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: 163 Temperature: 0.900000 Total energy: -2386.086082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.086082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.462428 (E_RNA) where: Base-Base interactions energy: -1623.115 where: short stacking energy: -670.105 Base-Backbone interact. energy: 0.061 local terms energy: -772.408435 where: bonds (distance) C4'-P energy: -145.419 bonds (distance) P-C4' energy: -147.956 flat angles C4'-P-C4' energy: -154.702 flat angles P-C4'-P energy: -114.409 tors. eta vs tors. theta energy: -209.922 Dist. restrs. and SS energy: 9.376 (S_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: 163 Temperature: 0.950000 Total energy: -2302.885373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.885373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.150120 (E_RNA) where: Base-Base interactions energy: -1549.383 where: short stacking energy: -690.176 Base-Backbone interact. energy: 0.414 local terms energy: -758.181001 where: bonds (distance) C4'-P energy: -138.063 bonds (distance) P-C4' energy: -138.449 flat angles C4'-P-C4' energy: -160.644 flat angles P-C4'-P energy: -103.630 tors. eta vs tors. theta energy: -217.394 Dist. restrs. and SS energy: 4.265 (S_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: 163 Temperature: 1.000000 Total energy: -2127.723195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.723195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.296537 (E_RNA) where: Base-Base interactions energy: -1418.068 where: short stacking energy: -631.997 Base-Backbone interact. energy: -1.869 local terms energy: -713.360300 where: bonds (distance) C4'-P energy: -135.562 bonds (distance) P-C4' energy: -136.873 flat angles C4'-P-C4' energy: -143.723 flat angles P-C4'-P energy: -95.205 tors. eta vs tors. theta energy: -201.998 Dist. restrs. and SS energy: 5.573 (S_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: 163 Temperature: 1.050000 Total energy: -2051.188543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.188543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.064281 (E_RNA) where: Base-Base interactions energy: -1399.094 where: short stacking energy: -593.960 Base-Backbone interact. energy: -4.590 local terms energy: -654.380825 where: bonds (distance) C4'-P energy: -119.017 bonds (distance) P-C4' energy: -124.692 flat angles C4'-P-C4' energy: -127.511 flat angles P-C4'-P energy: -100.141 tors. eta vs tors. theta energy: -183.020 Dist. restrs. and SS energy: 6.876 (S_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: 163 Temperature: 1.100000 Total energy: -1944.408404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.408404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.356060 (E_RNA) where: Base-Base interactions energy: -1339.204 where: short stacking energy: -579.526 Base-Backbone interact. energy: -3.547 local terms energy: -608.604982 where: bonds (distance) C4'-P energy: -120.169 bonds (distance) P-C4' energy: -122.826 flat angles C4'-P-C4' energy: -124.321 flat angles P-C4'-P energy: -91.620 tors. eta vs tors. theta energy: -149.669 Dist. restrs. and SS energy: 6.948 (S_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: 163 Temperature: 1.150000 Total energy: -1665.386593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.386593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.902001 (E_RNA) where: Base-Base interactions energy: -1131.689 where: short stacking energy: -499.675 Base-Backbone interact. energy: 3.698 local terms energy: -539.911056 where: bonds (distance) C4'-P energy: -106.151 bonds (distance) P-C4' energy: -106.871 flat angles C4'-P-C4' energy: -123.112 flat angles P-C4'-P energy: -71.996 tors. eta vs tors. theta energy: -131.780 Dist. restrs. and SS energy: 2.515 (S_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: 163 Temperature: 1.200000 Total energy: -1579.980456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.980456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.007015 (E_RNA) where: Base-Base interactions energy: -1032.326 where: short stacking energy: -452.223 Base-Backbone interact. energy: -3.269 local terms energy: -546.412356 where: bonds (distance) C4'-P energy: -111.473 bonds (distance) P-C4' energy: -106.964 flat angles C4'-P-C4' energy: -138.520 flat angles P-C4'-P energy: -79.389 tors. eta vs tors. theta energy: -110.067 Dist. restrs. and SS energy: 2.027 (S_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: 163 Temperature: 1.250000 Total energy: -1442.695279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.695279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.410660 (E_RNA) where: Base-Base interactions energy: -926.285 where: short stacking energy: -412.246 Base-Backbone interact. energy: -3.331 local terms energy: -523.794337 where: bonds (distance) C4'-P energy: -107.737 bonds (distance) P-C4' energy: -120.291 flat angles C4'-P-C4' energy: -137.132 flat angles P-C4'-P energy: -62.511 tors. eta vs tors. theta energy: -96.123 Dist. restrs. and SS energy: 10.715 (S_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: 163 Temperature: 1.300000 Total energy: -1449.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.535589 (E_RNA) where: Base-Base interactions energy: -941.617 where: short stacking energy: -412.852 Base-Backbone interact. energy: 2.342 local terms energy: -515.259988 where: bonds (distance) C4'-P energy: -118.398 bonds (distance) P-C4' energy: -104.431 flat angles C4'-P-C4' energy: -117.336 flat angles P-C4'-P energy: -80.965 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: 4.744 (S_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: 163 Temperature: 1.350000 Total energy: -1207.493484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.493484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.341278 (E_RNA) where: Base-Base interactions energy: -778.177 where: short stacking energy: -335.260 Base-Backbone interact. energy: -0.147 local terms energy: -449.016602 where: bonds (distance) C4'-P energy: -95.979 bonds (distance) P-C4' energy: -108.130 flat angles C4'-P-C4' energy: -121.086 flat angles P-C4'-P energy: -63.114 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 19.848 (S_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: 164 Temperature: 0.900000 Total energy: -2420.500112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.500112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.362535 (E_RNA) where: Base-Base interactions energy: -1664.749 where: short stacking energy: -690.966 Base-Backbone interact. energy: -0.241 local terms energy: -763.371661 where: bonds (distance) C4'-P energy: -141.248 bonds (distance) P-C4' energy: -144.339 flat angles C4'-P-C4' energy: -158.187 flat angles P-C4'-P energy: -106.455 tors. eta vs tors. theta energy: -213.143 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2271.961783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.961783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.187129 (E_RNA) where: Base-Base interactions energy: -1544.726 where: short stacking energy: -670.657 Base-Backbone interact. energy: -1.354 local terms energy: -731.106765 where: bonds (distance) C4'-P energy: -138.329 bonds (distance) P-C4' energy: -142.099 flat angles C4'-P-C4' energy: -152.886 flat angles P-C4'-P energy: -93.934 tors. eta vs tors. theta energy: -203.857 Dist. restrs. and SS energy: 5.225 (S_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: 164 Temperature: 1.000000 Total energy: -2093.472804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.472804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.869081 (E_RNA) where: Base-Base interactions energy: -1415.262 where: short stacking energy: -630.287 Base-Backbone interact. energy: 0.810 local terms energy: -683.417093 where: bonds (distance) C4'-P energy: -131.624 bonds (distance) P-C4' energy: -121.567 flat angles C4'-P-C4' energy: -139.582 flat angles P-C4'-P energy: -102.037 tors. eta vs tors. theta energy: -188.609 Dist. restrs. and SS energy: 4.396 (S_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: -2060.113695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.113695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.039789 (E_RNA) where: Base-Base interactions energy: -1380.418 where: short stacking energy: -605.840 Base-Backbone interact. energy: -1.928 local terms energy: -684.693325 where: bonds (distance) C4'-P energy: -129.241 bonds (distance) P-C4' energy: -130.267 flat angles C4'-P-C4' energy: -151.339 flat angles P-C4'-P energy: -99.314 tors. eta vs tors. theta energy: -174.533 Dist. restrs. and SS energy: 6.926 (S_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: 164 Temperature: 1.100000 Total energy: -1910.497641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.497641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.842263 (E_RNA) where: Base-Base interactions energy: -1269.322 where: short stacking energy: -560.478 Base-Backbone interact. energy: -1.637 local terms energy: -648.883259 where: bonds (distance) C4'-P energy: -123.938 bonds (distance) P-C4' energy: -131.212 flat angles C4'-P-C4' energy: -152.589 flat angles P-C4'-P energy: -74.339 tors. eta vs tors. theta energy: -166.806 Dist. restrs. and SS energy: 9.345 (S_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: 164 Temperature: 1.150000 Total energy: -1658.371450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.371450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.553125 (E_RNA) where: Base-Base interactions energy: -1072.746 where: short stacking energy: -503.733 Base-Backbone interact. energy: -1.437 local terms energy: -587.370417 where: bonds (distance) C4'-P energy: -114.595 bonds (distance) P-C4' energy: -136.067 flat angles C4'-P-C4' energy: -140.191 flat angles P-C4'-P energy: -76.137 tors. eta vs tors. theta energy: -120.381 Dist. restrs. and SS energy: 3.182 (S_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: 164 Temperature: 1.200000 Total energy: -1545.056125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.056125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.459400 (E_RNA) where: Base-Base interactions energy: -997.860 where: short stacking energy: -424.887 Base-Backbone interact. energy: -2.728 local terms energy: -548.870525 where: bonds (distance) C4'-P energy: -136.357 bonds (distance) P-C4' energy: -124.015 flat angles C4'-P-C4' energy: -124.602 flat angles P-C4'-P energy: -69.739 tors. eta vs tors. theta energy: -94.157 Dist. restrs. and SS energy: 4.403 (S_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: 164 Temperature: 1.250000 Total energy: -1470.952433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.952433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.779305 (E_RNA) where: Base-Base interactions energy: -934.671 where: short stacking energy: -404.044 Base-Backbone interact. energy: 3.616 local terms energy: -546.724770 where: bonds (distance) C4'-P energy: -123.624 bonds (distance) P-C4' energy: -112.948 flat angles C4'-P-C4' energy: -139.260 flat angles P-C4'-P energy: -84.533 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: 6.827 (S_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: 164 Temperature: 1.300000 Total energy: -1394.479463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.479463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.216627 (E_RNA) where: Base-Base interactions energy: -890.799 where: short stacking energy: -377.862 Base-Backbone interact. energy: -2.215 local terms energy: -507.201966 where: bonds (distance) C4'-P energy: -107.926 bonds (distance) P-C4' energy: -120.518 flat angles C4'-P-C4' energy: -120.835 flat angles P-C4'-P energy: -73.048 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: 5.737 (S_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: 164 Temperature: 1.350000 Total energy: -1183.667453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.667453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.242405 (E_RNA) where: Base-Base interactions energy: -797.198 where: short stacking energy: -317.982 Base-Backbone interact. energy: 0.846 local terms energy: -397.890557 where: bonds (distance) C4'-P energy: -104.943 bonds (distance) P-C4' energy: -100.603 flat angles C4'-P-C4' energy: -86.483 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: 10.575 (S_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: 165 Temperature: 0.900000 Total energy: -2420.842653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.842653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.260621 (E_RNA) where: Base-Base interactions energy: -1672.377 where: short stacking energy: -718.696 Base-Backbone interact. energy: -3.190 local terms energy: -755.694338 where: bonds (distance) C4'-P energy: -133.889 bonds (distance) P-C4' energy: -131.396 flat angles C4'-P-C4' energy: -163.271 flat angles P-C4'-P energy: -104.926 tors. eta vs tors. theta energy: -222.212 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2290.667574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.667574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.003570 (E_RNA) where: Base-Base interactions energy: -1554.493 where: short stacking energy: -659.727 Base-Backbone interact. energy: -5.499 local terms energy: -735.011880 where: bonds (distance) C4'-P energy: -128.130 bonds (distance) P-C4' energy: -134.867 flat angles C4'-P-C4' energy: -156.266 flat angles P-C4'-P energy: -105.802 tors. eta vs tors. theta energy: -209.948 Dist. restrs. and SS energy: 4.336 (S_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: 165 Temperature: 1.000000 Total energy: -2135.090703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.090703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.504219 (E_RNA) where: Base-Base interactions energy: -1438.739 where: short stacking energy: -619.330 Base-Backbone interact. energy: -4.178 local terms energy: -695.586605 where: bonds (distance) C4'-P energy: -129.192 bonds (distance) P-C4' energy: -138.382 flat angles C4'-P-C4' energy: -147.050 flat angles P-C4'-P energy: -97.843 tors. eta vs tors. theta energy: -183.120 Dist. restrs. and SS energy: 3.414 (S_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: -2043.203971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.203971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.335804 (E_RNA) where: Base-Base interactions energy: -1361.968 where: short stacking energy: -563.287 Base-Backbone interact. energy: -6.431 local terms energy: -681.936967 where: bonds (distance) C4'-P energy: -134.975 bonds (distance) P-C4' energy: -132.868 flat angles C4'-P-C4' energy: -147.153 flat angles P-C4'-P energy: -97.139 tors. eta vs tors. theta energy: -169.802 Dist. restrs. and SS energy: 7.132 (S_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: 165 Temperature: 1.100000 Total energy: -1942.622253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.622253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.816232 (E_RNA) where: Base-Base interactions energy: -1346.139 where: short stacking energy: -564.387 Base-Backbone interact. energy: 1.602 local terms energy: -605.278930 where: bonds (distance) C4'-P energy: -110.866 bonds (distance) P-C4' energy: -124.256 flat angles C4'-P-C4' energy: -140.030 flat angles P-C4'-P energy: -74.800 tors. eta vs tors. theta energy: -155.327 Dist. restrs. and SS energy: 7.194 (S_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: 165 Temperature: 1.150000 Total energy: -1696.541763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.541763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.700037 (E_RNA) where: Base-Base interactions energy: -1125.105 where: short stacking energy: -467.529 Base-Backbone interact. energy: -1.563 local terms energy: -572.031735 where: bonds (distance) C4'-P energy: -106.789 bonds (distance) P-C4' energy: -132.690 flat angles C4'-P-C4' energy: -132.408 flat angles P-C4'-P energy: -79.428 tors. eta vs tors. theta energy: -120.716 Dist. restrs. and SS energy: 2.158 (S_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: 165 Temperature: 1.200000 Total energy: -1584.602356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.602356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.312386 (E_RNA) where: Base-Base interactions energy: -1019.787 where: short stacking energy: -432.240 Base-Backbone interact. energy: -1.160 local terms energy: -565.365828 where: bonds (distance) C4'-P energy: -112.126 bonds (distance) P-C4' energy: -124.123 flat angles C4'-P-C4' energy: -136.937 flat angles P-C4'-P energy: -77.954 tors. eta vs tors. theta energy: -114.226 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1447.935240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.935240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.508056 (E_RNA) where: Base-Base interactions energy: -944.196 where: short stacking energy: -399.333 Base-Backbone interact. energy: 1.560 local terms energy: -512.871770 where: bonds (distance) C4'-P energy: -121.094 bonds (distance) P-C4' energy: -125.014 flat angles C4'-P-C4' energy: -112.065 flat angles P-C4'-P energy: -63.917 tors. eta vs tors. theta energy: -90.781 Dist. restrs. and SS energy: 7.573 (S_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: -1422.642214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.642214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.482596 (E_RNA) where: Base-Base interactions energy: -931.376 where: short stacking energy: -402.174 Base-Backbone interact. energy: 1.084 local terms energy: -498.190567 where: bonds (distance) C4'-P energy: -101.365 bonds (distance) P-C4' energy: -117.475 flat angles C4'-P-C4' energy: -104.331 flat angles P-C4'-P energy: -84.429 tors. eta vs tors. theta energy: -90.590 Dist. restrs. and SS energy: 5.840 (S_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: 165 Temperature: 1.350000 Total energy: -1192.344945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.344945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.385281 (E_RNA) where: Base-Base interactions energy: -779.169 where: short stacking energy: -334.321 Base-Backbone interact. energy: 3.826 local terms energy: -433.042420 where: bonds (distance) C4'-P energy: -99.108 bonds (distance) P-C4' energy: -92.254 flat angles C4'-P-C4' energy: -103.568 flat angles P-C4'-P energy: -78.461 tors. eta vs tors. theta energy: -59.651 Dist. restrs. and SS energy: 16.040 (S_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: 166 Temperature: 0.900000 Total energy: -2429.657750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.657750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.013456 (E_RNA) where: Base-Base interactions energy: -1657.979 where: short stacking energy: -692.467 Base-Backbone interact. energy: -2.104 local terms energy: -778.930632 where: bonds (distance) C4'-P energy: -145.755 bonds (distance) P-C4' energy: -139.748 flat angles C4'-P-C4' energy: -155.759 flat angles P-C4'-P energy: -115.907 tors. eta vs tors. theta energy: -221.761 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2274.330655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.330655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.751172 (E_RNA) where: Base-Base interactions energy: -1531.700 where: short stacking energy: -666.447 Base-Backbone interact. energy: -5.999 local terms energy: -740.052300 where: bonds (distance) C4'-P energy: -128.565 bonds (distance) P-C4' energy: -134.728 flat angles C4'-P-C4' energy: -161.709 flat angles P-C4'-P energy: -102.991 tors. eta vs tors. theta energy: -212.058 Dist. restrs. and SS energy: 3.421 (S_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: 166 Temperature: 1.000000 Total energy: -2135.529123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.529123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.094472 (E_RNA) where: Base-Base interactions energy: -1411.647 where: short stacking energy: -592.774 Base-Backbone interact. energy: -3.897 local terms energy: -724.550054 where: bonds (distance) C4'-P energy: -134.234 bonds (distance) P-C4' energy: -145.644 flat angles C4'-P-C4' energy: -148.760 flat angles P-C4'-P energy: -105.312 tors. eta vs tors. theta energy: -190.600 Dist. restrs. and SS energy: 4.565 (S_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: 166 Temperature: 1.050000 Total energy: -2056.008665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.008665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.566198 (E_RNA) where: Base-Base interactions energy: -1403.753 where: short stacking energy: -575.921 Base-Backbone interact. energy: -3.335 local terms energy: -655.477770 where: bonds (distance) C4'-P energy: -121.545 bonds (distance) P-C4' energy: -131.259 flat angles C4'-P-C4' energy: -144.617 flat angles P-C4'-P energy: -97.283 tors. eta vs tors. theta energy: -160.774 Dist. restrs. and SS energy: 6.558 (S_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: 166 Temperature: 1.100000 Total energy: -1899.983116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.983116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.436059 (E_RNA) where: Base-Base interactions energy: -1257.008 where: short stacking energy: -538.117 Base-Backbone interact. energy: -2.115 local terms energy: -650.312628 where: bonds (distance) C4'-P energy: -134.800 bonds (distance) P-C4' energy: -132.457 flat angles C4'-P-C4' energy: -147.290 flat angles P-C4'-P energy: -72.776 tors. eta vs tors. theta energy: -162.990 Dist. restrs. and SS energy: 9.453 (S_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: 166 Temperature: 1.150000 Total energy: -1687.842102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.842102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.231658 (E_RNA) where: Base-Base interactions energy: -1130.744 where: short stacking energy: -490.100 Base-Backbone interact. energy: 1.999 local terms energy: -561.486256 where: bonds (distance) C4'-P energy: -121.872 bonds (distance) P-C4' energy: -111.211 flat angles C4'-P-C4' energy: -124.767 flat angles P-C4'-P energy: -82.528 tors. eta vs tors. theta energy: -121.109 Dist. restrs. and SS energy: 2.390 (S_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: 166 Temperature: 1.200000 Total energy: -1565.351568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.351568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.371658 (E_RNA) where: Base-Base interactions energy: -1018.009 where: short stacking energy: -457.817 Base-Backbone interact. energy: -3.601 local terms energy: -545.761608 where: bonds (distance) C4'-P energy: -108.688 bonds (distance) P-C4' energy: -115.854 flat angles C4'-P-C4' energy: -139.806 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -105.179 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1413.783665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.783665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.249709 (E_RNA) where: Base-Base interactions energy: -919.706 where: short stacking energy: -374.748 Base-Backbone interact. energy: 2.131 local terms energy: -502.674022 where: bonds (distance) C4'-P energy: -114.187 bonds (distance) P-C4' energy: -121.447 flat angles C4'-P-C4' energy: -115.636 flat angles P-C4'-P energy: -69.651 tors. eta vs tors. theta energy: -81.752 Dist. restrs. and SS energy: 6.466 (S_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: -1403.424228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.424228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.954423 (E_RNA) where: Base-Base interactions energy: -921.313 where: short stacking energy: -392.113 Base-Backbone interact. energy: 0.549 local terms energy: -486.190478 where: bonds (distance) C4'-P energy: -117.824 bonds (distance) P-C4' energy: -111.698 flat angles C4'-P-C4' energy: -101.726 flat angles P-C4'-P energy: -70.584 tors. eta vs tors. theta energy: -84.359 Dist. restrs. and SS energy: 3.530 (S_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: 166 Temperature: 1.350000 Total energy: -1186.408591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.408591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.838219 (E_RNA) where: Base-Base interactions energy: -779.452 where: short stacking energy: -338.712 Base-Backbone interact. energy: -3.664 local terms energy: -424.721814 where: bonds (distance) C4'-P energy: -96.643 bonds (distance) P-C4' energy: -114.959 flat angles C4'-P-C4' energy: -98.438 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 21.430 (S_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: 167 Temperature: 0.900000 Total energy: -2452.074205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.074205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.424071 (E_RNA) where: Base-Base interactions energy: -1689.030 where: short stacking energy: -698.575 Base-Backbone interact. energy: -3.941 local terms energy: -770.453081 where: bonds (distance) C4'-P energy: -144.733 bonds (distance) P-C4' energy: -141.466 flat angles C4'-P-C4' energy: -153.603 flat angles P-C4'-P energy: -113.298 tors. eta vs tors. theta energy: -217.352 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2282.726048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.726048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.036510 (E_RNA) where: Base-Base interactions energy: -1541.688 where: short stacking energy: -668.815 Base-Backbone interact. energy: -4.483 local terms energy: -740.865240 where: bonds (distance) C4'-P energy: -137.556 bonds (distance) P-C4' energy: -123.408 flat angles C4'-P-C4' energy: -155.923 flat angles P-C4'-P energy: -109.886 tors. eta vs tors. theta energy: -214.093 Dist. restrs. and SS energy: 4.310 (S_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: 167 Temperature: 1.000000 Total energy: -2155.893948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.893948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.327636 (E_RNA) where: Base-Base interactions energy: -1475.569 where: short stacking energy: -648.477 Base-Backbone interact. energy: 1.582 local terms energy: -685.340193 where: bonds (distance) C4'-P energy: -119.936 bonds (distance) P-C4' energy: -118.312 flat angles C4'-P-C4' energy: -154.886 flat angles P-C4'-P energy: -98.100 tors. eta vs tors. theta energy: -194.105 Dist. restrs. and SS energy: 3.434 (S_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: 167 Temperature: 1.050000 Total energy: -2069.580767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.580767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.233494 (E_RNA) where: Base-Base interactions energy: -1417.055 where: short stacking energy: -589.188 Base-Backbone interact. energy: -3.828 local terms energy: -655.349853 where: bonds (distance) C4'-P energy: -115.431 bonds (distance) P-C4' energy: -130.951 flat angles C4'-P-C4' energy: -136.882 flat angles P-C4'-P energy: -105.651 tors. eta vs tors. theta energy: -166.435 Dist. restrs. and SS energy: 6.653 (S_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: 167 Temperature: 1.100000 Total energy: -1880.079800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.079800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.646370 (E_RNA) where: Base-Base interactions energy: -1251.113 where: short stacking energy: -555.870 Base-Backbone interact. energy: -0.949 local terms energy: -636.584492 where: bonds (distance) C4'-P energy: -102.798 bonds (distance) P-C4' energy: -137.991 flat angles C4'-P-C4' energy: -141.470 flat angles P-C4'-P energy: -94.041 tors. eta vs tors. theta energy: -160.285 Dist. restrs. and SS energy: 8.567 (S_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: 167 Temperature: 1.150000 Total energy: -1707.685497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.685497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.572309 (E_RNA) where: Base-Base interactions energy: -1124.622 where: short stacking energy: -498.326 Base-Backbone interact. energy: -0.358 local terms energy: -585.592616 where: bonds (distance) C4'-P energy: -121.219 bonds (distance) P-C4' energy: -115.053 flat angles C4'-P-C4' energy: -129.666 flat angles P-C4'-P energy: -74.467 tors. eta vs tors. theta energy: -145.188 Dist. restrs. and SS energy: 2.887 (S_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: 167 Temperature: 1.200000 Total energy: -1571.602959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.602959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.351676 (E_RNA) where: Base-Base interactions energy: -1014.795 where: short stacking energy: -466.208 Base-Backbone interact. energy: -1.026 local terms energy: -558.530201 where: bonds (distance) C4'-P energy: -112.836 bonds (distance) P-C4' energy: -128.521 flat angles C4'-P-C4' energy: -127.757 flat angles P-C4'-P energy: -79.460 tors. eta vs tors. theta energy: -109.956 Dist. restrs. and SS energy: 2.749 (S_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: 167 Temperature: 1.250000 Total energy: -1494.739428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.739428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.171960 (E_RNA) where: Base-Base interactions energy: -975.817 where: short stacking energy: -441.330 Base-Backbone interact. energy: -2.453 local terms energy: -523.902215 where: bonds (distance) C4'-P energy: -121.054 bonds (distance) P-C4' energy: -112.445 flat angles C4'-P-C4' energy: -108.590 flat angles P-C4'-P energy: -83.220 tors. eta vs tors. theta energy: -98.593 Dist. restrs. and SS energy: 7.433 (S_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: 167 Temperature: 1.300000 Total energy: -1434.604580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.604580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.929179 (E_RNA) where: Base-Base interactions energy: -922.226 where: short stacking energy: -392.067 Base-Backbone interact. energy: -0.155 local terms energy: -517.547518 where: bonds (distance) C4'-P energy: -97.809 bonds (distance) P-C4' energy: -121.823 flat angles C4'-P-C4' energy: -123.337 flat angles P-C4'-P energy: -75.329 tors. eta vs tors. theta energy: -99.250 Dist. restrs. and SS energy: 5.325 (S_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: 167 Temperature: 1.350000 Total energy: -1219.391929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.391929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.157365 (E_RNA) where: Base-Base interactions energy: -783.131 where: short stacking energy: -348.917 Base-Backbone interact. energy: 0.020 local terms energy: -449.046566 where: bonds (distance) C4'-P energy: -93.858 bonds (distance) P-C4' energy: -116.432 flat angles C4'-P-C4' energy: -115.608 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 12.765 (S_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: 168 Temperature: 0.900000 Total energy: -2428.367149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.367149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.829725 (E_RNA) where: Base-Base interactions energy: -1672.671 where: short stacking energy: -698.809 Base-Backbone interact. energy: -2.573 local terms energy: -762.585914 where: bonds (distance) C4'-P energy: -146.268 bonds (distance) P-C4' energy: -119.818 flat angles C4'-P-C4' energy: -162.081 flat angles P-C4'-P energy: -112.142 tors. eta vs tors. theta energy: -222.277 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2325.750186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.750186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.963835 (E_RNA) where: Base-Base interactions energy: -1583.436 where: short stacking energy: -687.781 Base-Backbone interact. energy: 2.130 local terms energy: -748.657575 where: bonds (distance) C4'-P energy: -137.124 bonds (distance) P-C4' energy: -144.554 flat angles C4'-P-C4' energy: -152.000 flat angles P-C4'-P energy: -97.613 tors. eta vs tors. theta energy: -217.366 Dist. restrs. and SS energy: 4.214 (S_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: 168 Temperature: 1.000000 Total energy: -2141.569635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.569635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.679000 (E_RNA) where: Base-Base interactions energy: -1421.280 where: short stacking energy: -606.167 Base-Backbone interact. energy: -3.942 local terms energy: -718.456998 where: bonds (distance) C4'-P energy: -138.200 bonds (distance) P-C4' energy: -134.242 flat angles C4'-P-C4' energy: -150.758 flat angles P-C4'-P energy: -105.343 tors. eta vs tors. theta energy: -189.914 Dist. restrs. and SS energy: 2.109 (S_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: 168 Temperature: 1.050000 Total energy: -2016.504078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.504078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.580272 (E_RNA) where: Base-Base interactions energy: -1374.731 where: short stacking energy: -561.179 Base-Backbone interact. energy: -6.298 local terms energy: -644.551396 where: bonds (distance) C4'-P energy: -132.336 bonds (distance) P-C4' energy: -127.765 flat angles C4'-P-C4' energy: -144.496 flat angles P-C4'-P energy: -81.542 tors. eta vs tors. theta energy: -158.413 Dist. restrs. and SS energy: 9.076 (S_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: 168 Temperature: 1.100000 Total energy: -1868.438622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.438622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.557816 (E_RNA) where: Base-Base interactions energy: -1260.182 where: short stacking energy: -550.426 Base-Backbone interact. energy: -0.980 local terms energy: -617.396351 where: bonds (distance) C4'-P energy: -103.954 bonds (distance) P-C4' energy: -135.924 flat angles C4'-P-C4' energy: -150.397 flat angles P-C4'-P energy: -82.810 tors. eta vs tors. theta energy: -144.312 Dist. restrs. and SS energy: 10.119 (S_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: 168 Temperature: 1.150000 Total energy: -1728.740881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.740881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.671336 (E_RNA) where: Base-Base interactions energy: -1138.497 where: short stacking energy: -487.480 Base-Backbone interact. energy: 2.096 local terms energy: -596.269893 where: bonds (distance) C4'-P energy: -123.951 bonds (distance) P-C4' energy: -124.145 flat angles C4'-P-C4' energy: -132.202 flat angles P-C4'-P energy: -87.027 tors. eta vs tors. theta energy: -128.945 Dist. restrs. and SS energy: 3.930 (S_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: 168 Temperature: 1.200000 Total energy: -1563.375692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.375692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.741149 (E_RNA) where: Base-Base interactions energy: -1014.118 where: short stacking energy: -426.895 Base-Backbone interact. energy: 0.621 local terms energy: -552.243966 where: bonds (distance) C4'-P energy: -107.746 bonds (distance) P-C4' energy: -122.242 flat angles C4'-P-C4' energy: -125.754 flat angles P-C4'-P energy: -81.755 tors. eta vs tors. theta energy: -114.746 Dist. restrs. and SS energy: 2.365 (S_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: 168 Temperature: 1.250000 Total energy: -1487.433511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.433511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.817776 (E_RNA) where: Base-Base interactions energy: -937.950 where: short stacking energy: -417.761 Base-Backbone interact. energy: 0.727 local terms energy: -552.595278 where: bonds (distance) C4'-P energy: -125.777 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -142.371 flat angles P-C4'-P energy: -75.516 tors. eta vs tors. theta energy: -95.709 Dist. restrs. and SS energy: 2.384 (S_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: 168 Temperature: 1.300000 Total energy: -1463.903323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.903323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.833326 (E_RNA) where: Base-Base interactions energy: -958.188 where: short stacking energy: -418.320 Base-Backbone interact. energy: 0.694 local terms energy: -510.339401 where: bonds (distance) C4'-P energy: -113.255 bonds (distance) P-C4' energy: -104.933 flat angles C4'-P-C4' energy: -128.220 flat angles P-C4'-P energy: -57.311 tors. eta vs tors. theta energy: -106.621 Dist. restrs. and SS energy: 3.930 (S_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: 168 Temperature: 1.350000 Total energy: -1230.312199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.312199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.188985 (E_RNA) where: Base-Base interactions energy: -787.040 where: short stacking energy: -333.756 Base-Backbone interact. energy: 2.249 local terms energy: -464.397712 where: bonds (distance) C4'-P energy: -119.143 bonds (distance) P-C4' energy: -118.864 flat angles C4'-P-C4' energy: -102.430 flat angles P-C4'-P energy: -69.892 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 18.877 (S_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: 169 Temperature: 0.900000 Total energy: -2431.712443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.712443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.165253 (E_RNA) where: Base-Base interactions energy: -1689.040 where: short stacking energy: -711.438 Base-Backbone interact. energy: -4.410 local terms energy: -746.714939 where: bonds (distance) C4'-P energy: -132.132 bonds (distance) P-C4' energy: -135.484 flat angles C4'-P-C4' energy: -161.197 flat angles P-C4'-P energy: -101.310 tors. eta vs tors. theta energy: -216.592 Dist. restrs. and SS energy: 8.453 (S_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: -2318.291570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.291570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.646685 (E_RNA) where: Base-Base interactions energy: -1588.849 where: short stacking energy: -687.831 Base-Backbone interact. energy: -3.575 local terms energy: -729.222360 where: bonds (distance) C4'-P energy: -116.786 bonds (distance) P-C4' energy: -133.565 flat angles C4'-P-C4' energy: -160.013 flat angles P-C4'-P energy: -95.943 tors. eta vs tors. theta energy: -222.916 Dist. restrs. and SS energy: 3.355 (S_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: 169 Temperature: 1.000000 Total energy: -2161.189849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.189849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.289805 (E_RNA) where: Base-Base interactions energy: -1439.225 where: short stacking energy: -613.155 Base-Backbone interact. energy: 1.056 local terms energy: -725.121472 where: bonds (distance) C4'-P energy: -129.409 bonds (distance) P-C4' energy: -146.097 flat angles C4'-P-C4' energy: -155.339 flat angles P-C4'-P energy: -109.198 tors. eta vs tors. theta energy: -185.079 Dist. restrs. and SS energy: 2.100 (S_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: 169 Temperature: 1.050000 Total energy: -2025.058305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.058305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.064429 (E_RNA) where: Base-Base interactions energy: -1362.634 where: short stacking energy: -570.366 Base-Backbone interact. energy: 0.518 local terms energy: -668.948699 where: bonds (distance) C4'-P energy: -125.648 bonds (distance) P-C4' energy: -134.285 flat angles C4'-P-C4' energy: -145.177 flat angles P-C4'-P energy: -95.832 tors. eta vs tors. theta energy: -168.006 Dist. restrs. and SS energy: 6.006 (S_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: 169 Temperature: 1.100000 Total energy: -1851.362633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.362633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.579469 (E_RNA) where: Base-Base interactions energy: -1257.823 where: short stacking energy: -538.683 Base-Backbone interact. energy: 3.361 local terms energy: -603.117700 where: bonds (distance) C4'-P energy: -107.225 bonds (distance) P-C4' energy: -114.072 flat angles C4'-P-C4' energy: -142.033 flat angles P-C4'-P energy: -83.932 tors. eta vs tors. theta energy: -155.856 Dist. restrs. and SS energy: 6.217 (S_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: 169 Temperature: 1.150000 Total energy: -1737.803837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.803837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.827512 (E_RNA) where: Base-Base interactions energy: -1178.191 where: short stacking energy: -498.471 Base-Backbone interact. energy: 0.755 local terms energy: -562.392314 where: bonds (distance) C4'-P energy: -105.110 bonds (distance) P-C4' energy: -120.972 flat angles C4'-P-C4' energy: -125.622 flat angles P-C4'-P energy: -75.495 tors. eta vs tors. theta energy: -135.194 Dist. restrs. and SS energy: 2.024 (S_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: 169 Temperature: 1.200000 Total energy: -1557.201811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.201811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.540943 (E_RNA) where: Base-Base interactions energy: -980.601 where: short stacking energy: -432.399 Base-Backbone interact. energy: -0.765 local terms energy: -579.175120 where: bonds (distance) C4'-P energy: -116.802 bonds (distance) P-C4' energy: -130.223 flat angles C4'-P-C4' energy: -142.582 flat angles P-C4'-P energy: -82.051 tors. eta vs tors. theta energy: -107.517 Dist. restrs. and SS energy: 3.339 (S_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: 169 Temperature: 1.250000 Total energy: -1477.207607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.207607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.261308 (E_RNA) where: Base-Base interactions energy: -946.817 where: short stacking energy: -415.237 Base-Backbone interact. energy: 0.611 local terms energy: -538.054786 where: bonds (distance) C4'-P energy: -107.805 bonds (distance) P-C4' energy: -103.666 flat angles C4'-P-C4' energy: -131.280 flat angles P-C4'-P energy: -81.619 tors. eta vs tors. theta energy: -113.684 Dist. restrs. and SS energy: 7.054 (S_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: 169 Temperature: 1.300000 Total energy: -1419.852189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.852189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.575927 (E_RNA) where: Base-Base interactions energy: -943.976 where: short stacking energy: -391.347 Base-Backbone interact. energy: 0.551 local terms energy: -480.150442 where: bonds (distance) C4'-P energy: -105.008 bonds (distance) P-C4' energy: -109.820 flat angles C4'-P-C4' energy: -110.798 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -94.545 Dist. restrs. and SS energy: 3.724 (S_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: 169 Temperature: 1.350000 Total energy: -1120.906603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.906603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.102435 (E_RNA) where: Base-Base interactions energy: -726.033 where: short stacking energy: -333.597 Base-Backbone interact. energy: 4.539 local terms energy: -423.608701 where: bonds (distance) C4'-P energy: -107.942 bonds (distance) P-C4' energy: -96.101 flat angles C4'-P-C4' energy: -103.998 flat angles P-C4'-P energy: -64.922 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 24.196 (S_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: 170 Temperature: 0.900000 Total energy: -2449.771207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.771207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.023323 (E_RNA) where: Base-Base interactions energy: -1673.493 where: short stacking energy: -700.408 Base-Backbone interact. energy: -2.643 local terms energy: -781.887575 where: bonds (distance) C4'-P energy: -145.447 bonds (distance) P-C4' energy: -143.883 flat angles C4'-P-C4' energy: -166.037 flat angles P-C4'-P energy: -115.257 tors. eta vs tors. theta energy: -211.264 Dist. restrs. and SS energy: 8.252 (S_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: 170 Temperature: 0.950000 Total energy: -2300.919184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.919184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.709195 (E_RNA) where: Base-Base interactions energy: -1543.479 where: short stacking energy: -689.736 Base-Backbone interact. energy: -3.266 local terms energy: -757.964576 where: bonds (distance) C4'-P energy: -142.653 bonds (distance) P-C4' energy: -134.801 flat angles C4'-P-C4' energy: -160.264 flat angles P-C4'-P energy: -105.121 tors. eta vs tors. theta energy: -215.125 Dist. restrs. and SS energy: 3.790 (S_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: 170 Temperature: 1.000000 Total energy: -2107.397405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.397405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.533889 (E_RNA) where: Base-Base interactions energy: -1435.622 where: short stacking energy: -638.532 Base-Backbone interact. energy: -3.371 local terms energy: -670.540837 where: bonds (distance) C4'-P energy: -128.066 bonds (distance) P-C4' energy: -117.976 flat angles C4'-P-C4' energy: -156.326 flat angles P-C4'-P energy: -81.171 tors. eta vs tors. theta energy: -187.001 Dist. restrs. and SS energy: 2.136 (S_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: 170 Temperature: 1.050000 Total energy: -2047.701851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.701851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.248688 (E_RNA) where: Base-Base interactions energy: -1387.413 where: short stacking energy: -562.040 Base-Backbone interact. energy: -7.465 local terms energy: -661.370695 where: bonds (distance) C4'-P energy: -125.820 bonds (distance) P-C4' energy: -142.167 flat angles C4'-P-C4' energy: -140.119 flat angles P-C4'-P energy: -101.129 tors. eta vs tors. theta energy: -152.137 Dist. restrs. and SS energy: 8.547 (S_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: 170 Temperature: 1.100000 Total energy: -1904.515645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.515645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.119489 (E_RNA) where: Base-Base interactions energy: -1276.499 where: short stacking energy: -572.693 Base-Backbone interact. energy: -2.147 local terms energy: -636.472904 where: bonds (distance) C4'-P energy: -139.312 bonds (distance) P-C4' energy: -130.763 flat angles C4'-P-C4' energy: -119.790 flat angles P-C4'-P energy: -86.964 tors. eta vs tors. theta energy: -159.644 Dist. restrs. and SS energy: 10.604 (S_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: 170 Temperature: 1.150000 Total energy: -1709.404787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.404787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.966972 (E_RNA) where: Base-Base interactions energy: -1167.667 where: short stacking energy: -472.840 Base-Backbone interact. energy: -2.649 local terms energy: -541.650599 where: bonds (distance) C4'-P energy: -112.366 bonds (distance) P-C4' energy: -112.882 flat angles C4'-P-C4' energy: -123.044 flat angles P-C4'-P energy: -72.125 tors. eta vs tors. theta energy: -121.233 Dist. restrs. and SS energy: 2.562 (S_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: 170 Temperature: 1.200000 Total energy: -1508.677250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.677250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.765692 (E_RNA) where: Base-Base interactions energy: -1007.032 where: short stacking energy: -447.464 Base-Backbone interact. energy: 1.537 local terms energy: -507.270581 where: bonds (distance) C4'-P energy: -111.000 bonds (distance) P-C4' energy: -110.043 flat angles C4'-P-C4' energy: -119.211 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -106.386 Dist. restrs. and SS energy: 4.088 (S_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: 170 Temperature: 1.250000 Total energy: -1496.180133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.180133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.741803 (E_RNA) where: Base-Base interactions energy: -1006.033 where: short stacking energy: -410.548 Base-Backbone interact. energy: -4.221 local terms energy: -492.487899 where: bonds (distance) C4'-P energy: -85.832 bonds (distance) P-C4' energy: -117.736 flat angles C4'-P-C4' energy: -128.871 flat angles P-C4'-P energy: -56.939 tors. eta vs tors. theta energy: -103.109 Dist. restrs. and SS energy: 6.562 (S_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: 170 Temperature: 1.300000 Total energy: -1451.007904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.007904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.384687 (E_RNA) where: Base-Base interactions energy: -954.467 where: short stacking energy: -392.701 Base-Backbone interact. energy: 1.155 local terms energy: -502.073431 where: bonds (distance) C4'-P energy: -108.910 bonds (distance) P-C4' energy: -104.070 flat angles C4'-P-C4' energy: -120.130 flat angles P-C4'-P energy: -75.668 tors. eta vs tors. theta energy: -93.296 Dist. restrs. and SS energy: 4.377 (S_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: 170 Temperature: 1.350000 Total energy: -1214.456249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.456249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.688263 (E_RNA) where: Base-Base interactions energy: -787.687 where: short stacking energy: -331.454 Base-Backbone interact. energy: 1.489 local terms energy: -439.489866 where: bonds (distance) C4'-P energy: -94.173 bonds (distance) P-C4' energy: -119.967 flat angles C4'-P-C4' energy: -110.379 flat angles P-C4'-P energy: -50.529 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 11.232 (S_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: 171 Temperature: 0.900000 Total energy: -2407.490072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.490072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.913834 (E_RNA) where: Base-Base interactions energy: -1660.390 where: short stacking energy: -696.041 Base-Backbone interact. energy: 0.166 local terms energy: -754.690197 where: bonds (distance) C4'-P energy: -138.327 bonds (distance) P-C4' energy: -141.136 flat angles C4'-P-C4' energy: -163.072 flat angles P-C4'-P energy: -95.671 tors. eta vs tors. theta energy: -216.483 Dist. restrs. and SS energy: 7.424 (S_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: 171 Temperature: 0.950000 Total energy: -2265.147665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.147665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.287111 (E_RNA) where: Base-Base interactions energy: -1526.854 where: short stacking energy: -662.713 Base-Backbone interact. energy: 0.771 local terms energy: -744.203870 where: bonds (distance) C4'-P energy: -137.621 bonds (distance) P-C4' energy: -146.947 flat angles C4'-P-C4' energy: -152.209 flat angles P-C4'-P energy: -92.030 tors. eta vs tors. theta energy: -215.397 Dist. restrs. and SS energy: 5.139 (S_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: 171 Temperature: 1.000000 Total energy: -2121.810423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.810423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.661564 (E_RNA) where: Base-Base interactions energy: -1433.669 where: short stacking energy: -623.897 Base-Backbone interact. energy: -2.870 local terms energy: -688.122398 where: bonds (distance) C4'-P energy: -126.124 bonds (distance) P-C4' energy: -128.945 flat angles C4'-P-C4' energy: -149.853 flat angles P-C4'-P energy: -102.675 tors. eta vs tors. theta energy: -180.525 Dist. restrs. and SS energy: 2.851 (S_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: 171 Temperature: 1.050000 Total energy: -2028.635309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.635309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.178866 (E_RNA) where: Base-Base interactions energy: -1354.862 where: short stacking energy: -599.892 Base-Backbone interact. energy: -4.730 local terms energy: -676.587685 where: bonds (distance) C4'-P energy: -132.514 bonds (distance) P-C4' energy: -141.522 flat angles C4'-P-C4' energy: -146.683 flat angles P-C4'-P energy: -80.062 tors. eta vs tors. theta energy: -175.807 Dist. restrs. and SS energy: 7.544 (S_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: 171 Temperature: 1.100000 Total energy: -1883.682539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.682539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.828011 (E_RNA) where: Base-Base interactions energy: -1275.566 where: short stacking energy: -547.340 Base-Backbone interact. energy: -2.351 local terms energy: -611.910984 where: bonds (distance) C4'-P energy: -125.355 bonds (distance) P-C4' energy: -104.162 flat angles C4'-P-C4' energy: -147.930 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -156.704 Dist. restrs. and SS energy: 6.145 (S_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: 171 Temperature: 1.150000 Total energy: -1745.222328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.222328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.598865 (E_RNA) where: Base-Base interactions energy: -1146.319 where: short stacking energy: -493.704 Base-Backbone interact. energy: -1.290 local terms energy: -598.989385 where: bonds (distance) C4'-P energy: -117.171 bonds (distance) P-C4' energy: -122.069 flat angles C4'-P-C4' energy: -135.788 flat angles P-C4'-P energy: -83.683 tors. eta vs tors. theta energy: -140.279 Dist. restrs. and SS energy: 1.377 (S_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: 171 Temperature: 1.200000 Total energy: -1534.233067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.233067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.289726 (E_RNA) where: Base-Base interactions energy: -992.707 where: short stacking energy: -417.368 Base-Backbone interact. energy: -0.127 local terms energy: -544.455841 where: bonds (distance) C4'-P energy: -114.228 bonds (distance) P-C4' energy: -138.222 flat angles C4'-P-C4' energy: -128.551 flat angles P-C4'-P energy: -70.124 tors. eta vs tors. theta energy: -93.332 Dist. restrs. and SS energy: 3.057 (S_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: 171 Temperature: 1.250000 Total energy: -1467.204474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.204474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.479290 (E_RNA) where: Base-Base interactions energy: -935.815 where: short stacking energy: -405.489 Base-Backbone interact. energy: -0.748 local terms energy: -533.915724 where: bonds (distance) C4'-P energy: -103.047 bonds (distance) P-C4' energy: -118.101 flat angles C4'-P-C4' energy: -138.695 flat angles P-C4'-P energy: -71.048 tors. eta vs tors. theta energy: -103.025 Dist. restrs. and SS energy: 3.275 (S_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: 171 Temperature: 1.300000 Total energy: -1452.224182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.224182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.220652 (E_RNA) where: Base-Base interactions energy: -966.325 where: short stacking energy: -424.666 Base-Backbone interact. energy: -0.696 local terms energy: -492.199913 where: bonds (distance) C4'-P energy: -114.314 bonds (distance) P-C4' energy: -112.752 flat angles C4'-P-C4' energy: -105.127 flat angles P-C4'-P energy: -59.852 tors. eta vs tors. theta energy: -100.154 Dist. restrs. and SS energy: 6.996 (S_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: 171 Temperature: 1.350000 Total energy: -1193.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.872008 (E_RNA) where: Base-Base interactions energy: -734.302 where: short stacking energy: -337.927 Base-Backbone interact. energy: 7.208 local terms energy: -486.778429 where: bonds (distance) C4'-P energy: -120.947 bonds (distance) P-C4' energy: -110.371 flat angles C4'-P-C4' energy: -120.118 flat angles P-C4'-P energy: -66.446 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: 20.640 (S_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: 172 Temperature: 0.900000 Total energy: -2410.664017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.664017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.174324 (E_RNA) where: Base-Base interactions energy: -1641.630 where: short stacking energy: -692.356 Base-Backbone interact. energy: 0.299 local terms energy: -777.843156 where: bonds (distance) C4'-P energy: -144.554 bonds (distance) P-C4' energy: -142.512 flat angles C4'-P-C4' energy: -166.361 flat angles P-C4'-P energy: -112.541 tors. eta vs tors. theta energy: -211.874 Dist. restrs. and SS energy: 8.510 (S_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: 172 Temperature: 0.950000 Total energy: -2279.193527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.729109 (E_RNA) where: Base-Base interactions energy: -1550.043 where: short stacking energy: -688.665 Base-Backbone interact. energy: -2.256 local terms energy: -731.430859 where: bonds (distance) C4'-P energy: -118.921 bonds (distance) P-C4' energy: -142.365 flat angles C4'-P-C4' energy: -153.843 flat angles P-C4'-P energy: -106.107 tors. eta vs tors. theta energy: -210.194 Dist. restrs. and SS energy: 4.536 (S_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: 172 Temperature: 1.000000 Total energy: -2129.758423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.758423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.304780 (E_RNA) where: Base-Base interactions energy: -1424.932 where: short stacking energy: -614.347 Base-Backbone interact. energy: 1.268 local terms energy: -709.640491 where: bonds (distance) C4'-P energy: -138.004 bonds (distance) P-C4' energy: -127.735 flat angles C4'-P-C4' energy: -141.370 flat angles P-C4'-P energy: -111.964 tors. eta vs tors. theta energy: -190.568 Dist. restrs. and SS energy: 3.546 (S_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: 172 Temperature: 1.050000 Total energy: -1995.019527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.019527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.037375 (E_RNA) where: Base-Base interactions energy: -1340.280 where: short stacking energy: -555.088 Base-Backbone interact. energy: -5.242 local terms energy: -657.515892 where: bonds (distance) C4'-P energy: -148.347 bonds (distance) P-C4' energy: -129.337 flat angles C4'-P-C4' energy: -153.497 flat angles P-C4'-P energy: -75.036 tors. eta vs tors. theta energy: -151.299 Dist. restrs. and SS energy: 8.018 (S_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: 172 Temperature: 1.100000 Total energy: -1900.410070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.410070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.101487 (E_RNA) where: Base-Base interactions energy: -1279.695 where: short stacking energy: -535.333 Base-Backbone interact. energy: -1.507 local terms energy: -624.899514 where: bonds (distance) C4'-P energy: -110.708 bonds (distance) P-C4' energy: -145.682 flat angles C4'-P-C4' energy: -127.602 flat angles P-C4'-P energy: -88.532 tors. eta vs tors. theta energy: -152.375 Dist. restrs. and SS energy: 5.691 (S_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: 172 Temperature: 1.150000 Total energy: -1756.265661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.265661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.864468 (E_RNA) where: Base-Base interactions energy: -1146.710 where: short stacking energy: -495.116 Base-Backbone interact. energy: -2.174 local terms energy: -609.980419 where: bonds (distance) C4'-P energy: -100.242 bonds (distance) P-C4' energy: -134.150 flat angles C4'-P-C4' energy: -136.873 flat angles P-C4'-P energy: -92.301 tors. eta vs tors. theta energy: -146.415 Dist. restrs. and SS energy: 2.599 (S_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: 172 Temperature: 1.200000 Total energy: -1542.267585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.267585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.925673 (E_RNA) where: Base-Base interactions energy: -1013.597 where: short stacking energy: -452.271 Base-Backbone interact. energy: 0.511 local terms energy: -533.839191 where: bonds (distance) C4'-P energy: -123.609 bonds (distance) P-C4' energy: -117.260 flat angles C4'-P-C4' energy: -115.421 flat angles P-C4'-P energy: -76.147 tors. eta vs tors. theta energy: -101.403 Dist. restrs. and SS energy: 4.658 (S_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: 172 Temperature: 1.250000 Total energy: -1516.866251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.866251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.029860 (E_RNA) where: Base-Base interactions energy: -1003.342 where: short stacking energy: -418.244 Base-Backbone interact. energy: 0.189 local terms energy: -515.877085 where: bonds (distance) C4'-P energy: -109.485 bonds (distance) P-C4' energy: -99.751 flat angles C4'-P-C4' energy: -140.398 flat angles P-C4'-P energy: -64.172 tors. eta vs tors. theta energy: -102.071 Dist. restrs. and SS energy: 2.164 (S_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: 172 Temperature: 1.300000 Total energy: -1454.165519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.165519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.646002 (E_RNA) where: Base-Base interactions energy: -987.768 where: short stacking energy: -453.518 Base-Backbone interact. energy: 0.639 local terms energy: -475.517445 where: bonds (distance) C4'-P energy: -82.905 bonds (distance) P-C4' energy: -95.858 flat angles C4'-P-C4' energy: -116.058 flat angles P-C4'-P energy: -74.243 tors. eta vs tors. theta energy: -106.453 Dist. restrs. and SS energy: 8.480 (S_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: 172 Temperature: 1.350000 Total energy: -1210.863504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.863504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.588787 (E_RNA) where: Base-Base interactions energy: -820.447 where: short stacking energy: -366.856 Base-Backbone interact. energy: 1.259 local terms energy: -399.401175 where: bonds (distance) C4'-P energy: -79.437 bonds (distance) P-C4' energy: -99.287 flat angles C4'-P-C4' energy: -96.403 flat angles P-C4'-P energy: -64.680 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 7.725 (S_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: 173 Temperature: 0.900000 Total energy: -2425.338638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.338638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.013033 (E_RNA) where: Base-Base interactions energy: -1681.136 where: short stacking energy: -714.742 Base-Backbone interact. energy: -1.752 local terms energy: -750.125247 where: bonds (distance) C4'-P energy: -134.100 bonds (distance) P-C4' energy: -145.632 flat angles C4'-P-C4' energy: -155.020 flat angles P-C4'-P energy: -101.779 tors. eta vs tors. theta energy: -213.594 Dist. restrs. and SS energy: 7.674 (S_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: 173 Temperature: 0.950000 Total energy: -2281.829805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.829805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.455745 (E_RNA) where: Base-Base interactions energy: -1560.216 where: short stacking energy: -682.579 Base-Backbone interact. energy: -0.298 local terms energy: -724.941752 where: bonds (distance) C4'-P energy: -112.607 bonds (distance) P-C4' energy: -146.786 flat angles C4'-P-C4' energy: -150.267 flat angles P-C4'-P energy: -108.004 tors. eta vs tors. theta energy: -207.278 Dist. restrs. and SS energy: 3.626 (S_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: 173 Temperature: 1.000000 Total energy: -2155.607084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.607084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.382756 (E_RNA) where: Base-Base interactions energy: -1454.952 where: short stacking energy: -648.213 Base-Backbone interact. energy: 7.465 local terms energy: -710.895827 where: bonds (distance) C4'-P energy: -124.415 bonds (distance) P-C4' energy: -135.319 flat angles C4'-P-C4' energy: -152.156 flat angles P-C4'-P energy: -101.842 tors. eta vs tors. theta energy: -197.164 Dist. restrs. and SS energy: 2.776 (S_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: 173 Temperature: 1.050000 Total energy: -2015.921383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.921383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.440447 (E_RNA) where: Base-Base interactions energy: -1377.229 where: short stacking energy: -553.812 Base-Backbone interact. energy: -3.020 local terms energy: -644.191378 where: bonds (distance) C4'-P energy: -115.096 bonds (distance) P-C4' energy: -123.867 flat angles C4'-P-C4' energy: -145.137 flat angles P-C4'-P energy: -98.131 tors. eta vs tors. theta energy: -161.961 Dist. restrs. and SS energy: 8.519 (S_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: 173 Temperature: 1.100000 Total energy: -1891.732658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.732658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.547786 (E_RNA) where: Base-Base interactions energy: -1288.845 where: short stacking energy: -570.623 Base-Backbone interact. energy: -3.138 local terms energy: -604.564337 where: bonds (distance) C4'-P energy: -118.454 bonds (distance) P-C4' energy: -115.587 flat angles C4'-P-C4' energy: -136.848 flat angles P-C4'-P energy: -75.685 tors. eta vs tors. theta energy: -157.990 Dist. restrs. and SS energy: 4.815 (S_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: 173 Temperature: 1.150000 Total energy: -1750.282427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.282427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.792721 (E_RNA) where: Base-Base interactions energy: -1139.488 where: short stacking energy: -501.072 Base-Backbone interact. energy: -1.275 local terms energy: -611.029572 where: bonds (distance) C4'-P energy: -117.573 bonds (distance) P-C4' energy: -116.835 flat angles C4'-P-C4' energy: -139.124 flat angles P-C4'-P energy: -85.297 tors. eta vs tors. theta energy: -152.201 Dist. restrs. and SS energy: 1.510 (S_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: 173 Temperature: 1.200000 Total energy: -1532.919778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.919778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.804218 (E_RNA) where: Base-Base interactions energy: -973.062 where: short stacking energy: -417.242 Base-Backbone interact. energy: -2.676 local terms energy: -562.065597 where: bonds (distance) C4'-P energy: -121.611 bonds (distance) P-C4' energy: -124.429 flat angles C4'-P-C4' energy: -132.908 flat angles P-C4'-P energy: -74.988 tors. eta vs tors. theta energy: -108.129 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1479.503907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.503907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.834371 (E_RNA) where: Base-Base interactions energy: -962.481 where: short stacking energy: -420.836 Base-Backbone interact. energy: -2.180 local terms energy: -522.173795 where: bonds (distance) C4'-P energy: -118.416 bonds (distance) P-C4' energy: -120.002 flat angles C4'-P-C4' energy: -114.890 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -104.792 Dist. restrs. and SS energy: 7.330 (S_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: -1410.079128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.079128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.874390 (E_RNA) where: Base-Base interactions energy: -955.926 where: short stacking energy: -410.435 Base-Backbone interact. energy: 0.473 local terms energy: -458.421763 where: bonds (distance) C4'-P energy: -111.467 bonds (distance) P-C4' energy: -115.434 flat angles C4'-P-C4' energy: -91.130 flat angles P-C4'-P energy: -59.236 tors. eta vs tors. theta energy: -81.154 Dist. restrs. and SS energy: 3.795 (S_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: 173 Temperature: 1.350000 Total energy: -1211.393324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.393324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.135891 (E_RNA) where: Base-Base interactions energy: -768.546 where: short stacking energy: -353.259 Base-Backbone interact. energy: -1.135 local terms energy: -465.454673 where: bonds (distance) C4'-P energy: -109.366 bonds (distance) P-C4' energy: -110.728 flat angles C4'-P-C4' energy: -103.213 flat angles P-C4'-P energy: -67.088 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 23.743 (S_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: 174 Temperature: 0.900000 Total energy: -2428.693915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.693915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.528196 (E_RNA) where: Base-Base interactions energy: -1694.191 where: short stacking energy: -685.067 Base-Backbone interact. energy: 2.662 local terms energy: -744.998354 where: bonds (distance) C4'-P energy: -144.257 bonds (distance) P-C4' energy: -132.299 flat angles C4'-P-C4' energy: -151.549 flat angles P-C4'-P energy: -110.871 tors. eta vs tors. theta energy: -206.022 Dist. restrs. and SS energy: 7.834 (S_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: 174 Temperature: 0.950000 Total energy: -2271.075534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.075534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.041970 (E_RNA) where: Base-Base interactions energy: -1537.447 where: short stacking energy: -662.515 Base-Backbone interact. energy: -4.595 local terms energy: -732.999762 where: bonds (distance) C4'-P energy: -137.673 bonds (distance) P-C4' energy: -143.951 flat angles C4'-P-C4' energy: -158.831 flat angles P-C4'-P energy: -93.478 tors. eta vs tors. theta energy: -199.067 Dist. restrs. and SS energy: 3.966 (S_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: 174 Temperature: 1.000000 Total energy: -2090.349450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.349450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.978818 (E_RNA) where: Base-Base interactions energy: -1406.829 where: short stacking energy: -594.136 Base-Backbone interact. energy: -2.646 local terms energy: -684.503831 where: bonds (distance) C4'-P energy: -118.534 bonds (distance) P-C4' energy: -129.583 flat angles C4'-P-C4' energy: -152.823 flat angles P-C4'-P energy: -99.593 tors. eta vs tors. theta energy: -183.971 Dist. restrs. and SS energy: 3.629 (S_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: 174 Temperature: 1.050000 Total energy: -2094.204691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.204691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.901176 (E_RNA) where: Base-Base interactions energy: -1438.206 where: short stacking energy: -600.907 Base-Backbone interact. energy: -3.545 local terms energy: -659.149420 where: bonds (distance) C4'-P energy: -127.569 bonds (distance) P-C4' energy: -119.284 flat angles C4'-P-C4' energy: -153.248 flat angles P-C4'-P energy: -100.110 tors. eta vs tors. theta energy: -158.938 Dist. restrs. and SS energy: 6.696 (S_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: 174 Temperature: 1.100000 Total energy: -1891.452986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.452986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.703622 (E_RNA) where: Base-Base interactions energy: -1285.692 where: short stacking energy: -555.179 Base-Backbone interact. energy: -1.187 local terms energy: -610.824471 where: bonds (distance) C4'-P energy: -107.561 bonds (distance) P-C4' energy: -115.293 flat angles C4'-P-C4' energy: -152.128 flat angles P-C4'-P energy: -64.756 tors. eta vs tors. theta energy: -171.086 Dist. restrs. and SS energy: 6.251 (S_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: 174 Temperature: 1.150000 Total energy: -1763.457636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.457636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.838753 (E_RNA) where: Base-Base interactions energy: -1162.316 where: short stacking energy: -513.259 Base-Backbone interact. energy: -1.746 local terms energy: -601.777339 where: bonds (distance) C4'-P energy: -115.351 bonds (distance) P-C4' energy: -133.354 flat angles C4'-P-C4' energy: -145.075 flat angles P-C4'-P energy: -75.496 tors. eta vs tors. theta energy: -132.501 Dist. restrs. and SS energy: 2.381 (S_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: 174 Temperature: 1.200000 Total energy: -1547.688725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.688725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.184415 (E_RNA) where: Base-Base interactions energy: -1021.457 where: short stacking energy: -451.750 Base-Backbone interact. energy: -1.948 local terms energy: -527.779536 where: bonds (distance) C4'-P energy: -108.779 bonds (distance) P-C4' energy: -113.145 flat angles C4'-P-C4' energy: -121.068 flat angles P-C4'-P energy: -65.715 tors. eta vs tors. theta energy: -119.072 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1456.140478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.140478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.297622 (E_RNA) where: Base-Base interactions energy: -951.468 where: short stacking energy: -401.550 Base-Backbone interact. energy: -0.472 local terms energy: -507.358330 where: bonds (distance) C4'-P energy: -127.715 bonds (distance) P-C4' energy: -116.585 flat angles C4'-P-C4' energy: -122.499 flat angles P-C4'-P energy: -61.173 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: 3.157 (S_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: -1443.809814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.809814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.703929 (E_RNA) where: Base-Base interactions energy: -929.026 where: short stacking energy: -393.088 Base-Backbone interact. energy: 0.360 local terms energy: -523.038622 where: bonds (distance) C4'-P energy: -116.207 bonds (distance) P-C4' energy: -112.188 flat angles C4'-P-C4' energy: -109.966 flat angles P-C4'-P energy: -67.485 tors. eta vs tors. theta energy: -117.192 Dist. restrs. and SS energy: 7.894 (S_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: 174 Temperature: 1.350000 Total energy: -1168.884019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.884019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.560389 (E_RNA) where: Base-Base interactions energy: -739.859 where: short stacking energy: -324.288 Base-Backbone interact. energy: -0.309 local terms energy: -453.392408 where: bonds (distance) C4'-P energy: -107.476 bonds (distance) P-C4' energy: -105.370 flat angles C4'-P-C4' energy: -106.091 flat angles P-C4'-P energy: -67.001 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: 24.676 (S_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: 175 Temperature: 0.900000 Total energy: -2415.110288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.110288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.951343 (E_RNA) where: Base-Base interactions energy: -1683.410 where: short stacking energy: -687.524 Base-Backbone interact. energy: 2.116 local terms energy: -742.657714 where: bonds (distance) C4'-P energy: -140.819 bonds (distance) P-C4' energy: -154.502 flat angles C4'-P-C4' energy: -159.003 flat angles P-C4'-P energy: -88.749 tors. eta vs tors. theta energy: -199.583 Dist. restrs. and SS energy: 8.841 (S_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: 175 Temperature: 0.950000 Total energy: -2250.606927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.606927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.259994 (E_RNA) where: Base-Base interactions energy: -1526.320 where: short stacking energy: -671.419 Base-Backbone interact. energy: -5.153 local terms energy: -723.786744 where: bonds (distance) C4'-P energy: -123.482 bonds (distance) P-C4' energy: -147.330 flat angles C4'-P-C4' energy: -151.853 flat angles P-C4'-P energy: -89.651 tors. eta vs tors. theta energy: -211.471 Dist. restrs. and SS energy: 4.653 (S_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: 175 Temperature: 1.000000 Total energy: -2110.191521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.191521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.587155 (E_RNA) where: Base-Base interactions energy: -1400.933 where: short stacking energy: -609.996 Base-Backbone interact. energy: -3.341 local terms energy: -708.313628 where: bonds (distance) C4'-P energy: -129.933 bonds (distance) P-C4' energy: -127.439 flat angles C4'-P-C4' energy: -152.027 flat angles P-C4'-P energy: -111.482 tors. eta vs tors. theta energy: -187.432 Dist. restrs. and SS energy: 2.396 (S_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: 175 Temperature: 1.050000 Total energy: -2066.169573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.169573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.504178 (E_RNA) where: Base-Base interactions energy: -1411.140 where: short stacking energy: -561.847 Base-Backbone interact. energy: -3.462 local terms energy: -657.901450 where: bonds (distance) C4'-P energy: -132.618 bonds (distance) P-C4' energy: -126.235 flat angles C4'-P-C4' energy: -141.861 flat angles P-C4'-P energy: -96.769 tors. eta vs tors. theta energy: -160.418 Dist. restrs. and SS energy: 6.335 (S_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: 175 Temperature: 1.100000 Total energy: -1910.315711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.315711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.688495 (E_RNA) where: Base-Base interactions energy: -1292.919 where: short stacking energy: -555.876 Base-Backbone interact. energy: 1.809 local terms energy: -627.578934 where: bonds (distance) C4'-P energy: -118.951 bonds (distance) P-C4' energy: -125.218 flat angles C4'-P-C4' energy: -140.288 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -154.546 Dist. restrs. and SS energy: 8.373 (S_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: 175 Temperature: 1.150000 Total energy: -1794.883277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.883277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.686746 (E_RNA) where: Base-Base interactions energy: -1210.704 where: short stacking energy: -528.844 Base-Backbone interact. energy: 1.069 local terms energy: -587.051500 where: bonds (distance) C4'-P energy: -115.961 bonds (distance) P-C4' energy: -96.694 flat angles C4'-P-C4' energy: -137.523 flat angles P-C4'-P energy: -89.628 tors. eta vs tors. theta energy: -147.246 Dist. restrs. and SS energy: 1.803 (S_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: 175 Temperature: 1.200000 Total energy: -1593.990361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.990361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.047511 (E_RNA) where: Base-Base interactions energy: -1034.429 where: short stacking energy: -445.014 Base-Backbone interact. energy: -2.345 local terms energy: -559.273926 where: bonds (distance) C4'-P energy: -117.675 bonds (distance) P-C4' energy: -132.554 flat angles C4'-P-C4' energy: -121.737 flat angles P-C4'-P energy: -84.013 tors. eta vs tors. theta energy: -103.295 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1411.180330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.180330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.632024 (E_RNA) where: Base-Base interactions energy: -911.430 where: short stacking energy: -382.604 Base-Backbone interact. energy: -0.161 local terms energy: -509.041079 where: bonds (distance) C4'-P energy: -105.690 bonds (distance) P-C4' energy: -108.928 flat angles C4'-P-C4' energy: -118.024 flat angles P-C4'-P energy: -82.726 tors. eta vs tors. theta energy: -93.674 Dist. restrs. and SS energy: 9.452 (S_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: -1461.995514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.995514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.470667 (E_RNA) where: Base-Base interactions energy: -965.772 where: short stacking energy: -395.796 Base-Backbone interact. energy: -2.658 local terms energy: -497.041189 where: bonds (distance) C4'-P energy: -93.420 bonds (distance) P-C4' energy: -131.915 flat angles C4'-P-C4' energy: -109.675 flat angles P-C4'-P energy: -64.307 tors. eta vs tors. theta energy: -97.725 Dist. restrs. and SS energy: 3.475 (S_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: 175 Temperature: 1.350000 Total energy: -1140.286842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.286842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.545707 (E_RNA) where: Base-Base interactions energy: -739.224 where: short stacking energy: -322.312 Base-Backbone interact. energy: 2.930 local terms energy: -424.251526 where: bonds (distance) C4'-P energy: -88.769 bonds (distance) P-C4' energy: -113.687 flat angles C4'-P-C4' energy: -96.742 flat angles P-C4'-P energy: -66.815 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 20.259 (S_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: 176 Temperature: 0.900000 Total energy: -2403.308065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.308065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.625931 (E_RNA) where: Base-Base interactions energy: -1652.662 where: short stacking energy: -688.079 Base-Backbone interact. energy: -1.571 local terms energy: -757.392425 where: bonds (distance) C4'-P energy: -136.909 bonds (distance) P-C4' energy: -147.169 flat angles C4'-P-C4' energy: -165.236 flat angles P-C4'-P energy: -105.264 tors. eta vs tors. theta energy: -202.814 Dist. restrs. and SS energy: 8.318 (S_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: 176 Temperature: 0.950000 Total energy: -2280.216697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.216697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.313185 (E_RNA) where: Base-Base interactions energy: -1558.579 where: short stacking energy: -658.416 Base-Backbone interact. energy: -2.796 local terms energy: -721.937965 where: bonds (distance) C4'-P energy: -137.669 bonds (distance) P-C4' energy: -126.098 flat angles C4'-P-C4' energy: -164.029 flat angles P-C4'-P energy: -102.992 tors. eta vs tors. theta energy: -191.150 Dist. restrs. and SS energy: 3.096 (S_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: 176 Temperature: 1.000000 Total energy: -2184.775291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.775291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.903661 (E_RNA) where: Base-Base interactions energy: -1447.865 where: short stacking energy: -647.512 Base-Backbone interact. energy: 2.251 local terms energy: -741.289815 where: bonds (distance) C4'-P energy: -132.190 bonds (distance) P-C4' energy: -137.229 flat angles C4'-P-C4' energy: -162.380 flat angles P-C4'-P energy: -113.771 tors. eta vs tors. theta energy: -195.721 Dist. restrs. and SS energy: 2.128 (S_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: 176 Temperature: 1.050000 Total energy: -2084.825156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.825156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.773818 (E_RNA) where: Base-Base interactions energy: -1424.266 where: short stacking energy: -597.444 Base-Backbone interact. energy: -4.616 local terms energy: -662.892296 where: bonds (distance) C4'-P energy: -112.484 bonds (distance) P-C4' energy: -142.170 flat angles C4'-P-C4' energy: -148.071 flat angles P-C4'-P energy: -88.930 tors. eta vs tors. theta energy: -171.238 Dist. restrs. and SS energy: 6.949 (S_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: 176 Temperature: 1.100000 Total energy: -1894.190752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.190752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.236127 (E_RNA) where: Base-Base interactions energy: -1295.697 where: short stacking energy: -534.855 Base-Backbone interact. energy: -2.569 local terms energy: -602.969752 where: bonds (distance) C4'-P energy: -110.395 bonds (distance) P-C4' energy: -127.899 flat angles C4'-P-C4' energy: -136.008 flat angles P-C4'-P energy: -84.053 tors. eta vs tors. theta energy: -144.615 Dist. restrs. and SS energy: 7.045 (S_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: 176 Temperature: 1.150000 Total energy: -1791.454650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.454650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.297437 (E_RNA) where: Base-Base interactions energy: -1193.264 where: short stacking energy: -526.615 Base-Backbone interact. energy: -1.146 local terms energy: -598.887485 where: bonds (distance) C4'-P energy: -94.571 bonds (distance) P-C4' energy: -121.766 flat angles C4'-P-C4' energy: -135.061 flat angles P-C4'-P energy: -103.165 tors. eta vs tors. theta energy: -144.325 Dist. restrs. and SS energy: 1.843 (S_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: 176 Temperature: 1.200000 Total energy: -1634.564610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.564610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.256087 (E_RNA) where: Base-Base interactions energy: -1074.642 where: short stacking energy: -464.467 Base-Backbone interact. energy: 0.688 local terms energy: -563.301262 where: bonds (distance) C4'-P energy: -108.758 bonds (distance) P-C4' energy: -122.334 flat angles C4'-P-C4' energy: -113.581 flat angles P-C4'-P energy: -93.066 tors. eta vs tors. theta energy: -125.561 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1476.414663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.414663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.174890 (E_RNA) where: Base-Base interactions energy: -977.146 where: short stacking energy: -393.370 Base-Backbone interact. energy: -2.376 local terms energy: -499.652023 where: bonds (distance) C4'-P energy: -111.049 bonds (distance) P-C4' energy: -108.019 flat angles C4'-P-C4' energy: -128.564 flat angles P-C4'-P energy: -60.518 tors. eta vs tors. theta energy: -91.502 Dist. restrs. and SS energy: 2.760 (S_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: -1429.391794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.391794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.850228 (E_RNA) where: Base-Base interactions energy: -946.402 where: short stacking energy: -395.745 Base-Backbone interact. energy: 1.278 local terms energy: -489.726033 where: bonds (distance) C4'-P energy: -102.582 bonds (distance) P-C4' energy: -110.931 flat angles C4'-P-C4' energy: -115.232 flat angles P-C4'-P energy: -77.864 tors. eta vs tors. theta energy: -83.119 Dist. restrs. and SS energy: 5.458 (S_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: 176 Temperature: 1.350000 Total energy: -1157.960971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.960971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.490373 (E_RNA) where: Base-Base interactions energy: -755.250 where: short stacking energy: -336.922 Base-Backbone interact. energy: 6.904 local terms energy: -425.144064 where: bonds (distance) C4'-P energy: -86.389 bonds (distance) P-C4' energy: -107.063 flat angles C4'-P-C4' energy: -112.064 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 15.529 (S_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: 177 Temperature: 0.900000 Total energy: -2442.298399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.298399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.267008 (E_RNA) where: Base-Base interactions energy: -1701.765 where: short stacking energy: -684.846 Base-Backbone interact. energy: -4.583 local terms energy: -742.918663 where: bonds (distance) C4'-P energy: -125.107 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -163.121 flat angles P-C4'-P energy: -115.740 tors. eta vs tors. theta energy: -212.544 Dist. restrs. and SS energy: 6.969 (S_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: 177 Temperature: 0.950000 Total energy: -2292.316564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.316564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.860413 (E_RNA) where: Base-Base interactions energy: -1566.893 where: short stacking energy: -697.866 Base-Backbone interact. energy: -1.863 local terms energy: -728.104352 where: bonds (distance) C4'-P energy: -131.275 bonds (distance) P-C4' energy: -128.511 flat angles C4'-P-C4' energy: -163.035 flat angles P-C4'-P energy: -91.649 tors. eta vs tors. theta energy: -213.634 Dist. restrs. and SS energy: 4.544 (S_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: 177 Temperature: 1.000000 Total energy: -2156.701914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.701914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.204243 (E_RNA) where: Base-Base interactions energy: -1443.499 where: short stacking energy: -635.546 Base-Backbone interact. energy: -3.697 local terms energy: -713.007544 where: bonds (distance) C4'-P energy: -128.336 bonds (distance) P-C4' energy: -136.490 flat angles C4'-P-C4' energy: -151.204 flat angles P-C4'-P energy: -104.138 tors. eta vs tors. theta energy: -192.839 Dist. restrs. and SS energy: 3.502 (S_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: 177 Temperature: 1.050000 Total energy: -2051.948168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.948168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.420629 (E_RNA) where: Base-Base interactions energy: -1393.144 where: short stacking energy: -597.055 Base-Backbone interact. energy: -2.173 local terms energy: -664.103344 where: bonds (distance) C4'-P energy: -107.910 bonds (distance) P-C4' energy: -140.932 flat angles C4'-P-C4' energy: -160.738 flat angles P-C4'-P energy: -92.843 tors. eta vs tors. theta energy: -161.681 Dist. restrs. and SS energy: 7.472 (S_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: 177 Temperature: 1.100000 Total energy: -1867.200917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.200917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.403647 (E_RNA) where: Base-Base interactions energy: -1253.249 where: short stacking energy: -519.319 Base-Backbone interact. energy: -3.188 local terms energy: -616.966235 where: bonds (distance) C4'-P energy: -107.958 bonds (distance) P-C4' energy: -128.226 flat angles C4'-P-C4' energy: -132.008 flat angles P-C4'-P energy: -94.364 tors. eta vs tors. theta energy: -154.410 Dist. restrs. and SS energy: 6.203 (S_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: 177 Temperature: 1.150000 Total energy: -1683.054830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.054830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.162444 (E_RNA) where: Base-Base interactions energy: -1108.771 where: short stacking energy: -505.063 Base-Backbone interact. energy: -1.314 local terms energy: -575.077968 where: bonds (distance) C4'-P energy: -109.252 bonds (distance) P-C4' energy: -116.794 flat angles C4'-P-C4' energy: -139.017 flat angles P-C4'-P energy: -85.732 tors. eta vs tors. theta energy: -124.284 Dist. restrs. and SS energy: 2.108 (S_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: 177 Temperature: 1.200000 Total energy: -1650.959233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.959233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.537830 (E_RNA) where: Base-Base interactions energy: -1118.068 where: short stacking energy: -491.971 Base-Backbone interact. energy: -0.354 local terms energy: -534.115864 where: bonds (distance) C4'-P energy: -102.672 bonds (distance) P-C4' energy: -118.812 flat angles C4'-P-C4' energy: -111.912 flat angles P-C4'-P energy: -73.296 tors. eta vs tors. theta energy: -127.424 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1475.963211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.963211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.914130 (E_RNA) where: Base-Base interactions energy: -995.247 where: short stacking energy: -402.670 Base-Backbone interact. energy: 0.720 local terms energy: -484.386602 where: bonds (distance) C4'-P energy: -104.402 bonds (distance) P-C4' energy: -106.714 flat angles C4'-P-C4' energy: -114.677 flat angles P-C4'-P energy: -59.767 tors. eta vs tors. theta energy: -98.826 Dist. restrs. and SS energy: 2.951 (S_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: -1423.892658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.892658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.948906 (E_RNA) where: Base-Base interactions energy: -949.803 where: short stacking energy: -414.753 Base-Backbone interact. energy: -1.383 local terms energy: -479.763003 where: bonds (distance) C4'-P energy: -103.983 bonds (distance) P-C4' energy: -105.490 flat angles C4'-P-C4' energy: -104.027 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -101.683 Dist. restrs. and SS energy: 7.056 (S_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: 177 Temperature: 1.350000 Total energy: -1211.650027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.650027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.075427 (E_RNA) where: Base-Base interactions energy: -749.250 where: short stacking energy: -318.282 Base-Backbone interact. energy: -2.068 local terms energy: -480.757432 where: bonds (distance) C4'-P energy: -117.821 bonds (distance) P-C4' energy: -118.280 flat angles C4'-P-C4' energy: -101.543 flat angles P-C4'-P energy: -67.532 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 20.425 (S_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: 178 Temperature: 0.900000 Total energy: -2418.355239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.355239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.850199 (E_RNA) where: Base-Base interactions energy: -1667.671 where: short stacking energy: -685.296 Base-Backbone interact. energy: 0.189 local terms energy: -759.368338 where: bonds (distance) C4'-P energy: -140.937 bonds (distance) P-C4' energy: -147.556 flat angles C4'-P-C4' energy: -161.847 flat angles P-C4'-P energy: -101.617 tors. eta vs tors. theta energy: -207.412 Dist. restrs. and SS energy: 8.495 (S_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: 178 Temperature: 0.950000 Total energy: -2286.066189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.066189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.376133 (E_RNA) where: Base-Base interactions energy: -1558.527 where: short stacking energy: -679.088 Base-Backbone interact. energy: -2.847 local terms energy: -730.002168 where: bonds (distance) C4'-P energy: -134.447 bonds (distance) P-C4' energy: -133.468 flat angles C4'-P-C4' energy: -154.334 flat angles P-C4'-P energy: -93.625 tors. eta vs tors. theta energy: -214.128 Dist. restrs. and SS energy: 5.310 (S_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: 178 Temperature: 1.000000 Total energy: -2144.606986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.606986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.246884 (E_RNA) where: Base-Base interactions energy: -1443.081 where: short stacking energy: -647.433 Base-Backbone interact. energy: -3.295 local terms energy: -700.871657 where: bonds (distance) C4'-P energy: -127.949 bonds (distance) P-C4' energy: -124.821 flat angles C4'-P-C4' energy: -149.906 flat angles P-C4'-P energy: -103.135 tors. eta vs tors. theta energy: -195.061 Dist. restrs. and SS energy: 2.640 (S_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: 178 Temperature: 1.050000 Total energy: -2029.452786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.452786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.318762 (E_RNA) where: Base-Base interactions energy: -1383.793 where: short stacking energy: -598.035 Base-Backbone interact. energy: -2.531 local terms energy: -649.994908 where: bonds (distance) C4'-P energy: -107.485 bonds (distance) P-C4' energy: -124.780 flat angles C4'-P-C4' energy: -147.792 flat angles P-C4'-P energy: -94.468 tors. eta vs tors. theta energy: -175.470 Dist. restrs. and SS energy: 6.866 (S_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: 178 Temperature: 1.100000 Total energy: -1889.567454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.567454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.756770 (E_RNA) where: Base-Base interactions energy: -1262.042 where: short stacking energy: -546.598 Base-Backbone interact. energy: 1.073 local terms energy: -632.787442 where: bonds (distance) C4'-P energy: -112.348 bonds (distance) P-C4' energy: -115.704 flat angles C4'-P-C4' energy: -154.635 flat angles P-C4'-P energy: -74.281 tors. eta vs tors. theta energy: -175.819 Dist. restrs. and SS energy: 4.189 (S_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: 178 Temperature: 1.150000 Total energy: -1680.317799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.317799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.538861 (E_RNA) where: Base-Base interactions energy: -1108.708 where: short stacking energy: -506.304 Base-Backbone interact. energy: -1.116 local terms energy: -573.715035 where: bonds (distance) C4'-P energy: -100.976 bonds (distance) P-C4' energy: -139.776 flat angles C4'-P-C4' energy: -125.929 flat angles P-C4'-P energy: -83.353 tors. eta vs tors. theta energy: -123.682 Dist. restrs. and SS energy: 3.221 (S_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: 178 Temperature: 1.200000 Total energy: -1695.159570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.159570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.064815 (E_RNA) where: Base-Base interactions energy: -1169.286 where: short stacking energy: -489.596 Base-Backbone interact. energy: -0.495 local terms energy: -527.283938 where: bonds (distance) C4'-P energy: -95.935 bonds (distance) P-C4' energy: -112.239 flat angles C4'-P-C4' energy: -122.684 flat angles P-C4'-P energy: -61.599 tors. eta vs tors. theta energy: -134.827 Dist. restrs. and SS energy: 1.905 (S_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: 178 Temperature: 1.250000 Total energy: -1457.215043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.215043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.374880 (E_RNA) where: Base-Base interactions energy: -945.420 where: short stacking energy: -401.306 Base-Backbone interact. energy: -1.821 local terms energy: -520.133760 where: bonds (distance) C4'-P energy: -127.039 bonds (distance) P-C4' energy: -95.645 flat angles C4'-P-C4' energy: -121.621 flat angles P-C4'-P energy: -75.029 tors. eta vs tors. theta energy: -100.800 Dist. restrs. and SS energy: 10.160 (S_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: -1404.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.288619 (E_RNA) where: Base-Base interactions energy: -913.030 where: short stacking energy: -371.304 Base-Backbone interact. energy: -1.829 local terms energy: -492.429966 where: bonds (distance) C4'-P energy: -122.066 bonds (distance) P-C4' energy: -111.594 flat angles C4'-P-C4' energy: -105.192 flat angles P-C4'-P energy: -70.765 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 2.291 (S_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: 178 Temperature: 1.350000 Total energy: -1191.638068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.638068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.629042 (E_RNA) where: Base-Base interactions energy: -735.524 where: short stacking energy: -316.501 Base-Backbone interact. energy: -3.744 local terms energy: -464.360881 where: bonds (distance) C4'-P energy: -117.377 bonds (distance) P-C4' energy: -116.050 flat angles C4'-P-C4' energy: -112.569 flat angles P-C4'-P energy: -51.913 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 11.991 (S_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: 179 Temperature: 0.900000 Total energy: -2445.307908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.307908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.403030 (E_RNA) where: Base-Base interactions energy: -1706.316 where: short stacking energy: -685.957 Base-Backbone interact. energy: -1.994 local terms energy: -746.093406 where: bonds (distance) C4'-P energy: -136.335 bonds (distance) P-C4' energy: -140.891 flat angles C4'-P-C4' energy: -158.836 flat angles P-C4'-P energy: -104.549 tors. eta vs tors. theta energy: -205.483 Dist. restrs. and SS energy: 9.095 (S_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: 179 Temperature: 0.950000 Total energy: -2302.883381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.883381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.532543 (E_RNA) where: Base-Base interactions energy: -1567.154 where: short stacking energy: -694.552 Base-Backbone interact. energy: -4.087 local terms energy: -736.291415 where: bonds (distance) C4'-P energy: -132.089 bonds (distance) P-C4' energy: -135.160 flat angles C4'-P-C4' energy: -148.125 flat angles P-C4'-P energy: -106.953 tors. eta vs tors. theta energy: -213.964 Dist. restrs. and SS energy: 4.649 (S_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: 179 Temperature: 1.000000 Total energy: -2161.100956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.100956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.125317 (E_RNA) where: Base-Base interactions energy: -1465.587 where: short stacking energy: -622.045 Base-Backbone interact. energy: -1.489 local terms energy: -696.048762 where: bonds (distance) C4'-P energy: -118.462 bonds (distance) P-C4' energy: -124.989 flat angles C4'-P-C4' energy: -160.725 flat angles P-C4'-P energy: -97.426 tors. eta vs tors. theta energy: -194.448 Dist. restrs. and SS energy: 2.024 (S_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: 179 Temperature: 1.050000 Total energy: -2004.496757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.496757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.479159 (E_RNA) where: Base-Base interactions energy: -1381.373 where: short stacking energy: -559.610 Base-Backbone interact. energy: -1.665 local terms energy: -630.441623 where: bonds (distance) C4'-P energy: -112.494 bonds (distance) P-C4' energy: -112.761 flat angles C4'-P-C4' energy: -144.445 flat angles P-C4'-P energy: -102.404 tors. eta vs tors. theta energy: -158.338 Dist. restrs. and SS energy: 8.982 (S_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: 179 Temperature: 1.100000 Total energy: -1925.581080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.581080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.593835 (E_RNA) where: Base-Base interactions energy: -1287.566 where: short stacking energy: -562.358 Base-Backbone interact. energy: -2.235 local terms energy: -646.792460 where: bonds (distance) C4'-P energy: -123.568 bonds (distance) P-C4' energy: -133.737 flat angles C4'-P-C4' energy: -142.260 flat angles P-C4'-P energy: -96.049 tors. eta vs tors. theta energy: -151.179 Dist. restrs. and SS energy: 11.013 (S_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: 179 Temperature: 1.150000 Total energy: -1771.294608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.294608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.145313 (E_RNA) where: Base-Base interactions energy: -1166.186 where: short stacking energy: -538.052 Base-Backbone interact. energy: -3.178 local terms energy: -607.781809 where: bonds (distance) C4'-P energy: -111.684 bonds (distance) P-C4' energy: -115.559 flat angles C4'-P-C4' energy: -130.212 flat angles P-C4'-P energy: -95.575 tors. eta vs tors. theta energy: -154.751 Dist. restrs. and SS energy: 5.851 (S_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: 179 Temperature: 1.200000 Total energy: -1624.299129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.299129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.891980 (E_RNA) where: Base-Base interactions energy: -1077.834 where: short stacking energy: -465.860 Base-Backbone interact. energy: -3.489 local terms energy: -544.569822 where: bonds (distance) C4'-P energy: -106.477 bonds (distance) P-C4' energy: -118.910 flat angles C4'-P-C4' energy: -131.687 flat angles P-C4'-P energy: -69.062 tors. eta vs tors. theta energy: -118.433 Dist. restrs. and SS energy: 1.593 (S_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: 179 Temperature: 1.250000 Total energy: -1466.000118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.000118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.868711 (E_RNA) where: Base-Base interactions energy: -979.102 where: short stacking energy: -428.124 Base-Backbone interact. energy: -0.403 local terms energy: -496.363445 where: bonds (distance) C4'-P energy: -93.664 bonds (distance) P-C4' energy: -101.763 flat angles C4'-P-C4' energy: -121.673 flat angles P-C4'-P energy: -61.760 tors. eta vs tors. theta energy: -117.503 Dist. restrs. and SS energy: 9.869 (S_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: 179 Temperature: 1.300000 Total energy: -1380.221258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.221258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.738691 (E_RNA) where: Base-Base interactions energy: -908.607 where: short stacking energy: -378.333 Base-Backbone interact. energy: -2.577 local terms energy: -477.554335 where: bonds (distance) C4'-P energy: -97.031 bonds (distance) P-C4' energy: -115.827 flat angles C4'-P-C4' energy: -106.929 flat angles P-C4'-P energy: -78.520 tors. eta vs tors. theta energy: -79.248 Dist. restrs. and SS energy: 8.517 (S_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: 179 Temperature: 1.350000 Total energy: -1189.888262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.888262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.939135 (E_RNA) where: Base-Base interactions energy: -758.968 where: short stacking energy: -333.581 Base-Backbone interact. energy: 0.372 local terms energy: -463.343482 where: bonds (distance) C4'-P energy: -86.152 bonds (distance) P-C4' energy: -112.235 flat angles C4'-P-C4' energy: -124.395 flat angles P-C4'-P energy: -71.492 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 32.051 (S_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: 180 Temperature: 0.900000 Total energy: -2438.673711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.673711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.442289 (E_RNA) where: Base-Base interactions energy: -1676.322 where: short stacking energy: -703.251 Base-Backbone interact. energy: -3.328 local terms energy: -766.792912 where: bonds (distance) C4'-P energy: -147.325 bonds (distance) P-C4' energy: -150.584 flat angles C4'-P-C4' energy: -153.688 flat angles P-C4'-P energy: -101.312 tors. eta vs tors. theta energy: -213.883 Dist. restrs. and SS energy: 7.769 (S_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: -2258.917215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.917215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.545940 (E_RNA) where: Base-Base interactions energy: -1519.200 where: short stacking energy: -639.323 Base-Backbone interact. energy: -3.828 local terms energy: -741.518555 where: bonds (distance) C4'-P energy: -138.805 bonds (distance) P-C4' energy: -149.077 flat angles C4'-P-C4' energy: -156.344 flat angles P-C4'-P energy: -101.588 tors. eta vs tors. theta energy: -195.704 Dist. restrs. and SS energy: 5.629 (S_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: 180 Temperature: 1.000000 Total energy: -2154.675906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.675906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.139881 (E_RNA) where: Base-Base interactions energy: -1454.784 where: short stacking energy: -624.266 Base-Backbone interact. energy: -1.811 local terms energy: -700.544552 where: bonds (distance) C4'-P energy: -132.919 bonds (distance) P-C4' energy: -133.895 flat angles C4'-P-C4' energy: -156.770 flat angles P-C4'-P energy: -102.953 tors. eta vs tors. theta energy: -174.009 Dist. restrs. and SS energy: 2.464 (S_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: -2045.947549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.947549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.541539 (E_RNA) where: Base-Base interactions energy: -1363.370 where: short stacking energy: -588.293 Base-Backbone interact. energy: -5.523 local terms energy: -683.648757 where: bonds (distance) C4'-P energy: -139.144 bonds (distance) P-C4' energy: -133.964 flat angles C4'-P-C4' energy: -145.317 flat angles P-C4'-P energy: -90.444 tors. eta vs tors. theta energy: -174.781 Dist. restrs. and SS energy: 6.594 (S_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: 180 Temperature: 1.100000 Total energy: -1887.705411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.705411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.263817 (E_RNA) where: Base-Base interactions energy: -1266.318 where: short stacking energy: -576.135 Base-Backbone interact. energy: -4.558 local terms energy: -623.388182 where: bonds (distance) C4'-P energy: -106.501 bonds (distance) P-C4' energy: -133.487 flat angles C4'-P-C4' energy: -129.827 flat angles P-C4'-P energy: -84.572 tors. eta vs tors. theta energy: -169.001 Dist. restrs. and SS energy: 6.558 (S_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: 180 Temperature: 1.150000 Total energy: -1786.127329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.127329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.873042 (E_RNA) where: Base-Base interactions energy: -1200.169 where: short stacking energy: -547.061 Base-Backbone interact. energy: 0.662 local terms energy: -590.366151 where: bonds (distance) C4'-P energy: -109.433 bonds (distance) P-C4' energy: -106.790 flat angles C4'-P-C4' energy: -131.962 flat angles P-C4'-P energy: -86.418 tors. eta vs tors. theta energy: -155.763 Dist. restrs. and SS energy: 3.746 (S_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: 180 Temperature: 1.200000 Total energy: -1638.479214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.479214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.080673 (E_RNA) where: Base-Base interactions energy: -1071.634 where: short stacking energy: -458.776 Base-Backbone interact. energy: -1.612 local terms energy: -571.834354 where: bonds (distance) C4'-P energy: -121.452 bonds (distance) P-C4' energy: -123.107 flat angles C4'-P-C4' energy: -132.964 flat angles P-C4'-P energy: -83.128 tors. eta vs tors. theta energy: -111.185 Dist. restrs. and SS energy: 6.601 (S_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: 180 Temperature: 1.250000 Total energy: -1525.188993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.188993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.288789 (E_RNA) where: Base-Base interactions energy: -962.773 where: short stacking energy: -401.944 Base-Backbone interact. energy: -1.174 local terms energy: -565.341883 where: bonds (distance) C4'-P energy: -128.114 bonds (distance) P-C4' energy: -119.681 flat angles C4'-P-C4' energy: -130.393 flat angles P-C4'-P energy: -84.423 tors. eta vs tors. theta energy: -102.731 Dist. restrs. and SS energy: 4.100 (S_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: 180 Temperature: 1.300000 Total energy: -1374.993844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.993844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.709775 (E_RNA) where: Base-Base interactions energy: -902.744 where: short stacking energy: -358.065 Base-Backbone interact. energy: -2.479 local terms energy: -480.486812 where: bonds (distance) C4'-P energy: -116.450 bonds (distance) P-C4' energy: -123.029 flat angles C4'-P-C4' energy: -105.743 flat angles P-C4'-P energy: -63.510 tors. eta vs tors. theta energy: -71.755 Dist. restrs. and SS energy: 10.716 (S_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: 180 Temperature: 1.350000 Total energy: -1215.463904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.463904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.136195 (E_RNA) where: Base-Base interactions energy: -793.250 where: short stacking energy: -341.640 Base-Backbone interact. energy: 0.042 local terms energy: -428.927483 where: bonds (distance) C4'-P energy: -107.388 bonds (distance) P-C4' energy: -106.229 flat angles C4'-P-C4' energy: -105.914 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 6.672 (S_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: 181 Temperature: 0.900000 Total energy: -2410.349258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.349258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.247871 (E_RNA) where: Base-Base interactions energy: -1667.863 where: short stacking energy: -710.042 Base-Backbone interact. energy: -2.536 local terms energy: -747.849224 where: bonds (distance) C4'-P energy: -141.610 bonds (distance) P-C4' energy: -143.636 flat angles C4'-P-C4' energy: -158.753 flat angles P-C4'-P energy: -98.618 tors. eta vs tors. theta energy: -205.232 Dist. restrs. and SS energy: 7.899 (S_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: 181 Temperature: 0.950000 Total energy: -2310.651962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.651962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.862303 (E_RNA) where: Base-Base interactions energy: -1576.741 where: short stacking energy: -698.865 Base-Backbone interact. energy: -1.538 local terms energy: -736.583989 where: bonds (distance) C4'-P energy: -132.877 bonds (distance) P-C4' energy: -138.222 flat angles C4'-P-C4' energy: -152.508 flat angles P-C4'-P energy: -103.965 tors. eta vs tors. theta energy: -209.013 Dist. restrs. and SS energy: 4.210 (S_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: 181 Temperature: 1.000000 Total energy: -2138.032524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.032524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.391964 (E_RNA) where: Base-Base interactions energy: -1428.000 where: short stacking energy: -600.260 Base-Backbone interact. energy: 0.181 local terms energy: -711.573210 where: bonds (distance) C4'-P energy: -133.768 bonds (distance) P-C4' energy: -137.416 flat angles C4'-P-C4' energy: -153.272 flat angles P-C4'-P energy: -109.622 tors. eta vs tors. theta energy: -177.495 Dist. restrs. and SS energy: 1.359 (S_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: -2049.091864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.091864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.906771 (E_RNA) where: Base-Base interactions energy: -1345.228 where: short stacking energy: -560.054 Base-Backbone interact. energy: -1.578 local terms energy: -709.101263 where: bonds (distance) C4'-P energy: -135.960 bonds (distance) P-C4' energy: -145.552 flat angles C4'-P-C4' energy: -147.582 flat angles P-C4'-P energy: -104.901 tors. eta vs tors. theta energy: -175.106 Dist. restrs. and SS energy: 6.815 (S_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: 181 Temperature: 1.100000 Total energy: -1920.867894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.867894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.215743 (E_RNA) where: Base-Base interactions energy: -1297.592 where: short stacking energy: -532.634 Base-Backbone interact. energy: -0.620 local terms energy: -629.004082 where: bonds (distance) C4'-P energy: -105.625 bonds (distance) P-C4' energy: -126.098 flat angles C4'-P-C4' energy: -148.257 flat angles P-C4'-P energy: -94.760 tors. eta vs tors. theta energy: -154.265 Dist. restrs. and SS energy: 6.348 (S_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: 181 Temperature: 1.150000 Total energy: -1758.739292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.739292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.820771 (E_RNA) where: Base-Base interactions energy: -1172.170 where: short stacking energy: -515.661 Base-Backbone interact. energy: -1.716 local terms energy: -586.935065 where: bonds (distance) C4'-P energy: -113.269 bonds (distance) P-C4' energy: -104.837 flat angles C4'-P-C4' energy: -132.252 flat angles P-C4'-P energy: -94.226 tors. eta vs tors. theta energy: -142.351 Dist. restrs. and SS energy: 2.081 (S_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: 181 Temperature: 1.200000 Total energy: -1607.506040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.506040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.245042 (E_RNA) where: Base-Base interactions energy: -1076.501 where: short stacking energy: -471.178 Base-Backbone interact. energy: 1.389 local terms energy: -537.132914 where: bonds (distance) C4'-P energy: -109.155 bonds (distance) P-C4' energy: -122.327 flat angles C4'-P-C4' energy: -124.318 flat angles P-C4'-P energy: -71.958 tors. eta vs tors. theta energy: -109.375 Dist. restrs. and SS energy: 4.739 (S_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: 181 Temperature: 1.250000 Total energy: -1551.927172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.927172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.492037 (E_RNA) where: Base-Base interactions energy: -998.843 where: short stacking energy: -415.487 Base-Backbone interact. energy: -1.299 local terms energy: -563.350346 where: bonds (distance) C4'-P energy: -119.062 bonds (distance) P-C4' energy: -136.397 flat angles C4'-P-C4' energy: -121.588 flat angles P-C4'-P energy: -79.061 tors. eta vs tors. theta energy: -107.243 Dist. restrs. and SS energy: 11.565 (S_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: -1370.527073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.527073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.316108 (E_RNA) where: Base-Base interactions energy: -903.238 where: short stacking energy: -364.141 Base-Backbone interact. energy: -1.920 local terms energy: -471.158020 where: bonds (distance) C4'-P energy: -116.310 bonds (distance) P-C4' energy: -90.616 flat angles C4'-P-C4' energy: -113.760 flat angles P-C4'-P energy: -63.734 tors. eta vs tors. theta energy: -86.738 Dist. restrs. and SS energy: 5.789 (S_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: 181 Temperature: 1.350000 Total energy: -1200.864387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.864387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.832504 (E_RNA) where: Base-Base interactions energy: -769.255 where: short stacking energy: -352.792 Base-Backbone interact. energy: 1.556 local terms energy: -455.133275 where: bonds (distance) C4'-P energy: -89.738 bonds (distance) P-C4' energy: -113.689 flat angles C4'-P-C4' energy: -113.245 flat angles P-C4'-P energy: -68.852 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: 21.968 (S_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: 182 Temperature: 0.900000 Total energy: -2431.945199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.945199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.629540 (E_RNA) where: Base-Base interactions energy: -1668.579 where: short stacking energy: -682.513 Base-Backbone interact. energy: -6.094 local terms energy: -765.956104 where: bonds (distance) C4'-P energy: -145.357 bonds (distance) P-C4' energy: -143.426 flat angles C4'-P-C4' energy: -155.930 flat angles P-C4'-P energy: -107.471 tors. eta vs tors. theta energy: -213.772 Dist. restrs. and SS energy: 8.684 (S_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: 182 Temperature: 0.950000 Total energy: -2259.093977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.093977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.302721 (E_RNA) where: Base-Base interactions energy: -1541.691 where: short stacking energy: -669.511 Base-Backbone interact. energy: -3.073 local terms energy: -718.538616 where: bonds (distance) C4'-P energy: -142.095 bonds (distance) P-C4' energy: -112.000 flat angles C4'-P-C4' energy: -165.829 flat angles P-C4'-P energy: -94.345 tors. eta vs tors. theta energy: -204.270 Dist. restrs. and SS energy: 4.209 (S_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: 182 Temperature: 1.000000 Total energy: -2161.193161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.193161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.855407 (E_RNA) where: Base-Base interactions energy: -1425.860 where: short stacking energy: -600.166 Base-Backbone interact. energy: -3.590 local terms energy: -735.404903 where: bonds (distance) C4'-P energy: -134.395 bonds (distance) P-C4' energy: -142.752 flat angles C4'-P-C4' energy: -160.931 flat angles P-C4'-P energy: -103.769 tors. eta vs tors. theta energy: -193.558 Dist. restrs. and SS energy: 3.662 (S_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: -2080.388674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.388674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.411073 (E_RNA) where: Base-Base interactions energy: -1428.952 where: short stacking energy: -614.098 Base-Backbone interact. energy: -3.343 local terms energy: -655.115940 where: bonds (distance) C4'-P energy: -108.785 bonds (distance) P-C4' energy: -122.995 flat angles C4'-P-C4' energy: -144.898 flat angles P-C4'-P energy: -103.971 tors. eta vs tors. theta energy: -174.468 Dist. restrs. and SS energy: 7.022 (S_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: 182 Temperature: 1.100000 Total energy: -1917.385011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.385011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.858018 (E_RNA) where: Base-Base interactions energy: -1264.506 where: short stacking energy: -536.764 Base-Backbone interact. energy: -1.606 local terms energy: -655.745914 where: bonds (distance) C4'-P energy: -126.213 bonds (distance) P-C4' energy: -133.293 flat angles C4'-P-C4' energy: -151.711 flat angles P-C4'-P energy: -86.610 tors. eta vs tors. theta energy: -157.919 Dist. restrs. and SS energy: 4.473 (S_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: 182 Temperature: 1.150000 Total energy: -1744.799618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.799618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.398847 (E_RNA) where: Base-Base interactions energy: -1170.742 where: short stacking energy: -505.224 Base-Backbone interact. energy: -2.242 local terms energy: -576.415650 where: bonds (distance) C4'-P energy: -124.001 bonds (distance) P-C4' energy: -124.300 flat angles C4'-P-C4' energy: -128.232 flat angles P-C4'-P energy: -63.216 tors. eta vs tors. theta energy: -136.666 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1596.643216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.643216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.469618 (E_RNA) where: Base-Base interactions energy: -1037.580 where: short stacking energy: -433.515 Base-Backbone interact. energy: -0.266 local terms energy: -566.623996 where: bonds (distance) C4'-P energy: -119.284 bonds (distance) P-C4' energy: -125.034 flat angles C4'-P-C4' energy: -132.369 flat angles P-C4'-P energy: -71.385 tors. eta vs tors. theta energy: -118.552 Dist. restrs. and SS energy: 7.826 (S_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: 182 Temperature: 1.250000 Total energy: -1519.848739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.848739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.522209 (E_RNA) where: Base-Base interactions energy: -1001.041 where: short stacking energy: -421.273 Base-Backbone interact. energy: 1.928 local terms energy: -530.408944 where: bonds (distance) C4'-P energy: -118.293 bonds (distance) P-C4' energy: -106.490 flat angles C4'-P-C4' energy: -130.269 flat angles P-C4'-P energy: -74.339 tors. eta vs tors. theta energy: -101.018 Dist. restrs. and SS energy: 9.673 (S_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: -1389.672730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.672730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.889296 (E_RNA) where: Base-Base interactions energy: -940.120 where: short stacking energy: -361.543 Base-Backbone interact. energy: 2.601 local terms energy: -457.370685 where: bonds (distance) C4'-P energy: -94.424 bonds (distance) P-C4' energy: -110.631 flat angles C4'-P-C4' energy: -127.524 flat angles P-C4'-P energy: -67.401 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 5.217 (S_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: 182 Temperature: 1.350000 Total energy: -1204.770301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.770301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.411950 (E_RNA) where: Base-Base interactions energy: -772.796 where: short stacking energy: -349.632 Base-Backbone interact. energy: -0.707 local terms energy: -449.909048 where: bonds (distance) C4'-P energy: -112.801 bonds (distance) P-C4' energy: -103.614 flat angles C4'-P-C4' energy: -108.052 flat angles P-C4'-P energy: -58.837 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 18.642 (S_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: 183 Temperature: 0.900000 Total energy: -2425.329072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.329072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.304769 (E_RNA) where: Base-Base interactions energy: -1672.750 where: short stacking energy: -695.899 Base-Backbone interact. energy: -3.139 local terms energy: -757.415406 where: bonds (distance) C4'-P energy: -146.600 bonds (distance) P-C4' energy: -129.897 flat angles C4'-P-C4' energy: -158.960 flat angles P-C4'-P energy: -106.752 tors. eta vs tors. theta energy: -215.207 Dist. restrs. and SS energy: 7.976 (S_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: 183 Temperature: 0.950000 Total energy: -2276.481269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.481269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.143813 (E_RNA) where: Base-Base interactions energy: -1533.683 where: short stacking energy: -656.696 Base-Backbone interact. energy: -3.434 local terms energy: -744.027268 where: bonds (distance) C4'-P energy: -136.000 bonds (distance) P-C4' energy: -140.344 flat angles C4'-P-C4' energy: -151.275 flat angles P-C4'-P energy: -106.822 tors. eta vs tors. theta energy: -209.586 Dist. restrs. and SS energy: 4.663 (S_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: 183 Temperature: 1.000000 Total energy: -2163.414021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.414021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.823006 (E_RNA) where: Base-Base interactions energy: -1460.495 where: short stacking energy: -612.554 Base-Backbone interact. energy: -4.697 local terms energy: -700.631367 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -128.588 flat angles C4'-P-C4' energy: -151.466 flat angles P-C4'-P energy: -94.545 tors. eta vs tors. theta energy: -189.234 Dist. restrs. and SS energy: 2.409 (S_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: -2065.179532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.179532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.093843 (E_RNA) where: Base-Base interactions energy: -1395.441 where: short stacking energy: -589.016 Base-Backbone interact. energy: -5.098 local terms energy: -669.554517 where: bonds (distance) C4'-P energy: -123.299 bonds (distance) P-C4' energy: -133.795 flat angles C4'-P-C4' energy: -147.205 flat angles P-C4'-P energy: -86.645 tors. eta vs tors. theta energy: -178.612 Dist. restrs. and SS energy: 4.914 (S_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: 183 Temperature: 1.100000 Total energy: -1940.228246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.228246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.245213 (E_RNA) where: Base-Base interactions energy: -1278.265 where: short stacking energy: -559.598 Base-Backbone interact. energy: 1.003 local terms energy: -668.982599 where: bonds (distance) C4'-P energy: -120.757 bonds (distance) P-C4' energy: -129.297 flat angles C4'-P-C4' energy: -147.503 flat angles P-C4'-P energy: -98.402 tors. eta vs tors. theta energy: -173.024 Dist. restrs. and SS energy: 6.017 (S_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: 183 Temperature: 1.150000 Total energy: -1792.182100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.182100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.597906 (E_RNA) where: Base-Base interactions energy: -1218.318 where: short stacking energy: -519.431 Base-Backbone interact. energy: 0.127 local terms energy: -576.406742 where: bonds (distance) C4'-P energy: -95.547 bonds (distance) P-C4' energy: -129.425 flat angles C4'-P-C4' energy: -137.505 flat angles P-C4'-P energy: -80.982 tors. eta vs tors. theta energy: -132.947 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1640.113415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.113415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.927218 (E_RNA) where: Base-Base interactions energy: -1067.914 where: short stacking energy: -502.581 Base-Backbone interact. energy: 0.397 local terms energy: -588.410941 where: bonds (distance) C4'-P energy: -108.937 bonds (distance) P-C4' energy: -122.909 flat angles C4'-P-C4' energy: -143.801 flat angles P-C4'-P energy: -74.859 tors. eta vs tors. theta energy: -137.904 Dist. restrs. and SS energy: 15.814 (S_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: 183 Temperature: 1.250000 Total energy: -1470.001244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.001244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.652478 (E_RNA) where: Base-Base interactions energy: -959.182 where: short stacking energy: -419.215 Base-Backbone interact. energy: -0.381 local terms energy: -515.089986 where: bonds (distance) C4'-P energy: -108.492 bonds (distance) P-C4' energy: -119.822 flat angles C4'-P-C4' energy: -124.761 flat angles P-C4'-P energy: -63.309 tors. eta vs tors. theta energy: -98.707 Dist. restrs. and SS energy: 4.651 (S_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: -1395.393997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.393997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.288736 (E_RNA) where: Base-Base interactions energy: -887.665 where: short stacking energy: -370.402 Base-Backbone interact. energy: -1.883 local terms energy: -511.740959 where: bonds (distance) C4'-P energy: -93.252 bonds (distance) P-C4' energy: -137.234 flat angles C4'-P-C4' energy: -129.190 flat angles P-C4'-P energy: -65.558 tors. eta vs tors. theta energy: -86.506 Dist. restrs. and SS energy: 5.895 (S_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: 183 Temperature: 1.350000 Total energy: -1270.336480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.336480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.312839 (E_RNA) where: Base-Base interactions energy: -870.647 where: short stacking energy: -374.349 Base-Backbone interact. energy: 1.181 local terms energy: -424.847612 where: bonds (distance) C4'-P energy: -100.692 bonds (distance) P-C4' energy: -90.555 flat angles C4'-P-C4' energy: -108.085 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -86.971 Dist. restrs. and SS energy: 23.976 (S_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: 184 Temperature: 0.900000 Total energy: -2450.817876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.817876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.798102 (E_RNA) where: Base-Base interactions energy: -1690.332 where: short stacking energy: -701.228 Base-Backbone interact. energy: 1.329 local terms energy: -770.795251 where: bonds (distance) C4'-P energy: -133.937 bonds (distance) P-C4' energy: -150.384 flat angles C4'-P-C4' energy: -164.595 flat angles P-C4'-P energy: -104.759 tors. eta vs tors. theta energy: -217.119 Dist. restrs. and SS energy: 8.980 (S_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: 184 Temperature: 0.950000 Total energy: -2296.552334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.552334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.898139 (E_RNA) where: Base-Base interactions energy: -1545.627 where: short stacking energy: -687.512 Base-Backbone interact. energy: -2.837 local terms energy: -752.433688 where: bonds (distance) C4'-P energy: -139.228 bonds (distance) P-C4' energy: -124.214 flat angles C4'-P-C4' energy: -167.569 flat angles P-C4'-P energy: -114.184 tors. eta vs tors. theta energy: -207.239 Dist. restrs. and SS energy: 4.346 (S_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: 184 Temperature: 1.000000 Total energy: -2167.167191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.167191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.317768 (E_RNA) where: Base-Base interactions energy: -1456.244 where: short stacking energy: -611.860 Base-Backbone interact. energy: -0.423 local terms energy: -712.651164 where: bonds (distance) C4'-P energy: -135.432 bonds (distance) P-C4' energy: -134.169 flat angles C4'-P-C4' energy: -154.244 flat angles P-C4'-P energy: -102.762 tors. eta vs tors. theta energy: -186.044 Dist. restrs. and SS energy: 2.151 (S_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: 184 Temperature: 1.050000 Total energy: -2066.291915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.291915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.024305 (E_RNA) where: Base-Base interactions energy: -1381.061 where: short stacking energy: -602.314 Base-Backbone interact. energy: 0.226 local terms energy: -691.189486 where: bonds (distance) C4'-P energy: -132.433 bonds (distance) P-C4' energy: -140.215 flat angles C4'-P-C4' energy: -143.463 flat angles P-C4'-P energy: -105.273 tors. eta vs tors. theta energy: -169.806 Dist. restrs. and SS energy: 5.732 (S_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: 184 Temperature: 1.100000 Total energy: -1926.981556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.981556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.786279 (E_RNA) where: Base-Base interactions energy: -1292.039 where: short stacking energy: -574.670 Base-Backbone interact. energy: -0.972 local terms energy: -637.775680 where: bonds (distance) C4'-P energy: -128.286 bonds (distance) P-C4' energy: -119.476 flat angles C4'-P-C4' energy: -132.024 flat angles P-C4'-P energy: -89.143 tors. eta vs tors. theta energy: -168.847 Dist. restrs. and SS energy: 3.805 (S_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: 184 Temperature: 1.150000 Total energy: -1785.378847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.378847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.135550 (E_RNA) where: Base-Base interactions energy: -1190.667 where: short stacking energy: -489.572 Base-Backbone interact. energy: 2.765 local terms energy: -599.233711 where: bonds (distance) C4'-P energy: -122.006 bonds (distance) P-C4' energy: -133.167 flat angles C4'-P-C4' energy: -126.658 flat angles P-C4'-P energy: -75.996 tors. eta vs tors. theta energy: -141.407 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1565.285659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.285659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.498070 (E_RNA) where: Base-Base interactions energy: -1008.334 where: short stacking energy: -439.480 Base-Backbone interact. energy: -2.547 local terms energy: -565.616449 where: bonds (distance) C4'-P energy: -102.805 bonds (distance) P-C4' energy: -131.198 flat angles C4'-P-C4' energy: -121.623 flat angles P-C4'-P energy: -86.885 tors. eta vs tors. theta energy: -123.107 Dist. restrs. and SS energy: 11.212 (S_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: 184 Temperature: 1.250000 Total energy: -1446.986524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.986524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.528428 (E_RNA) where: Base-Base interactions energy: -963.746 where: short stacking energy: -410.429 Base-Backbone interact. energy: -6.972 local terms energy: -480.810942 where: bonds (distance) C4'-P energy: -104.560 bonds (distance) P-C4' energy: -100.317 flat angles C4'-P-C4' energy: -111.045 flat angles P-C4'-P energy: -72.569 tors. eta vs tors. theta energy: -92.319 Dist. restrs. and SS energy: 4.542 (S_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: -1432.568024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.568024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.115998 (E_RNA) where: Base-Base interactions energy: -933.777 where: short stacking energy: -375.212 Base-Backbone interact. energy: 0.417 local terms energy: -505.756261 where: bonds (distance) C4'-P energy: -113.245 bonds (distance) P-C4' energy: -130.469 flat angles C4'-P-C4' energy: -118.859 flat angles P-C4'-P energy: -75.587 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 6.548 (S_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: 184 Temperature: 1.350000 Total energy: -1229.719733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.719733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.882683 (E_RNA) where: Base-Base interactions energy: -797.369 where: short stacking energy: -346.697 Base-Backbone interact. energy: 6.211 local terms energy: -462.724279 where: bonds (distance) C4'-P energy: -104.134 bonds (distance) P-C4' energy: -103.015 flat angles C4'-P-C4' energy: -122.569 flat angles P-C4'-P energy: -67.556 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: 24.163 (S_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: 185 Temperature: 0.900000 Total energy: -2458.640108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.640108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.070170 (E_RNA) where: Base-Base interactions energy: -1709.673 where: short stacking energy: -715.816 Base-Backbone interact. energy: -3.164 local terms energy: -753.233204 where: bonds (distance) C4'-P energy: -128.404 bonds (distance) P-C4' energy: -144.875 flat angles C4'-P-C4' energy: -161.328 flat angles P-C4'-P energy: -115.021 tors. eta vs tors. theta energy: -203.605 Dist. restrs. and SS energy: 7.430 (S_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: 185 Temperature: 0.950000 Total energy: -2320.841394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.841394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.208381 (E_RNA) where: Base-Base interactions energy: -1570.520 where: short stacking energy: -686.868 Base-Backbone interact. energy: -3.527 local terms energy: -751.161691 where: bonds (distance) C4'-P energy: -131.562 bonds (distance) P-C4' energy: -131.458 flat angles C4'-P-C4' energy: -156.919 flat angles P-C4'-P energy: -117.279 tors. eta vs tors. theta energy: -213.944 Dist. restrs. and SS energy: 4.367 (S_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: 185 Temperature: 1.000000 Total energy: -2166.729556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.729556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.570839 (E_RNA) where: Base-Base interactions energy: -1469.429 where: short stacking energy: -623.596 Base-Backbone interact. energy: 2.256 local terms energy: -702.398199 where: bonds (distance) C4'-P energy: -128.272 bonds (distance) P-C4' energy: -143.553 flat angles C4'-P-C4' energy: -148.662 flat angles P-C4'-P energy: -93.192 tors. eta vs tors. theta energy: -188.719 Dist. restrs. and SS energy: 2.841 (S_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: 185 Temperature: 1.050000 Total energy: -2067.838728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.838728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.598574 (E_RNA) where: Base-Base interactions energy: -1387.918 where: short stacking energy: -617.684 Base-Backbone interact. energy: -0.079 local terms energy: -683.601112 where: bonds (distance) C4'-P energy: -131.052 bonds (distance) P-C4' energy: -122.462 flat angles C4'-P-C4' energy: -145.733 flat angles P-C4'-P energy: -99.114 tors. eta vs tors. theta energy: -185.241 Dist. restrs. and SS energy: 3.760 (S_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: 185 Temperature: 1.100000 Total energy: -1937.091107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.091107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.026316 (E_RNA) where: Base-Base interactions energy: -1311.885 where: short stacking energy: -540.514 Base-Backbone interact. energy: -0.092 local terms energy: -629.049369 where: bonds (distance) C4'-P energy: -99.877 bonds (distance) P-C4' energy: -119.656 flat angles C4'-P-C4' energy: -154.221 flat angles P-C4'-P energy: -87.176 tors. eta vs tors. theta energy: -168.119 Dist. restrs. and SS energy: 3.935 (S_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: 185 Temperature: 1.150000 Total energy: -1808.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.738813 (E_RNA) where: Base-Base interactions energy: -1189.026 where: short stacking energy: -460.672 Base-Backbone interact. energy: -3.436 local terms energy: -618.277187 where: bonds (distance) C4'-P energy: -127.601 bonds (distance) P-C4' energy: -118.232 flat angles C4'-P-C4' energy: -138.425 flat angles P-C4'-P energy: -99.728 tors. eta vs tors. theta energy: -134.290 Dist. restrs. and SS energy: 2.206 (S_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: 185 Temperature: 1.200000 Total energy: -1572.913604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.913604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.016482 (E_RNA) where: Base-Base interactions energy: -1014.582 where: short stacking energy: -439.271 Base-Backbone interact. energy: 5.303 local terms energy: -571.737082 where: bonds (distance) C4'-P energy: -104.262 bonds (distance) P-C4' energy: -134.722 flat angles C4'-P-C4' energy: -150.761 flat angles P-C4'-P energy: -79.177 tors. eta vs tors. theta energy: -102.815 Dist. restrs. and SS energy: 8.103 (S_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: 185 Temperature: 1.250000 Total energy: -1522.394205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.394205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.827347 (E_RNA) where: Base-Base interactions energy: -977.807 where: short stacking energy: -396.310 Base-Backbone interact. energy: -2.572 local terms energy: -543.448266 where: bonds (distance) C4'-P energy: -114.898 bonds (distance) P-C4' energy: -116.435 flat angles C4'-P-C4' energy: -126.310 flat angles P-C4'-P energy: -88.546 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: 1.433 (S_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: -1384.906830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.906830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.592839 (E_RNA) where: Base-Base interactions energy: -871.391 where: short stacking energy: -357.225 Base-Backbone interact. energy: -0.638 local terms energy: -515.564271 where: bonds (distance) C4'-P energy: -127.369 bonds (distance) P-C4' energy: -129.675 flat angles C4'-P-C4' energy: -120.531 flat angles P-C4'-P energy: -62.937 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: 2.686 (S_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: 185 Temperature: 1.350000 Total energy: -1272.751284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.751284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.047189 (E_RNA) where: Base-Base interactions energy: -792.051 where: short stacking energy: -350.583 Base-Backbone interact. energy: -3.724 local terms energy: -500.272623 where: bonds (distance) C4'-P energy: -107.840 bonds (distance) P-C4' energy: -121.973 flat angles C4'-P-C4' energy: -103.381 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -87.973 Dist. restrs. and SS energy: 23.296 (S_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: 186 Temperature: 0.900000 Total energy: -2476.706207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.706207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.779233 (E_RNA) where: Base-Base interactions energy: -1717.138 where: short stacking energy: -723.527 Base-Backbone interact. energy: -2.504 local terms energy: -765.137741 where: bonds (distance) C4'-P energy: -128.453 bonds (distance) P-C4' energy: -146.048 flat angles C4'-P-C4' energy: -173.720 flat angles P-C4'-P energy: -100.666 tors. eta vs tors. theta energy: -216.251 Dist. restrs. and SS energy: 8.073 (S_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: 186 Temperature: 0.950000 Total energy: -2331.031020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.031020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.960141 (E_RNA) where: Base-Base interactions energy: -1582.643 where: short stacking energy: -664.263 Base-Backbone interact. energy: -1.980 local terms energy: -750.337055 where: bonds (distance) C4'-P energy: -139.269 bonds (distance) P-C4' energy: -138.377 flat angles C4'-P-C4' energy: -152.022 flat angles P-C4'-P energy: -102.729 tors. eta vs tors. theta energy: -217.940 Dist. restrs. and SS energy: 3.929 (S_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: 186 Temperature: 1.000000 Total energy: -2154.475424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.475424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.546568 (E_RNA) where: Base-Base interactions energy: -1447.894 where: short stacking energy: -632.950 Base-Backbone interact. energy: -2.888 local terms energy: -706.764242 where: bonds (distance) C4'-P energy: -133.273 bonds (distance) P-C4' energy: -131.178 flat angles C4'-P-C4' energy: -139.773 flat angles P-C4'-P energy: -104.722 tors. eta vs tors. theta energy: -197.817 Dist. restrs. and SS energy: 3.071 (S_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: 186 Temperature: 1.050000 Total energy: -2030.880043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.880043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.955862 (E_RNA) where: Base-Base interactions energy: -1362.390 where: short stacking energy: -575.722 Base-Backbone interact. energy: 0.518 local terms energy: -675.083872 where: bonds (distance) C4'-P energy: -127.481 bonds (distance) P-C4' energy: -139.748 flat angles C4'-P-C4' energy: -132.378 flat angles P-C4'-P energy: -111.397 tors. eta vs tors. theta energy: -164.080 Dist. restrs. and SS energy: 6.076 (S_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: 186 Temperature: 1.100000 Total energy: -1922.595340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.595340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.840900 (E_RNA) where: Base-Base interactions energy: -1312.388 where: short stacking energy: -568.592 Base-Backbone interact. energy: -1.339 local terms energy: -612.113398 where: bonds (distance) C4'-P energy: -114.960 bonds (distance) P-C4' energy: -118.785 flat angles C4'-P-C4' energy: -143.242 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -151.532 Dist. restrs. and SS energy: 3.246 (S_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: 186 Temperature: 1.150000 Total energy: -1901.553945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.553945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.380597 (E_RNA) where: Base-Base interactions energy: -1285.823 where: short stacking energy: -546.985 Base-Backbone interact. energy: -1.926 local terms energy: -615.631777 where: bonds (distance) C4'-P energy: -113.028 bonds (distance) P-C4' energy: -117.227 flat angles C4'-P-C4' energy: -147.205 flat angles P-C4'-P energy: -92.468 tors. eta vs tors. theta energy: -145.704 Dist. restrs. and SS energy: 1.827 (S_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: -1625.213452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.213452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.807050 (E_RNA) where: Base-Base interactions energy: -1063.111 where: short stacking energy: -438.369 Base-Backbone interact. energy: -0.069 local terms energy: -567.626287 where: bonds (distance) C4'-P energy: -110.832 bonds (distance) P-C4' energy: -118.147 flat angles C4'-P-C4' energy: -125.128 flat angles P-C4'-P energy: -84.120 tors. eta vs tors. theta energy: -129.399 Dist. restrs. and SS energy: 5.594 (S_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: 186 Temperature: 1.250000 Total energy: -1548.342677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.342677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.926948 (E_RNA) where: Base-Base interactions energy: -1014.341 where: short stacking energy: -450.192 Base-Backbone interact. energy: -3.584 local terms energy: -537.001906 where: bonds (distance) C4'-P energy: -101.976 bonds (distance) P-C4' energy: -111.484 flat angles C4'-P-C4' energy: -116.973 flat angles P-C4'-P energy: -81.531 tors. eta vs tors. theta energy: -125.038 Dist. restrs. and SS energy: 6.584 (S_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: -1371.496826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.496826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.539214 (E_RNA) where: Base-Base interactions energy: -908.203 where: short stacking energy: -369.259 Base-Backbone interact. energy: -1.317 local terms energy: -484.019249 where: bonds (distance) C4'-P energy: -104.124 bonds (distance) P-C4' energy: -121.328 flat angles C4'-P-C4' energy: -119.687 flat angles P-C4'-P energy: -70.608 tors. eta vs tors. theta energy: -68.273 Dist. restrs. and SS energy: 22.042 (S_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: 186 Temperature: 1.350000 Total energy: -1262.008953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.008953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.526054 (E_RNA) where: Base-Base interactions energy: -805.595 where: short stacking energy: -363.046 Base-Backbone interact. energy: -1.213 local terms energy: -479.718345 where: bonds (distance) C4'-P energy: -98.212 bonds (distance) P-C4' energy: -118.378 flat angles C4'-P-C4' energy: -107.035 flat angles P-C4'-P energy: -77.692 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: 24.517 (S_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: 187 Temperature: 0.900000 Total energy: -2451.980069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.980069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.350307 (E_RNA) where: Base-Base interactions energy: -1699.206 where: short stacking energy: -696.919 Base-Backbone interact. energy: -5.170 local terms energy: -754.974600 where: bonds (distance) C4'-P energy: -144.846 bonds (distance) P-C4' energy: -130.417 flat angles C4'-P-C4' energy: -159.904 flat angles P-C4'-P energy: -106.349 tors. eta vs tors. theta energy: -213.459 Dist. restrs. and SS energy: 7.370 (S_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: 187 Temperature: 0.950000 Total energy: -2299.790004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.790004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.374186 (E_RNA) where: Base-Base interactions energy: -1602.077 where: short stacking energy: -703.117 Base-Backbone interact. energy: 3.921 local terms energy: -705.218055 where: bonds (distance) C4'-P energy: -122.223 bonds (distance) P-C4' energy: -136.673 flat angles C4'-P-C4' energy: -142.111 flat angles P-C4'-P energy: -91.236 tors. eta vs tors. theta energy: -212.976 Dist. restrs. and SS energy: 3.584 (S_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: 187 Temperature: 1.000000 Total energy: -2153.911923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.911923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.349539 (E_RNA) where: Base-Base interactions energy: -1425.663 where: short stacking energy: -636.266 Base-Backbone interact. energy: -2.660 local terms energy: -727.026657 where: bonds (distance) C4'-P energy: -133.389 bonds (distance) P-C4' energy: -143.522 flat angles C4'-P-C4' energy: -153.591 flat angles P-C4'-P energy: -90.497 tors. eta vs tors. theta energy: -206.029 Dist. restrs. and SS energy: 1.438 (S_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: 187 Temperature: 1.050000 Total energy: -2041.101120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.101120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.274841 (E_RNA) where: Base-Base interactions energy: -1398.467 where: short stacking energy: -571.332 Base-Backbone interact. energy: -3.436 local terms energy: -645.371775 where: bonds (distance) C4'-P energy: -120.810 bonds (distance) P-C4' energy: -137.616 flat angles C4'-P-C4' energy: -137.462 flat angles P-C4'-P energy: -83.619 tors. eta vs tors. theta energy: -165.864 Dist. restrs. and SS energy: 6.174 (S_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: 187 Temperature: 1.100000 Total energy: -1912.990379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.990379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.729256 (E_RNA) where: Base-Base interactions energy: -1294.030 where: short stacking energy: -543.302 Base-Backbone interact. energy: -2.044 local terms energy: -619.655599 where: bonds (distance) C4'-P energy: -103.886 bonds (distance) P-C4' energy: -122.515 flat angles C4'-P-C4' energy: -144.644 flat angles P-C4'-P energy: -80.131 tors. eta vs tors. theta energy: -168.480 Dist. restrs. and SS energy: 2.739 (S_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: 187 Temperature: 1.150000 Total energy: -1841.415023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.415023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.864513 (E_RNA) where: Base-Base interactions energy: -1241.343 where: short stacking energy: -515.739 Base-Backbone interact. energy: 1.098 local terms energy: -602.619131 where: bonds (distance) C4'-P energy: -120.789 bonds (distance) P-C4' energy: -96.590 flat angles C4'-P-C4' energy: -154.716 flat angles P-C4'-P energy: -82.225 tors. eta vs tors. theta energy: -148.299 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1630.612117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.612117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.151283 (E_RNA) where: Base-Base interactions energy: -1017.973 where: short stacking energy: -465.557 Base-Backbone interact. energy: 0.604 local terms energy: -621.781892 where: bonds (distance) C4'-P energy: -114.483 bonds (distance) P-C4' energy: -124.790 flat angles C4'-P-C4' energy: -157.605 flat angles P-C4'-P energy: -80.474 tors. eta vs tors. theta energy: -144.431 Dist. restrs. and SS energy: 8.539 (S_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: 187 Temperature: 1.250000 Total energy: -1449.540756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.540756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.017437 (E_RNA) where: Base-Base interactions energy: -960.124 where: short stacking energy: -407.975 Base-Backbone interact. energy: 0.641 local terms energy: -495.535142 where: bonds (distance) C4'-P energy: -119.119 bonds (distance) P-C4' energy: -96.709 flat angles C4'-P-C4' energy: -112.106 flat angles P-C4'-P energy: -75.368 tors. eta vs tors. theta energy: -92.234 Dist. restrs. and SS energy: 5.477 (S_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: -1399.349511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.349511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.691351 (E_RNA) where: Base-Base interactions energy: -928.972 where: short stacking energy: -383.016 Base-Backbone interact. energy: -1.559 local terms energy: -477.160459 where: bonds (distance) C4'-P energy: -110.971 bonds (distance) P-C4' energy: -101.786 flat angles C4'-P-C4' energy: -114.218 flat angles P-C4'-P energy: -59.232 tors. eta vs tors. theta energy: -90.953 Dist. restrs. and SS energy: 8.342 (S_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: 187 Temperature: 1.350000 Total energy: -1276.123365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.123365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.990881 (E_RNA) where: Base-Base interactions energy: -844.164 where: short stacking energy: -371.276 Base-Backbone interact. energy: 8.213 local terms energy: -467.040219 where: bonds (distance) C4'-P energy: -83.642 bonds (distance) P-C4' energy: -123.967 flat angles C4'-P-C4' energy: -91.594 flat angles P-C4'-P energy: -79.353 tors. eta vs tors. theta energy: -88.485 Dist. restrs. and SS energy: 26.868 (S_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: 188 Temperature: 0.900000 Total energy: -2444.911806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.911806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.634146 (E_RNA) where: Base-Base interactions energy: -1688.643 where: short stacking energy: -701.966 Base-Backbone interact. energy: -4.945 local terms energy: -761.046147 where: bonds (distance) C4'-P energy: -138.349 bonds (distance) P-C4' energy: -139.119 flat angles C4'-P-C4' energy: -161.242 flat angles P-C4'-P energy: -111.984 tors. eta vs tors. theta energy: -210.353 Dist. restrs. and SS energy: 9.722 (S_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: 188 Temperature: 0.950000 Total energy: -2341.692622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.692622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.187182 (E_RNA) where: Base-Base interactions energy: -1611.037 where: short stacking energy: -682.511 Base-Backbone interact. energy: 1.206 local terms energy: -735.355800 where: bonds (distance) C4'-P energy: -128.623 bonds (distance) P-C4' energy: -138.664 flat angles C4'-P-C4' energy: -160.755 flat angles P-C4'-P energy: -94.311 tors. eta vs tors. theta energy: -213.003 Dist. restrs. and SS energy: 3.495 (S_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: 188 Temperature: 1.000000 Total energy: -2154.893221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.893221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.263544 (E_RNA) where: Base-Base interactions energy: -1434.190 where: short stacking energy: -624.876 Base-Backbone interact. energy: -3.247 local terms energy: -719.825685 where: bonds (distance) C4'-P energy: -130.963 bonds (distance) P-C4' energy: -142.821 flat angles C4'-P-C4' energy: -149.059 flat angles P-C4'-P energy: -99.803 tors. eta vs tors. theta energy: -197.180 Dist. restrs. and SS energy: 2.370 (S_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: 188 Temperature: 1.050000 Total energy: -2027.066795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.066795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.332840 (E_RNA) where: Base-Base interactions energy: -1354.970 where: short stacking energy: -584.484 Base-Backbone interact. energy: -5.601 local terms energy: -672.761298 where: bonds (distance) C4'-P energy: -135.685 bonds (distance) P-C4' energy: -125.732 flat angles C4'-P-C4' energy: -150.235 flat angles P-C4'-P energy: -93.991 tors. eta vs tors. theta energy: -167.119 Dist. restrs. and SS energy: 6.266 (S_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: 188 Temperature: 1.100000 Total energy: -1846.605150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.605150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.146530 (E_RNA) where: Base-Base interactions energy: -1224.777 where: short stacking energy: -537.819 Base-Backbone interact. energy: -2.214 local terms energy: -623.156252 where: bonds (distance) C4'-P energy: -120.837 bonds (distance) P-C4' energy: -124.059 flat angles C4'-P-C4' energy: -151.312 flat angles P-C4'-P energy: -73.243 tors. eta vs tors. theta energy: -153.705 Dist. restrs. and SS energy: 3.541 (S_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: 188 Temperature: 1.150000 Total energy: -1783.033545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.033545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.974855 (E_RNA) where: Base-Base interactions energy: -1191.832 where: short stacking energy: -533.252 Base-Backbone interact. energy: -1.675 local terms energy: -595.468556 where: bonds (distance) C4'-P energy: -115.626 bonds (distance) P-C4' energy: -112.154 flat angles C4'-P-C4' energy: -135.906 flat angles P-C4'-P energy: -83.069 tors. eta vs tors. theta energy: -148.714 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1592.810310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.810310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.479846 (E_RNA) where: Base-Base interactions energy: -1079.525 where: short stacking energy: -450.245 Base-Backbone interact. energy: -2.198 local terms energy: -516.757263 where: bonds (distance) C4'-P energy: -104.089 bonds (distance) P-C4' energy: -104.761 flat angles C4'-P-C4' energy: -130.997 flat angles P-C4'-P energy: -79.054 tors. eta vs tors. theta energy: -97.857 Dist. restrs. and SS energy: 5.670 (S_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: 188 Temperature: 1.250000 Total energy: -1459.921643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.921643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.717895 (E_RNA) where: Base-Base interactions energy: -920.873 where: short stacking energy: -375.315 Base-Backbone interact. energy: -1.035 local terms energy: -541.809567 where: bonds (distance) C4'-P energy: -108.121 bonds (distance) P-C4' energy: -122.238 flat angles C4'-P-C4' energy: -126.761 flat angles P-C4'-P energy: -93.194 tors. eta vs tors. theta energy: -91.496 Dist. restrs. and SS energy: 3.796 (S_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: -1370.049687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.049687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.198518 (E_RNA) where: Base-Base interactions energy: -911.707 where: short stacking energy: -370.016 Base-Backbone interact. energy: -1.788 local terms energy: -460.703518 where: bonds (distance) C4'-P energy: -97.420 bonds (distance) P-C4' energy: -110.361 flat angles C4'-P-C4' energy: -103.396 flat angles P-C4'-P energy: -77.452 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: 4.149 (S_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: 188 Temperature: 1.350000 Total energy: -1288.792715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.792715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.319480 (E_RNA) where: Base-Base interactions energy: -834.421 where: short stacking energy: -368.219 Base-Backbone interact. energy: 2.041 local terms energy: -470.939212 where: bonds (distance) C4'-P energy: -101.338 bonds (distance) P-C4' energy: -115.728 flat angles C4'-P-C4' energy: -103.561 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -86.928 Dist. restrs. and SS energy: 14.527 (S_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: 189 Temperature: 0.900000 Total energy: -2427.450702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.450702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.983437 (E_RNA) where: Base-Base interactions energy: -1662.530 where: short stacking energy: -690.539 Base-Backbone interact. energy: 0.140 local terms energy: -772.593503 where: bonds (distance) C4'-P energy: -149.640 bonds (distance) P-C4' energy: -141.753 flat angles C4'-P-C4' energy: -159.621 flat angles P-C4'-P energy: -118.107 tors. eta vs tors. theta energy: -203.472 Dist. restrs. and SS energy: 7.533 (S_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: 189 Temperature: 0.950000 Total energy: -2311.926531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.926531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.494030 (E_RNA) where: Base-Base interactions energy: -1569.678 where: short stacking energy: -662.063 Base-Backbone interact. energy: -5.608 local terms energy: -741.208148 where: bonds (distance) C4'-P energy: -126.537 bonds (distance) P-C4' energy: -146.298 flat angles C4'-P-C4' energy: -163.035 flat angles P-C4'-P energy: -107.117 tors. eta vs tors. theta energy: -198.222 Dist. restrs. and SS energy: 4.567 (S_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: 189 Temperature: 1.000000 Total energy: -2159.718178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.718178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.948835 (E_RNA) where: Base-Base interactions energy: -1445.607 where: short stacking energy: -626.635 Base-Backbone interact. energy: -2.459 local terms energy: -713.882499 where: bonds (distance) C4'-P energy: -116.682 bonds (distance) P-C4' energy: -137.354 flat angles C4'-P-C4' energy: -160.402 flat angles P-C4'-P energy: -95.268 tors. eta vs tors. theta energy: -204.177 Dist. restrs. and SS energy: 2.231 (S_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: 189 Temperature: 1.050000 Total energy: -2032.450787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.450787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.713511 (E_RNA) where: Base-Base interactions energy: -1373.320 where: short stacking energy: -595.258 Base-Backbone interact. energy: -2.364 local terms energy: -665.029022 where: bonds (distance) C4'-P energy: -129.692 bonds (distance) P-C4' energy: -133.209 flat angles C4'-P-C4' energy: -142.975 flat angles P-C4'-P energy: -93.139 tors. eta vs tors. theta energy: -166.014 Dist. restrs. and SS energy: 8.263 (S_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: 189 Temperature: 1.100000 Total energy: -1927.359265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.359265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.784865 (E_RNA) where: Base-Base interactions energy: -1293.789 where: short stacking energy: -566.463 Base-Backbone interact. energy: 0.974 local terms energy: -637.970092 where: bonds (distance) C4'-P energy: -126.195 bonds (distance) P-C4' energy: -112.629 flat angles C4'-P-C4' energy: -137.022 flat angles P-C4'-P energy: -81.080 tors. eta vs tors. theta energy: -181.044 Dist. restrs. and SS energy: 3.426 (S_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: 189 Temperature: 1.150000 Total energy: -1834.329603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.329603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.330170 (E_RNA) where: Base-Base interactions energy: -1213.669 where: short stacking energy: -518.987 Base-Backbone interact. energy: -3.116 local terms energy: -619.544972 where: bonds (distance) C4'-P energy: -118.036 bonds (distance) P-C4' energy: -130.984 flat angles C4'-P-C4' energy: -128.977 flat angles P-C4'-P energy: -96.793 tors. eta vs tors. theta energy: -144.754 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1613.954693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.954693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.140508 (E_RNA) where: Base-Base interactions energy: -1058.924 where: short stacking energy: -441.840 Base-Backbone interact. energy: -2.016 local terms energy: -559.200686 where: bonds (distance) C4'-P energy: -113.787 bonds (distance) P-C4' energy: -109.852 flat angles C4'-P-C4' energy: -116.753 flat angles P-C4'-P energy: -88.758 tors. eta vs tors. theta energy: -130.051 Dist. restrs. and SS energy: 6.186 (S_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: 189 Temperature: 1.250000 Total energy: -1472.208444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.208444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.081794 (E_RNA) where: Base-Base interactions energy: -968.428 where: short stacking energy: -433.594 Base-Backbone interact. energy: 2.923 local terms energy: -513.576907 where: bonds (distance) C4'-P energy: -118.993 bonds (distance) P-C4' energy: -103.207 flat angles C4'-P-C4' energy: -125.111 flat angles P-C4'-P energy: -64.576 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: 6.873 (S_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: -1364.325410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.325410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.258648 (E_RNA) where: Base-Base interactions energy: -890.727 where: short stacking energy: -369.920 Base-Backbone interact. energy: -1.501 local terms energy: -479.030418 where: bonds (distance) C4'-P energy: -98.859 bonds (distance) P-C4' energy: -108.344 flat angles C4'-P-C4' energy: -117.914 flat angles P-C4'-P energy: -73.088 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: 6.933 (S_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: 189 Temperature: 1.350000 Total energy: -1304.364409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.364409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.560332 (E_RNA) where: Base-Base interactions energy: -811.114 where: short stacking energy: -345.763 Base-Backbone interact. energy: -1.161 local terms energy: -505.285184 where: bonds (distance) C4'-P energy: -108.009 bonds (distance) P-C4' energy: -124.177 flat angles C4'-P-C4' energy: -114.317 flat angles P-C4'-P energy: -73.620 tors. eta vs tors. theta energy: -85.162 Dist. restrs. and SS energy: 13.196 (S_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: 190 Temperature: 0.900000 Total energy: -2412.483893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.483893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.053130 (E_RNA) where: Base-Base interactions energy: -1658.558 where: short stacking energy: -674.948 Base-Backbone interact. energy: -1.372 local terms energy: -761.123134 where: bonds (distance) C4'-P energy: -148.531 bonds (distance) P-C4' energy: -146.007 flat angles C4'-P-C4' energy: -160.649 flat angles P-C4'-P energy: -108.995 tors. eta vs tors. theta energy: -196.942 Dist. restrs. and SS energy: 8.569 (S_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: 190 Temperature: 0.950000 Total energy: -2309.252918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.252918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.827528 (E_RNA) where: Base-Base interactions energy: -1586.736 where: short stacking energy: -672.474 Base-Backbone interact. energy: -2.626 local terms energy: -723.466109 where: bonds (distance) C4'-P energy: -123.754 bonds (distance) P-C4' energy: -128.556 flat angles C4'-P-C4' energy: -160.733 flat angles P-C4'-P energy: -101.434 tors. eta vs tors. theta energy: -208.990 Dist. restrs. and SS energy: 3.575 (S_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: 190 Temperature: 1.000000 Total energy: -2156.997782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.997782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.120219 (E_RNA) where: Base-Base interactions energy: -1449.653 where: short stacking energy: -640.143 Base-Backbone interact. energy: -1.432 local terms energy: -708.035309 where: bonds (distance) C4'-P energy: -124.526 bonds (distance) P-C4' energy: -129.644 flat angles C4'-P-C4' energy: -155.094 flat angles P-C4'-P energy: -107.283 tors. eta vs tors. theta energy: -191.488 Dist. restrs. and SS energy: 2.122 (S_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: 190 Temperature: 1.050000 Total energy: -2029.821807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.821807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.585187 (E_RNA) where: Base-Base interactions energy: -1365.644 where: short stacking energy: -593.028 Base-Backbone interact. energy: 1.018 local terms energy: -671.959159 where: bonds (distance) C4'-P energy: -135.955 bonds (distance) P-C4' energy: -136.092 flat angles C4'-P-C4' energy: -141.637 flat angles P-C4'-P energy: -88.579 tors. eta vs tors. theta energy: -169.696 Dist. restrs. and SS energy: 6.763 (S_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: 190 Temperature: 1.100000 Total energy: -1889.151543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.151543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.144686 (E_RNA) where: Base-Base interactions energy: -1278.300 where: short stacking energy: -532.303 Base-Backbone interact. energy: 2.063 local terms energy: -616.908254 where: bonds (distance) C4'-P energy: -123.373 bonds (distance) P-C4' energy: -136.691 flat angles C4'-P-C4' energy: -139.727 flat angles P-C4'-P energy: -75.988 tors. eta vs tors. theta energy: -141.129 Dist. restrs. and SS energy: 3.993 (S_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: 190 Temperature: 1.150000 Total energy: -1839.291657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.291657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.798890 (E_RNA) where: Base-Base interactions energy: -1236.976 where: short stacking energy: -522.618 Base-Backbone interact. energy: -0.451 local terms energy: -605.372369 where: bonds (distance) C4'-P energy: -103.790 bonds (distance) P-C4' energy: -115.141 flat angles C4'-P-C4' energy: -140.396 flat angles P-C4'-P energy: -91.501 tors. eta vs tors. theta energy: -154.544 Dist. restrs. and SS energy: 3.507 (S_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: 190 Temperature: 1.200000 Total energy: -1549.931721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.931721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.479795 (E_RNA) where: Base-Base interactions energy: -1012.831 where: short stacking energy: -454.065 Base-Backbone interact. energy: 1.942 local terms energy: -544.590529 where: bonds (distance) C4'-P energy: -118.102 bonds (distance) P-C4' energy: -118.617 flat angles C4'-P-C4' energy: -132.899 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -114.119 Dist. restrs. and SS energy: 5.548 (S_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: 190 Temperature: 1.250000 Total energy: -1552.427875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.427875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.832768 (E_RNA) where: Base-Base interactions energy: -1040.304 where: short stacking energy: -424.805 Base-Backbone interact. energy: 0.548 local terms energy: -520.076655 where: bonds (distance) C4'-P energy: -108.846 bonds (distance) P-C4' energy: -110.315 flat angles C4'-P-C4' energy: -119.358 flat angles P-C4'-P energy: -82.121 tors. eta vs tors. theta energy: -99.438 Dist. restrs. and SS energy: 7.405 (S_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: 190 Temperature: 1.300000 Total energy: -1361.402614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.402614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.453742 (E_RNA) where: Base-Base interactions energy: -910.700 where: short stacking energy: -407.797 Base-Backbone interact. energy: 5.362 local terms energy: -465.115728 where: bonds (distance) C4'-P energy: -120.546 bonds (distance) P-C4' energy: -112.278 flat angles C4'-P-C4' energy: -92.816 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -105.100 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1305.039944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.039944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.766513 (E_RNA) where: Base-Base interactions energy: -848.122 where: short stacking energy: -353.464 Base-Backbone interact. energy: -3.262 local terms energy: -462.382795 where: bonds (distance) C4'-P energy: -102.726 bonds (distance) P-C4' energy: -111.530 flat angles C4'-P-C4' energy: -117.801 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -77.507 Dist. restrs. and SS energy: 8.727 (S_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: 191 Temperature: 0.900000 Total energy: -2402.400163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.400163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.286935 (E_RNA) where: Base-Base interactions energy: -1642.432 where: short stacking energy: -717.707 Base-Backbone interact. energy: -0.097 local terms energy: -767.758006 where: bonds (distance) C4'-P energy: -148.930 bonds (distance) P-C4' energy: -141.453 flat angles C4'-P-C4' energy: -153.191 flat angles P-C4'-P energy: -107.773 tors. eta vs tors. theta energy: -216.411 Dist. restrs. and SS energy: 7.887 (S_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: -2290.153203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.153203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.878855 (E_RNA) where: Base-Base interactions energy: -1574.811 where: short stacking energy: -680.033 Base-Backbone interact. energy: -3.539 local terms energy: -716.528094 where: bonds (distance) C4'-P energy: -135.336 bonds (distance) P-C4' energy: -128.994 flat angles C4'-P-C4' energy: -148.075 flat angles P-C4'-P energy: -99.676 tors. eta vs tors. theta energy: -204.447 Dist. restrs. and SS energy: 4.726 (S_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: 191 Temperature: 1.000000 Total energy: -2141.583956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.583956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.085577 (E_RNA) where: Base-Base interactions energy: -1441.625 where: short stacking energy: -625.935 Base-Backbone interact. energy: -1.562 local terms energy: -699.899093 where: bonds (distance) C4'-P energy: -131.516 bonds (distance) P-C4' energy: -130.708 flat angles C4'-P-C4' energy: -148.391 flat angles P-C4'-P energy: -101.925 tors. eta vs tors. theta energy: -187.359 Dist. restrs. and SS energy: 1.502 (S_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: 191 Temperature: 1.050000 Total energy: -2037.778377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.778377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.828487 (E_RNA) where: Base-Base interactions energy: -1391.701 where: short stacking energy: -592.714 Base-Backbone interact. energy: 0.896 local terms energy: -654.023647 where: bonds (distance) C4'-P energy: -133.077 bonds (distance) P-C4' energy: -134.364 flat angles C4'-P-C4' energy: -146.045 flat angles P-C4'-P energy: -84.341 tors. eta vs tors. theta energy: -156.197 Dist. restrs. and SS energy: 7.050 (S_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: 191 Temperature: 1.100000 Total energy: -1906.798937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.798937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.389781 (E_RNA) where: Base-Base interactions energy: -1271.406 where: short stacking energy: -552.020 Base-Backbone interact. energy: 1.428 local terms energy: -644.411622 where: bonds (distance) C4'-P energy: -118.942 bonds (distance) P-C4' energy: -136.661 flat angles C4'-P-C4' energy: -139.288 flat angles P-C4'-P energy: -93.334 tors. eta vs tors. theta energy: -156.186 Dist. restrs. and SS energy: 7.591 (S_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: 191 Temperature: 1.150000 Total energy: -1813.401918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.401918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.979698 (E_RNA) where: Base-Base interactions energy: -1220.127 where: short stacking energy: -504.625 Base-Backbone interact. energy: -0.651 local terms energy: -595.201951 where: bonds (distance) C4'-P energy: -113.475 bonds (distance) P-C4' energy: -115.675 flat angles C4'-P-C4' energy: -139.560 flat angles P-C4'-P energy: -77.716 tors. eta vs tors. theta energy: -148.776 Dist. restrs. and SS energy: 2.578 (S_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: 191 Temperature: 1.200000 Total energy: -1574.540474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.540474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.279969 (E_RNA) where: Base-Base interactions energy: -993.693 where: short stacking energy: -455.509 Base-Backbone interact. energy: 3.416 local terms energy: -589.002703 where: bonds (distance) C4'-P energy: -114.812 bonds (distance) P-C4' energy: -132.280 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -76.322 tors. eta vs tors. theta energy: -127.947 Dist. restrs. and SS energy: 4.739 (S_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: 191 Temperature: 1.250000 Total energy: -1510.245681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.245681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.010874 (E_RNA) where: Base-Base interactions energy: -988.587 where: short stacking energy: -423.240 Base-Backbone interact. energy: 0.980 local terms energy: -531.403821 where: bonds (distance) C4'-P energy: -119.605 bonds (distance) P-C4' energy: -114.032 flat angles C4'-P-C4' energy: -125.490 flat angles P-C4'-P energy: -74.575 tors. eta vs tors. theta energy: -97.702 Dist. restrs. and SS energy: 8.765 (S_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: 191 Temperature: 1.300000 Total energy: -1375.325781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.325781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.790525 (E_RNA) where: Base-Base interactions energy: -890.634 where: short stacking energy: -403.100 Base-Backbone interact. energy: -3.406 local terms energy: -492.750721 where: bonds (distance) C4'-P energy: -104.781 bonds (distance) P-C4' energy: -104.918 flat angles C4'-P-C4' energy: -131.620 flat angles P-C4'-P energy: -59.410 tors. eta vs tors. theta energy: -92.021 Dist. restrs. and SS energy: 11.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1302.976141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.976141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.195792 (E_RNA) where: Base-Base interactions energy: -849.569 where: short stacking energy: -342.703 Base-Backbone interact. energy: 1.455 local terms energy: -461.081909 where: bonds (distance) C4'-P energy: -86.690 bonds (distance) P-C4' energy: -117.827 flat angles C4'-P-C4' energy: -117.432 flat angles P-C4'-P energy: -65.545 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: 6.220 (S_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: 192 Temperature: 0.900000 Total energy: -2450.404384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.404384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.903781 (E_RNA) where: Base-Base interactions energy: -1682.931 where: short stacking energy: -731.177 Base-Backbone interact. energy: -1.085 local terms energy: -773.887903 where: bonds (distance) C4'-P energy: -144.928 bonds (distance) P-C4' energy: -130.252 flat angles C4'-P-C4' energy: -167.453 flat angles P-C4'-P energy: -104.377 tors. eta vs tors. theta energy: -226.879 Dist. restrs. and SS energy: 7.499 (S_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: -2302.818284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.818284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.400182 (E_RNA) where: Base-Base interactions energy: -1580.059 where: short stacking energy: -694.411 Base-Backbone interact. energy: -0.057 local terms energy: -726.284009 where: bonds (distance) C4'-P energy: -135.708 bonds (distance) P-C4' energy: -129.734 flat angles C4'-P-C4' energy: -144.329 flat angles P-C4'-P energy: -102.452 tors. eta vs tors. theta energy: -214.060 Dist. restrs. and SS energy: 3.582 (S_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: 192 Temperature: 1.000000 Total energy: -2187.968131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.968131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.051497 (E_RNA) where: Base-Base interactions energy: -1472.892 where: short stacking energy: -646.340 Base-Backbone interact. energy: -2.090 local terms energy: -714.069381 where: bonds (distance) C4'-P energy: -124.292 bonds (distance) P-C4' energy: -126.426 flat angles C4'-P-C4' energy: -155.753 flat angles P-C4'-P energy: -109.137 tors. eta vs tors. theta energy: -198.462 Dist. restrs. and SS energy: 1.083 (S_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: 192 Temperature: 1.050000 Total energy: -2053.660180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.660180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.872124 (E_RNA) where: Base-Base interactions energy: -1410.697 where: short stacking energy: -601.684 Base-Backbone interact. energy: 1.083 local terms energy: -649.258048 where: bonds (distance) C4'-P energy: -130.997 bonds (distance) P-C4' energy: -129.257 flat angles C4'-P-C4' energy: -136.697 flat angles P-C4'-P energy: -79.258 tors. eta vs tors. theta energy: -173.049 Dist. restrs. and SS energy: 5.212 (S_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: 192 Temperature: 1.100000 Total energy: -1883.232243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.232243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.310408 (E_RNA) where: Base-Base interactions energy: -1283.513 where: short stacking energy: -561.789 Base-Backbone interact. energy: -3.447 local terms energy: -602.350332 where: bonds (distance) C4'-P energy: -120.881 bonds (distance) P-C4' energy: -119.966 flat angles C4'-P-C4' energy: -123.723 flat angles P-C4'-P energy: -83.833 tors. eta vs tors. theta energy: -153.947 Dist. restrs. and SS energy: 6.078 (S_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: 192 Temperature: 1.150000 Total energy: -1881.722309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.722309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.451532 (E_RNA) where: Base-Base interactions energy: -1271.589 where: short stacking energy: -517.650 Base-Backbone interact. energy: -0.964 local terms energy: -610.898349 where: bonds (distance) C4'-P energy: -122.915 bonds (distance) P-C4' energy: -107.933 flat angles C4'-P-C4' energy: -141.310 flat angles P-C4'-P energy: -96.152 tors. eta vs tors. theta energy: -142.589 Dist. restrs. and SS energy: 1.729 (S_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: 192 Temperature: 1.200000 Total energy: -1589.964830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.964830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.629919 (E_RNA) where: Base-Base interactions energy: -1029.967 where: short stacking energy: -483.568 Base-Backbone interact. energy: 1.038 local terms energy: -568.700618 where: bonds (distance) C4'-P energy: -126.190 bonds (distance) P-C4' energy: -125.672 flat angles C4'-P-C4' energy: -133.888 flat angles P-C4'-P energy: -60.652 tors. eta vs tors. theta energy: -122.299 Dist. restrs. and SS energy: 7.665 (S_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: 192 Temperature: 1.250000 Total energy: -1535.841092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.697474 (E_RNA) where: Base-Base interactions energy: -1010.818 where: short stacking energy: -432.654 Base-Backbone interact. energy: 2.886 local terms energy: -534.766130 where: bonds (distance) C4'-P energy: -105.914 bonds (distance) P-C4' energy: -122.240 flat angles C4'-P-C4' energy: -126.919 flat angles P-C4'-P energy: -68.011 tors. eta vs tors. theta energy: -111.681 Dist. restrs. and SS energy: 6.856 (S_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: -1318.567636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.567636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.404537 (E_RNA) where: Base-Base interactions energy: -876.780 where: short stacking energy: -387.562 Base-Backbone interact. energy: 0.909 local terms energy: -460.533327 where: bonds (distance) C4'-P energy: -116.098 bonds (distance) P-C4' energy: -87.086 flat angles C4'-P-C4' energy: -119.536 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -84.967 Dist. restrs. and SS energy: 17.837 (S_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: 192 Temperature: 1.350000 Total energy: -1302.108062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.108062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.812222 (E_RNA) where: Base-Base interactions energy: -843.826 where: short stacking energy: -365.983 Base-Backbone interact. energy: 4.061 local terms energy: -467.047159 where: bonds (distance) C4'-P energy: -87.443 bonds (distance) P-C4' energy: -117.383 flat angles C4'-P-C4' energy: -118.508 flat angles P-C4'-P energy: -63.540 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 4.704 (S_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: 193 Temperature: 0.900000 Total energy: -2415.262422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.262422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.087356 (E_RNA) where: Base-Base interactions energy: -1673.349 where: short stacking energy: -702.956 Base-Backbone interact. energy: -4.951 local terms energy: -747.787351 where: bonds (distance) C4'-P energy: -126.283 bonds (distance) P-C4' energy: -135.662 flat angles C4'-P-C4' energy: -161.118 flat angles P-C4'-P energy: -109.096 tors. eta vs tors. theta energy: -215.628 Dist. restrs. and SS energy: 10.825 (S_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: -2298.283615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.283615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.820018 (E_RNA) where: Base-Base interactions energy: -1565.729 where: short stacking energy: -706.359 Base-Backbone interact. energy: -3.065 local terms energy: -734.025708 where: bonds (distance) C4'-P energy: -114.360 bonds (distance) P-C4' energy: -147.622 flat angles C4'-P-C4' energy: -144.392 flat angles P-C4'-P energy: -106.791 tors. eta vs tors. theta energy: -220.861 Dist. restrs. and SS energy: 4.536 (S_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: 193 Temperature: 1.000000 Total energy: -2151.183083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.183083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.257929 (E_RNA) where: Base-Base interactions energy: -1418.350 where: short stacking energy: -602.498 Base-Backbone interact. energy: -4.233 local terms energy: -730.674905 where: bonds (distance) C4'-P energy: -121.915 bonds (distance) P-C4' energy: -145.740 flat angles C4'-P-C4' energy: -161.857 flat angles P-C4'-P energy: -105.405 tors. eta vs tors. theta energy: -195.758 Dist. restrs. and SS energy: 2.075 (S_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: 193 Temperature: 1.050000 Total energy: -2036.980976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.980976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.405056 (E_RNA) where: Base-Base interactions energy: -1394.440 where: short stacking energy: -573.204 Base-Backbone interact. energy: -1.532 local terms energy: -646.433498 where: bonds (distance) C4'-P energy: -121.021 bonds (distance) P-C4' energy: -111.222 flat angles C4'-P-C4' energy: -140.496 flat angles P-C4'-P energy: -101.683 tors. eta vs tors. theta energy: -172.012 Dist. restrs. and SS energy: 5.424 (S_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: 193 Temperature: 1.100000 Total energy: -1901.659394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.659394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.710807 (E_RNA) where: Base-Base interactions energy: -1270.773 where: short stacking energy: -563.595 Base-Backbone interact. energy: -2.011 local terms energy: -634.927517 where: bonds (distance) C4'-P energy: -124.846 bonds (distance) P-C4' energy: -117.468 flat angles C4'-P-C4' energy: -145.067 flat angles P-C4'-P energy: -89.707 tors. eta vs tors. theta energy: -157.838 Dist. restrs. and SS energy: 6.051 (S_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: 193 Temperature: 1.150000 Total energy: -1844.809277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.809277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.146181 (E_RNA) where: Base-Base interactions energy: -1260.204 where: short stacking energy: -529.027 Base-Backbone interact. energy: -2.220 local terms energy: -585.721931 where: bonds (distance) C4'-P energy: -97.253 bonds (distance) P-C4' energy: -116.424 flat angles C4'-P-C4' energy: -135.498 flat angles P-C4'-P energy: -72.306 tors. eta vs tors. theta energy: -164.240 Dist. restrs. and SS energy: 3.337 (S_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: 193 Temperature: 1.200000 Total energy: -1624.313144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.313144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.714965 (E_RNA) where: Base-Base interactions energy: -1085.751 where: short stacking energy: -434.689 Base-Backbone interact. energy: -3.311 local terms energy: -538.653335 where: bonds (distance) C4'-P energy: -105.835 bonds (distance) P-C4' energy: -128.119 flat angles C4'-P-C4' energy: -106.466 flat angles P-C4'-P energy: -75.562 tors. eta vs tors. theta energy: -122.670 Dist. restrs. and SS energy: 3.402 (S_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: 193 Temperature: 1.250000 Total energy: -1529.663060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.663060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.218372 (E_RNA) where: Base-Base interactions energy: -999.140 where: short stacking energy: -405.628 Base-Backbone interact. energy: -2.430 local terms energy: -531.648686 where: bonds (distance) C4'-P energy: -103.919 bonds (distance) P-C4' energy: -129.145 flat angles C4'-P-C4' energy: -120.122 flat angles P-C4'-P energy: -69.475 tors. eta vs tors. theta energy: -108.987 Dist. restrs. and SS energy: 3.555 (S_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: -1305.665982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.665982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.752167 (E_RNA) where: Base-Base interactions energy: -883.520 where: short stacking energy: -368.263 Base-Backbone interact. energy: -1.382 local terms energy: -443.849433 where: bonds (distance) C4'-P energy: -91.744 bonds (distance) P-C4' energy: -100.567 flat angles C4'-P-C4' energy: -98.503 flat angles P-C4'-P energy: -67.134 tors. eta vs tors. theta energy: -85.902 Dist. restrs. and SS energy: 23.086 (S_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: 193 Temperature: 1.350000 Total energy: -1277.948475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.948475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.432416 (E_RNA) where: Base-Base interactions energy: -806.454 where: short stacking energy: -349.713 Base-Backbone interact. energy: 0.193 local terms energy: -484.171774 where: bonds (distance) C4'-P energy: -105.783 bonds (distance) P-C4' energy: -115.313 flat angles C4'-P-C4' energy: -119.943 flat angles P-C4'-P energy: -77.871 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: 12.484 (S_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: 194 Temperature: 0.900000 Total energy: -2429.810848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.810848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.355610 (E_RNA) where: Base-Base interactions energy: -1652.999 where: short stacking energy: -704.864 Base-Backbone interact. energy: -4.030 local terms energy: -784.325870 where: bonds (distance) C4'-P energy: -143.419 bonds (distance) P-C4' energy: -136.089 flat angles C4'-P-C4' energy: -163.701 flat angles P-C4'-P energy: -113.446 tors. eta vs tors. theta energy: -227.671 Dist. restrs. and SS energy: 11.545 (S_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: 194 Temperature: 0.950000 Total energy: -2282.653032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.653032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.866540 (E_RNA) where: Base-Base interactions energy: -1541.452 where: short stacking energy: -667.931 Base-Backbone interact. energy: -3.388 local terms energy: -742.026004 where: bonds (distance) C4'-P energy: -133.164 bonds (distance) P-C4' energy: -131.357 flat angles C4'-P-C4' energy: -157.601 flat angles P-C4'-P energy: -113.239 tors. eta vs tors. theta energy: -206.665 Dist. restrs. and SS energy: 4.214 (S_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: 194 Temperature: 1.000000 Total energy: -2153.719557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.719557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.047097 (E_RNA) where: Base-Base interactions energy: -1452.965 where: short stacking energy: -620.161 Base-Backbone interact. energy: 1.174 local terms energy: -704.256159 where: bonds (distance) C4'-P energy: -122.912 bonds (distance) P-C4' energy: -123.438 flat angles C4'-P-C4' energy: -169.225 flat angles P-C4'-P energy: -95.050 tors. eta vs tors. theta energy: -193.631 Dist. restrs. and SS energy: 2.328 (S_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: 194 Temperature: 1.050000 Total energy: -2059.298981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.298981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.862237 (E_RNA) where: Base-Base interactions energy: -1385.998 where: short stacking energy: -594.664 Base-Backbone interact. energy: -5.005 local terms energy: -674.859320 where: bonds (distance) C4'-P energy: -129.775 bonds (distance) P-C4' energy: -127.015 flat angles C4'-P-C4' energy: -150.588 flat angles P-C4'-P energy: -90.530 tors. eta vs tors. theta energy: -176.951 Dist. restrs. and SS energy: 6.563 (S_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: 194 Temperature: 1.100000 Total energy: -1988.069528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.069528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.725111 (E_RNA) where: Base-Base interactions energy: -1326.383 where: short stacking energy: -570.980 Base-Backbone interact. energy: 2.294 local terms energy: -665.636160 where: bonds (distance) C4'-P energy: -117.975 bonds (distance) P-C4' energy: -131.824 flat angles C4'-P-C4' energy: -148.758 flat angles P-C4'-P energy: -88.790 tors. eta vs tors. theta energy: -178.289 Dist. restrs. and SS energy: 1.656 (S_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: 194 Temperature: 1.150000 Total energy: -1820.812277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.812277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.279663 (E_RNA) where: Base-Base interactions energy: -1209.301 where: short stacking energy: -521.425 Base-Backbone interact. energy: 1.593 local terms energy: -619.571562 where: bonds (distance) C4'-P energy: -126.159 bonds (distance) P-C4' energy: -119.364 flat angles C4'-P-C4' energy: -129.360 flat angles P-C4'-P energy: -90.926 tors. eta vs tors. theta energy: -153.762 Dist. restrs. and SS energy: 6.467 (S_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: 194 Temperature: 1.200000 Total energy: -1681.981231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.981231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.731850 (E_RNA) where: Base-Base interactions energy: -1128.073 where: short stacking energy: -472.943 Base-Backbone interact. energy: -0.565 local terms energy: -556.093057 where: bonds (distance) C4'-P energy: -88.977 bonds (distance) P-C4' energy: -132.746 flat angles C4'-P-C4' energy: -139.508 flat angles P-C4'-P energy: -67.499 tors. eta vs tors. theta energy: -127.362 Dist. restrs. and SS energy: 2.751 (S_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: 194 Temperature: 1.250000 Total energy: -1519.082214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.082214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.113396 (E_RNA) where: Base-Base interactions energy: -988.267 where: short stacking energy: -437.244 Base-Backbone interact. energy: -3.327 local terms energy: -534.518633 where: bonds (distance) C4'-P energy: -92.156 bonds (distance) P-C4' energy: -116.588 flat angles C4'-P-C4' energy: -140.442 flat angles P-C4'-P energy: -79.800 tors. eta vs tors. theta energy: -105.532 Dist. restrs. and SS energy: 7.031 (S_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: -1453.345095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.345095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.868881 (E_RNA) where: Base-Base interactions energy: -960.291 where: short stacking energy: -393.828 Base-Backbone interact. energy: -3.961 local terms energy: -496.617426 where: bonds (distance) C4'-P energy: -118.865 bonds (distance) P-C4' energy: -111.896 flat angles C4'-P-C4' energy: -105.722 flat angles P-C4'-P energy: -58.211 tors. eta vs tors. theta energy: -101.924 Dist. restrs. and SS energy: 7.524 (S_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: 194 Temperature: 1.350000 Total energy: -1350.848459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.848459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.447276 (E_RNA) where: Base-Base interactions energy: -881.902 where: short stacking energy: -372.862 Base-Backbone interact. energy: -0.985 local terms energy: -474.560104 where: bonds (distance) C4'-P energy: -121.223 bonds (distance) P-C4' energy: -98.788 flat angles C4'-P-C4' energy: -108.109 flat angles P-C4'-P energy: -65.465 tors. eta vs tors. theta energy: -80.975 Dist. restrs. and SS energy: 6.599 (S_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: 195 Temperature: 0.900000 Total energy: -2454.742787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.742787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.669782 (E_RNA) where: Base-Base interactions energy: -1692.911 where: short stacking energy: -706.236 Base-Backbone interact. energy: -1.018 local terms energy: -772.740346 where: bonds (distance) C4'-P energy: -145.415 bonds (distance) P-C4' energy: -133.474 flat angles C4'-P-C4' energy: -158.714 flat angles P-C4'-P energy: -110.696 tors. eta vs tors. theta energy: -224.441 Dist. restrs. and SS energy: 11.927 (S_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: 195 Temperature: 0.950000 Total energy: -2290.008573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.008573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.715007 (E_RNA) where: Base-Base interactions energy: -1549.304 where: short stacking energy: -673.475 Base-Backbone interact. energy: 0.845 local terms energy: -746.256168 where: bonds (distance) C4'-P energy: -130.383 bonds (distance) P-C4' energy: -144.830 flat angles C4'-P-C4' energy: -162.401 flat angles P-C4'-P energy: -100.639 tors. eta vs tors. theta energy: -208.003 Dist. restrs. and SS energy: 4.706 (S_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: 195 Temperature: 1.000000 Total energy: -2138.315894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.315894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.259953 (E_RNA) where: Base-Base interactions energy: -1430.466 where: short stacking energy: -638.101 Base-Backbone interact. energy: -2.930 local terms energy: -707.863099 where: bonds (distance) C4'-P energy: -142.708 bonds (distance) P-C4' energy: -129.381 flat angles C4'-P-C4' energy: -144.707 flat angles P-C4'-P energy: -101.335 tors. eta vs tors. theta energy: -189.732 Dist. restrs. and SS energy: 2.944 (S_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: 195 Temperature: 1.050000 Total energy: -2054.575945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.575945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.451760 (E_RNA) where: Base-Base interactions energy: -1367.562 where: short stacking energy: -584.769 Base-Backbone interact. energy: -0.392 local terms energy: -693.497802 where: bonds (distance) C4'-P energy: -127.251 bonds (distance) P-C4' energy: -138.265 flat angles C4'-P-C4' energy: -152.637 flat angles P-C4'-P energy: -96.129 tors. eta vs tors. theta energy: -179.215 Dist. restrs. and SS energy: 6.876 (S_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: 195 Temperature: 1.100000 Total energy: -1979.166783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.166783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.714580 (E_RNA) where: Base-Base interactions energy: -1320.489 where: short stacking energy: -568.330 Base-Backbone interact. energy: -2.458 local terms energy: -657.767740 where: bonds (distance) C4'-P energy: -111.703 bonds (distance) P-C4' energy: -137.754 flat angles C4'-P-C4' energy: -145.615 flat angles P-C4'-P energy: -84.551 tors. eta vs tors. theta energy: -178.145 Dist. restrs. and SS energy: 1.548 (S_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: 195 Temperature: 1.150000 Total energy: -1815.031552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.031552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.460459 (E_RNA) where: Base-Base interactions energy: -1199.635 where: short stacking energy: -534.031 Base-Backbone interact. energy: -3.489 local terms energy: -617.337267 where: bonds (distance) C4'-P energy: -118.924 bonds (distance) P-C4' energy: -120.972 flat angles C4'-P-C4' energy: -138.078 flat angles P-C4'-P energy: -89.778 tors. eta vs tors. theta energy: -149.585 Dist. restrs. and SS energy: 5.429 (S_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: 195 Temperature: 1.200000 Total energy: -1663.694789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.694789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.577747 (E_RNA) where: Base-Base interactions energy: -1116.444 where: short stacking energy: -492.311 Base-Backbone interact. energy: -0.177 local terms energy: -549.956813 where: bonds (distance) C4'-P energy: -97.961 bonds (distance) P-C4' energy: -126.082 flat angles C4'-P-C4' energy: -120.941 flat angles P-C4'-P energy: -68.553 tors. eta vs tors. theta energy: -136.420 Dist. restrs. and SS energy: 2.883 (S_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: -1486.296959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.296959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.767794 (E_RNA) where: Base-Base interactions energy: -963.986 where: short stacking energy: -413.486 Base-Backbone interact. energy: 2.584 local terms energy: -534.365388 where: bonds (distance) C4'-P energy: -123.806 bonds (distance) P-C4' energy: -107.422 flat angles C4'-P-C4' energy: -123.337 flat angles P-C4'-P energy: -79.528 tors. eta vs tors. theta energy: -100.273 Dist. restrs. and SS energy: 9.471 (S_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: 195 Temperature: 1.300000 Total energy: -1414.485973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.485973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.770219 (E_RNA) where: Base-Base interactions energy: -928.662 where: short stacking energy: -380.770 Base-Backbone interact. energy: -4.247 local terms energy: -488.861087 where: bonds (distance) C4'-P energy: -121.712 bonds (distance) P-C4' energy: -110.303 flat angles C4'-P-C4' energy: -101.496 flat angles P-C4'-P energy: -73.102 tors. eta vs tors. theta energy: -82.249 Dist. restrs. and SS energy: 7.284 (S_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: 195 Temperature: 1.350000 Total energy: -1295.251584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.251584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.085967 (E_RNA) where: Base-Base interactions energy: -832.219 where: short stacking energy: -335.303 Base-Backbone interact. energy: 5.249 local terms energy: -471.115721 where: bonds (distance) C4'-P energy: -106.972 bonds (distance) P-C4' energy: -124.369 flat angles C4'-P-C4' energy: -105.288 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -73.699 Dist. restrs. and SS energy: 2.834 (S_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: 196 Temperature: 0.900000 Total energy: -2420.544881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.544881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.897925 (E_RNA) where: Base-Base interactions energy: -1695.084 where: short stacking energy: -696.299 Base-Backbone interact. energy: -2.126 local terms energy: -734.687813 where: bonds (distance) C4'-P energy: -120.226 bonds (distance) P-C4' energy: -137.764 flat angles C4'-P-C4' energy: -158.264 flat angles P-C4'-P energy: -102.395 tors. eta vs tors. theta energy: -216.038 Dist. restrs. and SS energy: 11.353 (S_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: -2306.383877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.383877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.671425 (E_RNA) where: Base-Base interactions energy: -1571.213 where: short stacking energy: -672.507 Base-Backbone interact. energy: -1.723 local terms energy: -737.735379 where: bonds (distance) C4'-P energy: -137.368 bonds (distance) P-C4' energy: -135.446 flat angles C4'-P-C4' energy: -157.607 flat angles P-C4'-P energy: -97.495 tors. eta vs tors. theta energy: -209.819 Dist. restrs. and SS energy: 4.288 (S_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: 196 Temperature: 1.000000 Total energy: -2176.814744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.814744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.901794 (E_RNA) where: Base-Base interactions energy: -1450.858 where: short stacking energy: -630.615 Base-Backbone interact. energy: -2.854 local terms energy: -724.189793 where: bonds (distance) C4'-P energy: -128.437 bonds (distance) P-C4' energy: -145.019 flat angles C4'-P-C4' energy: -145.630 flat angles P-C4'-P energy: -97.543 tors. eta vs tors. theta energy: -207.561 Dist. restrs. and SS energy: 1.087 (S_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: 196 Temperature: 1.050000 Total energy: -2103.255237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.255237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.965028 (E_RNA) where: Base-Base interactions energy: -1413.112 where: short stacking energy: -600.406 Base-Backbone interact. energy: -2.341 local terms energy: -696.512318 where: bonds (distance) C4'-P energy: -137.002 bonds (distance) P-C4' energy: -142.013 flat angles C4'-P-C4' energy: -141.219 flat angles P-C4'-P energy: -99.025 tors. eta vs tors. theta energy: -177.254 Dist. restrs. and SS energy: 8.710 (S_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: 196 Temperature: 1.100000 Total energy: -1985.934712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.934712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.855707 (E_RNA) where: Base-Base interactions energy: -1327.502 where: short stacking energy: -558.230 Base-Backbone interact. energy: -0.800 local terms energy: -659.553462 where: bonds (distance) C4'-P energy: -128.811 bonds (distance) P-C4' energy: -125.575 flat angles C4'-P-C4' energy: -149.731 flat angles P-C4'-P energy: -83.332 tors. eta vs tors. theta energy: -172.104 Dist. restrs. and SS energy: 1.921 (S_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: 196 Temperature: 1.150000 Total energy: -1885.777328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.777328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.618988 (E_RNA) where: Base-Base interactions energy: -1277.894 where: short stacking energy: -535.289 Base-Backbone interact. energy: 0.388 local terms energy: -616.113404 where: bonds (distance) C4'-P energy: -116.460 bonds (distance) P-C4' energy: -117.561 flat angles C4'-P-C4' energy: -145.418 flat angles P-C4'-P energy: -77.566 tors. eta vs tors. theta energy: -159.108 Dist. restrs. and SS energy: 7.842 (S_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: 196 Temperature: 1.200000 Total energy: -1627.196552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.196552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.876890 (E_RNA) where: Base-Base interactions energy: -1060.748 where: short stacking energy: -457.824 Base-Backbone interact. energy: -0.037 local terms energy: -570.091505 where: bonds (distance) C4'-P energy: -107.323 bonds (distance) P-C4' energy: -133.911 flat angles C4'-P-C4' energy: -125.269 flat angles P-C4'-P energy: -72.507 tors. eta vs tors. theta energy: -131.081 Dist. restrs. and SS energy: 3.680 (S_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: -1430.074974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.074974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.067635 (E_RNA) where: Base-Base interactions energy: -910.134 where: short stacking energy: -374.805 Base-Backbone interact. energy: -2.545 local terms energy: -523.388670 where: bonds (distance) C4'-P energy: -115.539 bonds (distance) P-C4' energy: -129.664 flat angles C4'-P-C4' energy: -116.139 flat angles P-C4'-P energy: -85.698 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: 5.993 (S_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: 196 Temperature: 1.300000 Total energy: -1357.062550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.062550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.591925 (E_RNA) where: Base-Base interactions energy: -915.262 where: short stacking energy: -387.827 Base-Backbone interact. energy: -3.405 local terms energy: -450.925813 where: bonds (distance) C4'-P energy: -109.420 bonds (distance) P-C4' energy: -89.702 flat angles C4'-P-C4' energy: -104.107 flat angles P-C4'-P energy: -58.461 tors. eta vs tors. theta energy: -89.235 Dist. restrs. and SS energy: 12.529 (S_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: 196 Temperature: 1.350000 Total energy: -1351.451085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.451085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.633736 (E_RNA) where: Base-Base interactions energy: -888.261 where: short stacking energy: -369.860 Base-Backbone interact. energy: -5.216 local terms energy: -461.156997 where: bonds (distance) C4'-P energy: -111.219 bonds (distance) P-C4' energy: -107.473 flat angles C4'-P-C4' energy: -112.655 flat angles P-C4'-P energy: -63.971 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 3.183 (S_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: 197 Temperature: 0.900000 Total energy: -2406.733508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.733508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.890920 (E_RNA) where: Base-Base interactions energy: -1655.702 where: short stacking energy: -702.960 Base-Backbone interact. energy: -4.786 local terms energy: -756.402622 where: bonds (distance) C4'-P energy: -135.232 bonds (distance) P-C4' energy: -135.744 flat angles C4'-P-C4' energy: -159.904 flat angles P-C4'-P energy: -104.101 tors. eta vs tors. theta energy: -221.422 Dist. restrs. and SS energy: 10.157 (S_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: 197 Temperature: 0.950000 Total energy: -2260.439450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.439450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.703519 (E_RNA) where: Base-Base interactions energy: -1495.603 where: short stacking energy: -662.291 Base-Backbone interact. energy: -2.860 local terms energy: -763.241008 where: bonds (distance) C4'-P energy: -131.280 bonds (distance) P-C4' energy: -135.225 flat angles C4'-P-C4' energy: -165.060 flat angles P-C4'-P energy: -123.661 tors. eta vs tors. theta energy: -208.015 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2230.695479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.695479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.032474 (E_RNA) where: Base-Base interactions energy: -1518.912 where: short stacking energy: -661.557 Base-Backbone interact. energy: -6.633 local terms energy: -709.487932 where: bonds (distance) C4'-P energy: -118.636 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -146.981 flat angles P-C4'-P energy: -94.439 tors. eta vs tors. theta energy: -214.752 Dist. restrs. and SS energy: 4.337 (S_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: 197 Temperature: 1.050000 Total energy: -2065.593111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.593111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.727256 (E_RNA) where: Base-Base interactions energy: -1372.379 where: short stacking energy: -622.488 Base-Backbone interact. energy: 1.741 local terms energy: -697.089998 where: bonds (distance) C4'-P energy: -139.179 bonds (distance) P-C4' energy: -112.369 flat angles C4'-P-C4' energy: -148.517 flat angles P-C4'-P energy: -102.018 tors. eta vs tors. theta energy: -195.007 Dist. restrs. and SS energy: 2.134 (S_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: 197 Temperature: 1.100000 Total energy: -1987.896968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.896968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.811542 (E_RNA) where: Base-Base interactions energy: -1357.934 where: short stacking energy: -566.072 Base-Backbone interact. energy: 6.578 local terms energy: -646.454975 where: bonds (distance) C4'-P energy: -131.161 bonds (distance) P-C4' energy: -127.787 flat angles C4'-P-C4' energy: -126.687 flat angles P-C4'-P energy: -96.693 tors. eta vs tors. theta energy: -164.127 Dist. restrs. and SS energy: 9.915 (S_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: 197 Temperature: 1.150000 Total energy: -1815.997326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.997326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.841570 (E_RNA) where: Base-Base interactions energy: -1203.870 where: short stacking energy: -512.013 Base-Backbone interact. energy: -2.245 local terms energy: -618.726261 where: bonds (distance) C4'-P energy: -130.272 bonds (distance) P-C4' energy: -122.736 flat angles C4'-P-C4' energy: -123.975 flat angles P-C4'-P energy: -91.866 tors. eta vs tors. theta energy: -149.878 Dist. restrs. and SS energy: 8.844 (S_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: 197 Temperature: 1.200000 Total energy: -1676.505422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.505422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.864852 (E_RNA) where: Base-Base interactions energy: -1130.658 where: short stacking energy: -475.935 Base-Backbone interact. energy: 0.530 local terms energy: -548.737206 where: bonds (distance) C4'-P energy: -99.540 bonds (distance) P-C4' energy: -126.892 flat angles C4'-P-C4' energy: -113.362 flat angles P-C4'-P energy: -88.637 tors. eta vs tors. theta energy: -120.306 Dist. restrs. and SS energy: 2.359 (S_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: 197 Temperature: 1.250000 Total energy: -1407.114390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.114390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.344829 (E_RNA) where: Base-Base interactions energy: -919.840 where: short stacking energy: -354.870 Base-Backbone interact. energy: -6.040 local terms energy: -484.465089 where: bonds (distance) C4'-P energy: -124.843 bonds (distance) P-C4' energy: -95.437 flat angles C4'-P-C4' energy: -106.117 flat angles P-C4'-P energy: -71.766 tors. eta vs tors. theta energy: -86.302 Dist. restrs. and SS energy: 3.230 (S_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: 197 Temperature: 1.300000 Total energy: -1358.750307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.750307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.661865 (E_RNA) where: Base-Base interactions energy: -883.587 where: short stacking energy: -376.255 Base-Backbone interact. energy: 0.610 local terms energy: -486.684043 where: bonds (distance) C4'-P energy: -97.138 bonds (distance) P-C4' energy: -117.143 flat angles C4'-P-C4' energy: -108.332 flat angles P-C4'-P energy: -75.231 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: 10.912 (S_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: 197 Temperature: 1.350000 Total energy: -1300.776112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.776112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.635565 (E_RNA) where: Base-Base interactions energy: -820.225 where: short stacking energy: -340.286 Base-Backbone interact. energy: 1.751 local terms energy: -492.161538 where: bonds (distance) C4'-P energy: -99.177 bonds (distance) P-C4' energy: -119.678 flat angles C4'-P-C4' energy: -126.017 flat angles P-C4'-P energy: -69.466 tors. eta vs tors. theta energy: -77.823 Dist. restrs. and SS energy: 9.859 (S_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: 198 Temperature: 0.900000 Total energy: -2476.875952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.875952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.457524 (E_RNA) where: Base-Base interactions energy: -1709.882 where: short stacking energy: -722.932 Base-Backbone interact. energy: -0.568 local terms energy: -777.008019 where: bonds (distance) C4'-P energy: -150.903 bonds (distance) P-C4' energy: -142.842 flat angles C4'-P-C4' energy: -158.884 flat angles P-C4'-P energy: -103.122 tors. eta vs tors. theta energy: -221.257 Dist. restrs. and SS energy: 10.582 (S_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: 198 Temperature: 0.950000 Total energy: -2216.471924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.471924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.721809 (E_RNA) where: Base-Base interactions energy: -1490.849 where: short stacking energy: -677.585 Base-Backbone interact. energy: 0.706 local terms energy: -729.579185 where: bonds (distance) C4'-P energy: -126.185 bonds (distance) P-C4' energy: -133.464 flat angles C4'-P-C4' energy: -164.100 flat angles P-C4'-P energy: -94.441 tors. eta vs tors. theta energy: -211.388 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2215.888438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.888438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.531755 (E_RNA) where: Base-Base interactions energy: -1522.724 where: short stacking energy: -645.450 Base-Backbone interact. energy: -1.298 local terms energy: -696.509092 where: bonds (distance) C4'-P energy: -116.999 bonds (distance) P-C4' energy: -134.732 flat angles C4'-P-C4' energy: -145.897 flat angles P-C4'-P energy: -101.259 tors. eta vs tors. theta energy: -197.623 Dist. restrs. and SS energy: 4.643 (S_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: 198 Temperature: 1.050000 Total energy: -2039.897915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.897915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.333650 (E_RNA) where: Base-Base interactions energy: -1383.538 where: short stacking energy: -582.715 Base-Backbone interact. energy: -2.515 local terms energy: -655.280359 where: bonds (distance) C4'-P energy: -105.251 bonds (distance) P-C4' energy: -123.649 flat angles C4'-P-C4' energy: -154.860 flat angles P-C4'-P energy: -95.421 tors. eta vs tors. theta energy: -176.099 Dist. restrs. and SS energy: 1.436 (S_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: 198 Temperature: 1.100000 Total energy: -1968.978138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.978138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.608281 (E_RNA) where: Base-Base interactions energy: -1312.085 where: short stacking energy: -544.099 Base-Backbone interact. energy: -4.903 local terms energy: -662.619894 where: bonds (distance) C4'-P energy: -125.491 bonds (distance) P-C4' energy: -133.632 flat angles C4'-P-C4' energy: -139.713 flat angles P-C4'-P energy: -92.911 tors. eta vs tors. theta energy: -170.872 Dist. restrs. and SS energy: 10.630 (S_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: 198 Temperature: 1.150000 Total energy: -1816.822860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.822860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.688368 (E_RNA) where: Base-Base interactions energy: -1211.585 where: short stacking energy: -536.461 Base-Backbone interact. energy: -1.203 local terms energy: -612.900936 where: bonds (distance) C4'-P energy: -106.827 bonds (distance) P-C4' energy: -114.839 flat angles C4'-P-C4' energy: -149.716 flat angles P-C4'-P energy: -93.501 tors. eta vs tors. theta energy: -148.019 Dist. restrs. and SS energy: 8.866 (S_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: 198 Temperature: 1.200000 Total energy: -1673.534762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.534762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.880188 (E_RNA) where: Base-Base interactions energy: -1105.617 where: short stacking energy: -459.736 Base-Backbone interact. energy: 0.196 local terms energy: -573.459674 where: bonds (distance) C4'-P energy: -99.255 bonds (distance) P-C4' energy: -138.715 flat angles C4'-P-C4' energy: -136.932 flat angles P-C4'-P energy: -80.222 tors. eta vs tors. theta energy: -118.336 Dist. restrs. and SS energy: 5.345 (S_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: 198 Temperature: 1.250000 Total energy: -1471.204113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.204113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.040474 (E_RNA) where: Base-Base interactions energy: -958.384 where: short stacking energy: -395.244 Base-Backbone interact. energy: 4.447 local terms energy: -523.102796 where: bonds (distance) C4'-P energy: -103.651 bonds (distance) P-C4' energy: -132.079 flat angles C4'-P-C4' energy: -123.292 flat angles P-C4'-P energy: -70.860 tors. eta vs tors. theta energy: -93.220 Dist. restrs. and SS energy: 5.836 (S_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: 198 Temperature: 1.300000 Total energy: -1427.348729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.348729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.917830 (E_RNA) where: Base-Base interactions energy: -931.309 where: short stacking energy: -411.887 Base-Backbone interact. energy: 0.677 local terms energy: -507.285266 where: bonds (distance) C4'-P energy: -102.006 bonds (distance) P-C4' energy: -122.894 flat angles C4'-P-C4' energy: -109.949 flat angles P-C4'-P energy: -82.661 tors. eta vs tors. theta energy: -89.775 Dist. restrs. and SS energy: 10.569 (S_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: 198 Temperature: 1.350000 Total energy: -1300.258243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.258243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.810493 (E_RNA) where: Base-Base interactions energy: -863.585 where: short stacking energy: -342.469 Base-Backbone interact. energy: -2.760 local terms energy: -440.465158 where: bonds (distance) C4'-P energy: -109.461 bonds (distance) P-C4' energy: -101.156 flat angles C4'-P-C4' energy: -106.160 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: 6.552 (S_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: 199 Temperature: 0.900000 Total energy: -2411.834563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.834563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.548438 (E_RNA) where: Base-Base interactions energy: -1664.925 where: short stacking energy: -702.746 Base-Backbone interact. energy: -3.849 local terms energy: -751.774470 where: bonds (distance) C4'-P energy: -125.631 bonds (distance) P-C4' energy: -138.468 flat angles C4'-P-C4' energy: -156.263 flat angles P-C4'-P energy: -104.770 tors. eta vs tors. theta energy: -226.642 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2218.477503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.477503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.523744 (E_RNA) where: Base-Base interactions energy: -1453.891 where: short stacking energy: -634.329 Base-Backbone interact. energy: 2.084 local terms energy: -767.716421 where: bonds (distance) C4'-P energy: -141.325 bonds (distance) P-C4' energy: -145.410 flat angles C4'-P-C4' energy: -157.869 flat angles P-C4'-P energy: -115.153 tors. eta vs tors. theta energy: -207.959 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. 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: -2173.403053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.403053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.342140 (E_RNA) where: Base-Base interactions energy: -1497.159 where: short stacking energy: -631.873 Base-Backbone interact. energy: 0.302 local terms energy: -680.485344 where: bonds (distance) C4'-P energy: -114.492 bonds (distance) P-C4' energy: -119.127 flat angles C4'-P-C4' energy: -160.340 flat angles P-C4'-P energy: -91.597 tors. eta vs tors. theta energy: -194.930 Dist. restrs. and SS energy: 3.939 (S_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: 199 Temperature: 1.050000 Total energy: -2046.149609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.149609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.940010 (E_RNA) where: Base-Base interactions energy: -1364.810 where: short stacking energy: -619.836 Base-Backbone interact. energy: -0.724 local terms energy: -682.406226 where: bonds (distance) C4'-P energy: -111.517 bonds (distance) P-C4' energy: -128.510 flat angles C4'-P-C4' energy: -152.363 flat angles P-C4'-P energy: -101.215 tors. eta vs tors. theta energy: -188.802 Dist. restrs. and SS energy: 1.790 (S_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: 199 Temperature: 1.100000 Total energy: -2016.909778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.909778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.488363 (E_RNA) where: Base-Base interactions energy: -1370.584 where: short stacking energy: -571.404 Base-Backbone interact. energy: -3.734 local terms energy: -651.170030 where: bonds (distance) C4'-P energy: -117.434 bonds (distance) P-C4' energy: -114.735 flat angles C4'-P-C4' energy: -143.407 flat angles P-C4'-P energy: -98.213 tors. eta vs tors. theta energy: -177.382 Dist. restrs. and SS energy: 8.579 (S_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: 199 Temperature: 1.150000 Total energy: -1823.719259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.719259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.949897 (E_RNA) where: Base-Base interactions energy: -1234.160 where: short stacking energy: -519.749 Base-Backbone interact. energy: -0.522 local terms energy: -597.267883 where: bonds (distance) C4'-P energy: -122.601 bonds (distance) P-C4' energy: -128.723 flat angles C4'-P-C4' energy: -133.654 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -143.712 Dist. restrs. and SS energy: 8.231 (S_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: 199 Temperature: 1.200000 Total energy: -1671.857460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.857460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.350486 (E_RNA) where: Base-Base interactions energy: -1097.096 where: short stacking energy: -470.354 Base-Backbone interact. energy: -5.460 local terms energy: -570.794834 where: bonds (distance) C4'-P energy: -95.061 bonds (distance) P-C4' energy: -137.016 flat angles C4'-P-C4' energy: -144.366 flat angles P-C4'-P energy: -69.413 tors. eta vs tors. theta energy: -124.938 Dist. restrs. and SS energy: 1.493 (S_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: 199 Temperature: 1.250000 Total energy: -1477.334542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.334542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.259244 (E_RNA) where: Base-Base interactions energy: -953.598 where: short stacking energy: -396.038 Base-Backbone interact. energy: -0.207 local terms energy: -528.454053 where: bonds (distance) C4'-P energy: -113.155 bonds (distance) P-C4' energy: -122.673 flat angles C4'-P-C4' energy: -121.112 flat angles P-C4'-P energy: -62.549 tors. eta vs tors. theta energy: -108.965 Dist. restrs. and SS energy: 4.925 (S_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: -1415.336338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.336338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.568941 (E_RNA) where: Base-Base interactions energy: -933.818 where: short stacking energy: -380.380 Base-Backbone interact. energy: -3.836 local terms energy: -486.915775 where: bonds (distance) C4'-P energy: -106.642 bonds (distance) P-C4' energy: -109.229 flat angles C4'-P-C4' energy: -111.953 flat angles P-C4'-P energy: -73.688 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: 9.233 (S_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: 199 Temperature: 1.350000 Total energy: -1308.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.477281 (E_RNA) where: Base-Base interactions energy: -849.330 where: short stacking energy: -357.947 Base-Backbone interact. energy: -0.560 local terms energy: -469.587666 where: bonds (distance) C4'-P energy: -99.162 bonds (distance) P-C4' energy: -120.331 flat angles C4'-P-C4' energy: -105.481 flat angles P-C4'-P energy: -79.349 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 11.374 (S_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: 200 Temperature: 0.900000 Total energy: -2460.779904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.779904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.136689 (E_RNA) where: Base-Base interactions energy: -1683.828 where: short stacking energy: -714.282 Base-Backbone interact. energy: -3.481 local terms energy: -781.827413 where: bonds (distance) C4'-P energy: -137.307 bonds (distance) P-C4' energy: -141.515 flat angles C4'-P-C4' energy: -171.308 flat angles P-C4'-P energy: -112.177 tors. eta vs tors. theta energy: -219.519 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2241.261266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.261266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.713494 (E_RNA) where: Base-Base interactions energy: -1515.098 where: short stacking energy: -676.211 Base-Backbone interact. energy: 0.834 local terms energy: -729.449434 where: bonds (distance) C4'-P energy: -130.403 bonds (distance) P-C4' energy: -128.268 flat angles C4'-P-C4' energy: -155.278 flat angles P-C4'-P energy: -98.763 tors. eta vs tors. theta energy: -216.736 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. 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: -2194.186475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.186475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.489864 (E_RNA) where: Base-Base interactions energy: -1518.682 where: short stacking energy: -642.971 Base-Backbone interact. energy: -4.098 local terms energy: -675.710327 where: bonds (distance) C4'-P energy: -129.307 bonds (distance) P-C4' energy: -116.579 flat angles C4'-P-C4' energy: -150.438 flat angles P-C4'-P energy: -86.184 tors. eta vs tors. theta energy: -193.202 Dist. restrs. and SS energy: 4.303 (S_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: 200 Temperature: 1.050000 Total energy: -2093.663211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.663211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.956324 (E_RNA) where: Base-Base interactions energy: -1395.336 where: short stacking energy: -602.758 Base-Backbone interact. energy: -0.748 local terms energy: -698.871867 where: bonds (distance) C4'-P energy: -124.308 bonds (distance) P-C4' energy: -133.646 flat angles C4'-P-C4' energy: -166.317 flat angles P-C4'-P energy: -101.281 tors. eta vs tors. theta energy: -173.320 Dist. restrs. and SS energy: 1.293 (S_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: 200 Temperature: 1.100000 Total energy: -1938.621377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.621377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.924688 (E_RNA) where: Base-Base interactions energy: -1295.153 where: short stacking energy: -547.101 Base-Backbone interact. energy: 3.713 local terms energy: -656.484324 where: bonds (distance) C4'-P energy: -132.724 bonds (distance) P-C4' energy: -127.132 flat angles C4'-P-C4' energy: -137.734 flat angles P-C4'-P energy: -91.327 tors. eta vs tors. theta energy: -167.568 Dist. restrs. and SS energy: 9.303 (S_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: 200 Temperature: 1.150000 Total energy: -1820.584661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.584661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.929456 (E_RNA) where: Base-Base interactions energy: -1211.137 where: short stacking energy: -526.802 Base-Backbone interact. energy: -4.164 local terms energy: -610.628491 where: bonds (distance) C4'-P energy: -113.943 bonds (distance) P-C4' energy: -140.045 flat angles C4'-P-C4' energy: -128.240 flat angles P-C4'-P energy: -80.691 tors. eta vs tors. theta energy: -147.709 Dist. restrs. and SS energy: 5.345 (S_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: 200 Temperature: 1.200000 Total energy: -1717.361731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.361731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.050230 (E_RNA) where: Base-Base interactions energy: -1119.807 where: short stacking energy: -465.386 Base-Backbone interact. energy: -3.801 local terms energy: -595.441904 where: bonds (distance) C4'-P energy: -118.936 bonds (distance) P-C4' energy: -136.729 flat angles C4'-P-C4' energy: -128.093 flat angles P-C4'-P energy: -89.592 tors. eta vs tors. theta energy: -122.091 Dist. restrs. and SS energy: 1.688 (S_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: 200 Temperature: 1.250000 Total energy: -1545.576809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.576809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.643750 (E_RNA) where: Base-Base interactions energy: -1037.062 where: short stacking energy: -425.062 Base-Backbone interact. energy: -0.588 local terms energy: -511.993249 where: bonds (distance) C4'-P energy: -113.827 bonds (distance) P-C4' energy: -122.954 flat angles C4'-P-C4' energy: -100.231 flat angles P-C4'-P energy: -72.343 tors. eta vs tors. theta energy: -102.638 Dist. restrs. and SS energy: 4.067 (S_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: -1406.325406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.325406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.510831 (E_RNA) where: Base-Base interactions energy: -930.395 where: short stacking energy: -362.914 Base-Backbone interact. energy: -2.311 local terms energy: -480.804972 where: bonds (distance) C4'-P energy: -105.976 bonds (distance) P-C4' energy: -108.947 flat angles C4'-P-C4' energy: -120.086 flat angles P-C4'-P energy: -56.232 tors. eta vs tors. theta energy: -89.564 Dist. restrs. and SS energy: 7.185 (S_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: 200 Temperature: 1.350000 Total energy: -1279.423069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.423069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.018748 (E_RNA) where: Base-Base interactions energy: -819.113 where: short stacking energy: -329.916 Base-Backbone interact. energy: 1.882 local terms energy: -473.787478 where: bonds (distance) C4'-P energy: -104.066 bonds (distance) P-C4' energy: -124.369 flat angles C4'-P-C4' energy: -119.271 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -76.110 Dist. restrs. and SS energy: 11.596 (S_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: 201 Temperature: 0.900000 Total energy: -2428.974052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.974052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.216812 (E_RNA) where: Base-Base interactions energy: -1665.134 where: short stacking energy: -723.531 Base-Backbone interact. energy: -5.891 local terms energy: -767.192192 where: bonds (distance) C4'-P energy: -136.835 bonds (distance) P-C4' energy: -135.121 flat angles C4'-P-C4' energy: -163.526 flat angles P-C4'-P energy: -109.105 tors. eta vs tors. theta energy: -222.606 Dist. restrs. and SS energy: 9.243 (S_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: -2242.608732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.608732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.271201 (E_RNA) where: Base-Base interactions energy: -1525.478 where: short stacking energy: -684.538 Base-Backbone interact. energy: -4.337 local terms energy: -715.455672 where: bonds (distance) C4'-P energy: -115.714 bonds (distance) P-C4' energy: -133.148 flat angles C4'-P-C4' energy: -149.518 flat angles P-C4'-P energy: -113.974 tors. eta vs tors. theta energy: -203.101 Dist. restrs. and SS energy: 2.662 (S_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: 201 Temperature: 1.000000 Total energy: -2169.355643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.355643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.739080 (E_RNA) where: Base-Base interactions energy: -1426.047 where: short stacking energy: -630.738 Base-Backbone interact. energy: -3.241 local terms energy: -741.451017 where: bonds (distance) C4'-P energy: -134.357 bonds (distance) P-C4' energy: -143.388 flat angles C4'-P-C4' energy: -150.631 flat angles P-C4'-P energy: -106.061 tors. eta vs tors. theta energy: -207.014 Dist. restrs. and SS energy: 1.383 (S_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: 201 Temperature: 1.050000 Total energy: -2070.331109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.331109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.265538 (E_RNA) where: Base-Base interactions energy: -1372.276 where: short stacking energy: -600.836 Base-Backbone interact. energy: -0.742 local terms energy: -698.247574 where: bonds (distance) C4'-P energy: -124.478 bonds (distance) P-C4' energy: -139.620 flat angles C4'-P-C4' energy: -155.278 flat angles P-C4'-P energy: -101.467 tors. eta vs tors. theta energy: -177.405 Dist. restrs. and SS energy: 0.934 (S_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: 201 Temperature: 1.100000 Total energy: -1957.171213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.171213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.387382 (E_RNA) where: Base-Base interactions energy: -1320.894 where: short stacking energy: -554.859 Base-Backbone interact. energy: -1.310 local terms energy: -647.182427 where: bonds (distance) C4'-P energy: -129.036 bonds (distance) P-C4' energy: -118.210 flat angles C4'-P-C4' energy: -136.040 flat angles P-C4'-P energy: -92.436 tors. eta vs tors. theta energy: -171.461 Dist. restrs. and SS energy: 12.216 (S_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: 201 Temperature: 1.150000 Total energy: -1839.603998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.603998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.829252 (E_RNA) where: Base-Base interactions energy: -1217.757 where: short stacking energy: -523.616 Base-Backbone interact. energy: -0.626 local terms energy: -626.446169 where: bonds (distance) C4'-P energy: -129.456 bonds (distance) P-C4' energy: -123.881 flat angles C4'-P-C4' energy: -139.163 flat angles P-C4'-P energy: -82.708 tors. eta vs tors. theta energy: -151.237 Dist. restrs. and SS energy: 5.225 (S_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: 201 Temperature: 1.200000 Total energy: -1752.419426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.419426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.507306 (E_RNA) where: Base-Base interactions energy: -1149.513 where: short stacking energy: -508.443 Base-Backbone interact. energy: 3.112 local terms energy: -609.106133 where: bonds (distance) C4'-P energy: -127.106 bonds (distance) P-C4' energy: -114.817 flat angles C4'-P-C4' energy: -135.326 flat angles P-C4'-P energy: -86.846 tors. eta vs tors. theta energy: -145.011 Dist. restrs. and SS energy: 3.088 (S_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: 201 Temperature: 1.250000 Total energy: -1525.211376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.211376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.465581 (E_RNA) where: Base-Base interactions energy: -990.528 where: short stacking energy: -408.514 Base-Backbone interact. energy: 0.993 local terms energy: -544.930832 where: bonds (distance) C4'-P energy: -105.884 bonds (distance) P-C4' energy: -139.129 flat angles C4'-P-C4' energy: -114.387 flat angles P-C4'-P energy: -79.508 tors. eta vs tors. theta energy: -106.023 Dist. restrs. and SS energy: 9.254 (S_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: 201 Temperature: 1.300000 Total energy: -1383.176200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.176200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.559483 (E_RNA) where: Base-Base interactions energy: -892.994 where: short stacking energy: -368.387 Base-Backbone interact. energy: -1.326 local terms energy: -505.239948 where: bonds (distance) C4'-P energy: -107.238 bonds (distance) P-C4' energy: -129.479 flat angles C4'-P-C4' energy: -133.920 flat angles P-C4'-P energy: -58.454 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 16.383 (S_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: 201 Temperature: 1.350000 Total energy: -1306.130101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.130101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.948968 (E_RNA) where: Base-Base interactions energy: -858.971 where: short stacking energy: -342.924 Base-Backbone interact. energy: -1.952 local terms energy: -460.025885 where: bonds (distance) C4'-P energy: -117.408 bonds (distance) P-C4' energy: -106.850 flat angles C4'-P-C4' energy: -89.171 flat angles P-C4'-P energy: -69.307 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: 14.819 (S_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: 202 Temperature: 0.900000 Total energy: -2445.821416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.821416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.660465 (E_RNA) where: Base-Base interactions energy: -1674.045 where: short stacking energy: -717.963 Base-Backbone interact. energy: -4.068 local terms energy: -776.547712 where: bonds (distance) C4'-P energy: -139.871 bonds (distance) P-C4' energy: -136.553 flat angles C4'-P-C4' energy: -160.933 flat angles P-C4'-P energy: -118.056 tors. eta vs tors. theta energy: -221.135 Dist. restrs. and SS energy: 8.839 (S_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: 202 Temperature: 0.950000 Total energy: -2257.544858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.544858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.784052 (E_RNA) where: Base-Base interactions energy: -1538.389 where: short stacking energy: -685.653 Base-Backbone interact. energy: -3.114 local terms energy: -719.281172 where: bonds (distance) C4'-P energy: -126.683 bonds (distance) P-C4' energy: -139.433 flat angles C4'-P-C4' energy: -150.772 flat angles P-C4'-P energy: -98.937 tors. eta vs tors. theta energy: -203.457 Dist. restrs. and SS energy: 3.239 (S_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: 202 Temperature: 1.000000 Total energy: -2206.285839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.285839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.730478 (E_RNA) where: Base-Base interactions energy: -1476.646 where: short stacking energy: -675.209 Base-Backbone interact. energy: -5.332 local terms energy: -725.752561 where: bonds (distance) C4'-P energy: -128.304 bonds (distance) P-C4' energy: -120.028 flat angles C4'-P-C4' energy: -145.534 flat angles P-C4'-P energy: -117.096 tors. eta vs tors. theta energy: -214.791 Dist. restrs. and SS energy: 1.445 (S_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: 202 Temperature: 1.050000 Total energy: -2074.898201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.898201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.645659 (E_RNA) where: Base-Base interactions energy: -1391.156 where: short stacking energy: -594.514 Base-Backbone interact. energy: -0.114 local terms energy: -685.374804 where: bonds (distance) C4'-P energy: -139.605 bonds (distance) P-C4' energy: -137.684 flat angles C4'-P-C4' energy: -136.096 flat angles P-C4'-P energy: -96.217 tors. eta vs tors. theta energy: -175.772 Dist. restrs. and SS energy: 1.747 (S_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: 202 Temperature: 1.100000 Total energy: -1955.661990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.661990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.564625 (E_RNA) where: Base-Base interactions energy: -1321.454 where: short stacking energy: -555.330 Base-Backbone interact. energy: -1.994 local terms energy: -642.116608 where: bonds (distance) C4'-P energy: -127.435 bonds (distance) P-C4' energy: -117.496 flat angles C4'-P-C4' energy: -144.833 flat angles P-C4'-P energy: -84.359 tors. eta vs tors. theta energy: -167.994 Dist. restrs. and SS energy: 9.903 (S_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: 202 Temperature: 1.150000 Total energy: -1817.365534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.365534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.290436 (E_RNA) where: Base-Base interactions energy: -1193.113 where: short stacking energy: -521.937 Base-Backbone interact. energy: 2.117 local terms energy: -636.294197 where: bonds (distance) C4'-P energy: -130.174 bonds (distance) P-C4' energy: -122.302 flat angles C4'-P-C4' energy: -150.310 flat angles P-C4'-P energy: -73.315 tors. eta vs tors. theta energy: -160.193 Dist. restrs. and SS energy: 9.925 (S_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: 202 Temperature: 1.200000 Total energy: -1764.005024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.005024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.637951 (E_RNA) where: Base-Base interactions energy: -1163.071 where: short stacking energy: -487.827 Base-Backbone interact. energy: 1.807 local terms energy: -606.373989 where: bonds (distance) C4'-P energy: -124.166 bonds (distance) P-C4' energy: -126.465 flat angles C4'-P-C4' energy: -125.590 flat angles P-C4'-P energy: -91.140 tors. eta vs tors. theta energy: -139.013 Dist. restrs. and SS energy: 3.633 (S_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: 202 Temperature: 1.250000 Total energy: -1503.880902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.880902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.407684 (E_RNA) where: Base-Base interactions energy: -981.298 where: short stacking energy: -381.616 Base-Backbone interact. energy: 6.979 local terms energy: -538.088101 where: bonds (distance) C4'-P energy: -124.447 bonds (distance) P-C4' energy: -112.917 flat angles C4'-P-C4' energy: -129.309 flat angles P-C4'-P energy: -79.818 tors. eta vs tors. theta energy: -91.597 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1370.246298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.246298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.066919 (E_RNA) where: Base-Base interactions energy: -919.121 where: short stacking energy: -392.614 Base-Backbone interact. energy: -2.960 local terms energy: -456.985754 where: bonds (distance) C4'-P energy: -104.996 bonds (distance) P-C4' energy: -110.246 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -76.007 tors. eta vs tors. theta energy: -79.030 Dist. restrs. and SS energy: 8.821 (S_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: 202 Temperature: 1.350000 Total energy: -1266.072427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.072427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.598532 (E_RNA) where: Base-Base interactions energy: -823.773 where: short stacking energy: -358.738 Base-Backbone interact. energy: -0.371 local terms energy: -453.454185 where: bonds (distance) C4'-P energy: -116.288 bonds (distance) P-C4' energy: -91.735 flat angles C4'-P-C4' energy: -103.998 flat angles P-C4'-P energy: -66.370 tors. eta vs tors. theta energy: -75.064 Dist. restrs. and SS energy: 11.526 (S_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: 203 Temperature: 0.900000 Total energy: -2449.028450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.028450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.113023 (E_RNA) where: Base-Base interactions energy: -1678.038 where: short stacking energy: -712.888 Base-Backbone interact. energy: -0.457 local terms energy: -778.617121 where: bonds (distance) C4'-P energy: -142.823 bonds (distance) P-C4' energy: -139.717 flat angles C4'-P-C4' energy: -161.207 flat angles P-C4'-P energy: -119.723 tors. eta vs tors. theta energy: -215.147 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2291.272948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.272948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.261302 (E_RNA) where: Base-Base interactions energy: -1535.501 where: short stacking energy: -686.861 Base-Backbone interact. energy: -2.608 local terms energy: -758.152743 where: bonds (distance) C4'-P energy: -140.090 bonds (distance) P-C4' energy: -130.396 flat angles C4'-P-C4' energy: -167.584 flat angles P-C4'-P energy: -106.761 tors. eta vs tors. theta energy: -213.321 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2162.372248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.372248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.888569 (E_RNA) where: Base-Base interactions energy: -1436.819 where: short stacking energy: -619.381 Base-Backbone interact. energy: -1.705 local terms energy: -725.363679 where: bonds (distance) C4'-P energy: -133.881 bonds (distance) P-C4' energy: -130.341 flat angles C4'-P-C4' energy: -154.232 flat angles P-C4'-P energy: -101.792 tors. eta vs tors. theta energy: -205.118 Dist. restrs. and SS energy: 1.516 (S_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: 203 Temperature: 1.050000 Total energy: -2035.151060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.151060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.031557 (E_RNA) where: Base-Base interactions energy: -1374.265 where: short stacking energy: -567.680 Base-Backbone interact. energy: -5.076 local terms energy: -661.690855 where: bonds (distance) C4'-P energy: -121.315 bonds (distance) P-C4' energy: -140.817 flat angles C4'-P-C4' energy: -137.171 flat angles P-C4'-P energy: -94.240 tors. eta vs tors. theta energy: -168.148 Dist. restrs. and SS energy: 5.880 (S_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: 203 Temperature: 1.100000 Total energy: -1974.140077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.140077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.663942 (E_RNA) where: Base-Base interactions energy: -1322.667 where: short stacking energy: -581.604 Base-Backbone interact. energy: -3.888 local terms energy: -650.109331 where: bonds (distance) C4'-P energy: -133.730 bonds (distance) P-C4' energy: -127.713 flat angles C4'-P-C4' energy: -136.372 flat angles P-C4'-P energy: -78.867 tors. eta vs tors. theta energy: -173.428 Dist. restrs. and SS energy: 2.524 (S_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: 203 Temperature: 1.150000 Total energy: -1844.548518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.548518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.904878 (E_RNA) where: Base-Base interactions energy: -1225.334 where: short stacking energy: -521.612 Base-Backbone interact. energy: -2.232 local terms energy: -623.338554 where: bonds (distance) C4'-P energy: -114.641 bonds (distance) P-C4' energy: -109.776 flat angles C4'-P-C4' energy: -149.641 flat angles P-C4'-P energy: -84.572 tors. eta vs tors. theta energy: -164.708 Dist. restrs. and SS energy: 6.356 (S_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: 203 Temperature: 1.200000 Total energy: -1717.436281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.436281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.026016 (E_RNA) where: Base-Base interactions energy: -1118.504 where: short stacking energy: -506.570 Base-Backbone interact. energy: -1.990 local terms energy: -598.531407 where: bonds (distance) C4'-P energy: -133.649 bonds (distance) P-C4' energy: -123.948 flat angles C4'-P-C4' energy: -139.503 flat angles P-C4'-P energy: -71.597 tors. eta vs tors. theta energy: -129.834 Dist. restrs. and SS energy: 1.590 (S_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: 203 Temperature: 1.250000 Total energy: -1458.318158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.318158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.156987 (E_RNA) where: Base-Base interactions energy: -982.134 where: short stacking energy: -393.855 Base-Backbone interact. energy: 3.752 local terms energy: -488.774916 where: bonds (distance) C4'-P energy: -99.068 bonds (distance) P-C4' energy: -120.987 flat angles C4'-P-C4' energy: -121.089 flat angles P-C4'-P energy: -71.204 tors. eta vs tors. theta energy: -76.427 Dist. restrs. and SS energy: 8.839 (S_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: -1332.665363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.665363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.609132 (E_RNA) where: Base-Base interactions energy: -886.714 where: short stacking energy: -383.164 Base-Backbone interact. energy: -1.614 local terms energy: -461.280889 where: bonds (distance) C4'-P energy: -90.624 bonds (distance) P-C4' energy: -129.529 flat angles C4'-P-C4' energy: -90.517 flat angles P-C4'-P energy: -71.636 tors. eta vs tors. theta energy: -78.974 Dist. restrs. and SS energy: 16.944 (S_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: 203 Temperature: 1.350000 Total energy: -1275.714263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.714263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.776674 (E_RNA) where: Base-Base interactions energy: -832.966 where: short stacking energy: -370.867 Base-Backbone interact. energy: 1.065 local terms energy: -456.875521 where: bonds (distance) C4'-P energy: -94.029 bonds (distance) P-C4' energy: -108.702 flat angles C4'-P-C4' energy: -111.986 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -85.741 Dist. restrs. and SS energy: 13.062 (S_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: 204 Temperature: 0.900000 Total energy: -2425.072756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.072756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.156417 (E_RNA) where: Base-Base interactions energy: -1686.725 where: short stacking energy: -683.370 Base-Backbone interact. energy: -3.362 local terms energy: -743.070087 where: bonds (distance) C4'-P energy: -139.366 bonds (distance) P-C4' energy: -135.005 flat angles C4'-P-C4' energy: -165.016 flat angles P-C4'-P energy: -97.015 tors. eta vs tors. theta energy: -206.668 Dist. restrs. and SS energy: 8.084 (S_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: -2294.973456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.973456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.297945 (E_RNA) where: Base-Base interactions energy: -1553.896 where: short stacking energy: -667.871 Base-Backbone interact. energy: -3.772 local terms energy: -740.630350 where: bonds (distance) C4'-P energy: -126.407 bonds (distance) P-C4' energy: -139.957 flat angles C4'-P-C4' energy: -156.888 flat angles P-C4'-P energy: -106.621 tors. eta vs tors. theta energy: -210.756 Dist. restrs. and SS energy: 3.324 (S_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: 204 Temperature: 1.000000 Total energy: -2194.186356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.186356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.968584 (E_RNA) where: Base-Base interactions energy: -1478.438 where: short stacking energy: -634.203 Base-Backbone interact. energy: -2.640 local terms energy: -714.889890 where: bonds (distance) C4'-P energy: -126.093 bonds (distance) P-C4' energy: -138.522 flat angles C4'-P-C4' energy: -148.080 flat angles P-C4'-P energy: -100.029 tors. eta vs tors. theta energy: -202.166 Dist. restrs. and SS energy: 1.782 (S_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: 204 Temperature: 1.050000 Total energy: -2054.557611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.557611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.984219 (E_RNA) where: Base-Base interactions energy: -1371.616 where: short stacking energy: -618.400 Base-Backbone interact. energy: -4.829 local terms energy: -685.538677 where: bonds (distance) C4'-P energy: -128.871 bonds (distance) P-C4' energy: -128.317 flat angles C4'-P-C4' energy: -150.244 flat angles P-C4'-P energy: -95.830 tors. eta vs tors. theta energy: -182.277 Dist. restrs. and SS energy: 7.427 (S_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: 204 Temperature: 1.100000 Total energy: -1953.320794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.320794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.750292 (E_RNA) where: Base-Base interactions energy: -1309.669 where: short stacking energy: -575.205 Base-Backbone interact. energy: -2.083 local terms energy: -644.999234 where: bonds (distance) C4'-P energy: -136.730 bonds (distance) P-C4' energy: -99.936 flat angles C4'-P-C4' energy: -139.755 flat angles P-C4'-P energy: -95.928 tors. eta vs tors. theta energy: -172.650 Dist. restrs. and SS energy: 3.429 (S_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: 204 Temperature: 1.150000 Total energy: -1807.279608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.279608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.663647 (E_RNA) where: Base-Base interactions energy: -1214.079 where: short stacking energy: -513.676 Base-Backbone interact. energy: -2.015 local terms energy: -598.569483 where: bonds (distance) C4'-P energy: -116.230 bonds (distance) P-C4' energy: -110.453 flat angles C4'-P-C4' energy: -140.109 flat angles P-C4'-P energy: -81.092 tors. eta vs tors. theta energy: -150.686 Dist. restrs. and SS energy: 7.384 (S_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: 204 Temperature: 1.200000 Total energy: -1645.803759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.803759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.834581 (E_RNA) where: Base-Base interactions energy: -1091.964 where: short stacking energy: -444.294 Base-Backbone interact. energy: -1.028 local terms energy: -556.843127 where: bonds (distance) C4'-P energy: -133.075 bonds (distance) P-C4' energy: -123.470 flat angles C4'-P-C4' energy: -111.537 flat angles P-C4'-P energy: -73.093 tors. eta vs tors. theta energy: -115.669 Dist. restrs. and SS energy: 4.031 (S_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: -1560.822927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.822927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.947013 (E_RNA) where: Base-Base interactions energy: -1048.240 where: short stacking energy: -468.494 Base-Backbone interact. energy: 1.058 local terms energy: -519.764973 where: bonds (distance) C4'-P energy: -105.224 bonds (distance) P-C4' energy: -98.473 flat angles C4'-P-C4' energy: -126.013 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -119.528 Dist. restrs. and SS energy: 6.124 (S_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: 204 Temperature: 1.300000 Total energy: -1321.000293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.000293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.172221 (E_RNA) where: Base-Base interactions energy: -863.361 where: short stacking energy: -354.351 Base-Backbone interact. energy: -0.887 local terms energy: -468.924116 where: bonds (distance) C4'-P energy: -94.759 bonds (distance) P-C4' energy: -126.081 flat angles C4'-P-C4' energy: -109.963 flat angles P-C4'-P energy: -66.860 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1268.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.872021 (E_RNA) where: Base-Base interactions energy: -788.026 where: short stacking energy: -333.050 Base-Backbone interact. energy: -3.225 local terms energy: -493.620569 where: bonds (distance) C4'-P energy: -94.103 bonds (distance) P-C4' energy: -118.836 flat angles C4'-P-C4' energy: -123.240 flat angles P-C4'-P energy: -77.012 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 16.453 (S_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: 205 Temperature: 0.900000 Total energy: -2441.032012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.032012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.503996 (E_RNA) where: Base-Base interactions energy: -1683.439 where: short stacking energy: -701.669 Base-Backbone interact. energy: 0.425 local terms energy: -767.490423 where: bonds (distance) C4'-P energy: -134.884 bonds (distance) P-C4' energy: -149.226 flat angles C4'-P-C4' energy: -162.474 flat angles P-C4'-P energy: -109.750 tors. eta vs tors. theta energy: -211.157 Dist. restrs. and SS energy: 9.472 (S_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: 205 Temperature: 0.950000 Total energy: -2304.962674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.962674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.353574 (E_RNA) where: Base-Base interactions energy: -1548.194 where: short stacking energy: -698.025 Base-Backbone interact. energy: -3.947 local terms energy: -756.212852 where: bonds (distance) C4'-P energy: -136.344 bonds (distance) P-C4' energy: -140.251 flat angles C4'-P-C4' energy: -154.985 flat angles P-C4'-P energy: -109.776 tors. eta vs tors. theta energy: -214.856 Dist. restrs. and SS energy: 3.391 (S_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: 205 Temperature: 1.000000 Total energy: -2218.380692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.380692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.943184 (E_RNA) where: Base-Base interactions energy: -1485.671 where: short stacking energy: -686.839 Base-Backbone interact. energy: 2.207 local terms energy: -736.479068 where: bonds (distance) C4'-P energy: -132.102 bonds (distance) P-C4' energy: -136.066 flat angles C4'-P-C4' energy: -151.053 flat angles P-C4'-P energy: -113.597 tors. eta vs tors. theta energy: -203.661 Dist. restrs. and SS energy: 1.562 (S_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: 205 Temperature: 1.050000 Total energy: -2076.064996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.064996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.555601 (E_RNA) where: Base-Base interactions energy: -1392.356 where: short stacking energy: -573.143 Base-Backbone interact. energy: -3.413 local terms energy: -685.786288 where: bonds (distance) C4'-P energy: -136.066 bonds (distance) P-C4' energy: -136.825 flat angles C4'-P-C4' energy: -127.366 flat angles P-C4'-P energy: -102.687 tors. eta vs tors. theta energy: -182.843 Dist. restrs. and SS energy: 5.491 (S_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: 205 Temperature: 1.100000 Total energy: -1894.329179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.329179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.386008 (E_RNA) where: Base-Base interactions energy: -1262.269 where: short stacking energy: -541.113 Base-Backbone interact. energy: 7.445 local terms energy: -641.562295 where: bonds (distance) C4'-P energy: -131.594 bonds (distance) P-C4' energy: -125.992 flat angles C4'-P-C4' energy: -138.190 flat angles P-C4'-P energy: -75.875 tors. eta vs tors. theta energy: -169.912 Dist. restrs. and SS energy: 2.057 (S_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: 205 Temperature: 1.150000 Total energy: -1793.950388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.950388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.482893 (E_RNA) where: Base-Base interactions energy: -1189.797 where: short stacking energy: -508.930 Base-Backbone interact. energy: -5.196 local terms energy: -605.489334 where: bonds (distance) C4'-P energy: -119.111 bonds (distance) P-C4' energy: -125.504 flat angles C4'-P-C4' energy: -130.494 flat angles P-C4'-P energy: -73.097 tors. eta vs tors. theta energy: -157.283 Dist. restrs. and SS energy: 6.533 (S_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: 205 Temperature: 1.200000 Total energy: -1688.075435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.075435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.495339 (E_RNA) where: Base-Base interactions energy: -1133.405 where: short stacking energy: -455.472 Base-Backbone interact. energy: -2.796 local terms energy: -554.294335 where: bonds (distance) C4'-P energy: -108.997 bonds (distance) P-C4' energy: -109.145 flat angles C4'-P-C4' energy: -128.462 flat angles P-C4'-P energy: -79.566 tors. eta vs tors. theta energy: -128.124 Dist. restrs. and SS energy: 2.420 (S_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: -1585.534996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.962331 (E_RNA) where: Base-Base interactions energy: -1042.399 where: short stacking energy: -458.040 Base-Backbone interact. energy: -3.109 local terms energy: -549.453522 where: bonds (distance) C4'-P energy: -106.695 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -137.097 flat angles P-C4'-P energy: -83.707 tors. eta vs tors. theta energy: -118.175 Dist. restrs. and SS energy: 9.427 (S_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: 205 Temperature: 1.300000 Total energy: -1368.604191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.604191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.928832 (E_RNA) where: Base-Base interactions energy: -898.767 where: short stacking energy: -383.321 Base-Backbone interact. energy: -4.309 local terms energy: -474.852856 where: bonds (distance) C4'-P energy: -79.792 bonds (distance) P-C4' energy: -127.515 flat angles C4'-P-C4' energy: -97.479 flat angles P-C4'-P energy: -80.910 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1318.707489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.707489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.423013 (E_RNA) where: Base-Base interactions energy: -872.131 where: short stacking energy: -351.252 Base-Backbone interact. energy: -5.195 local terms energy: -448.097157 where: bonds (distance) C4'-P energy: -107.295 bonds (distance) P-C4' energy: -109.822 flat angles C4'-P-C4' energy: -100.608 flat angles P-C4'-P energy: -63.079 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 6.716 (S_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: 206 Temperature: 0.900000 Total energy: -2457.782197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.782197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.934906 (E_RNA) where: Base-Base interactions energy: -1684.379 where: short stacking energy: -715.526 Base-Backbone interact. energy: 1.295 local terms energy: -782.850670 where: bonds (distance) C4'-P energy: -146.588 bonds (distance) P-C4' energy: -135.692 flat angles C4'-P-C4' energy: -166.212 flat angles P-C4'-P energy: -111.804 tors. eta vs tors. theta energy: -222.556 Dist. restrs. and SS energy: 8.153 (S_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: 206 Temperature: 0.950000 Total energy: -2288.015153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.015153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.266944 (E_RNA) where: Base-Base interactions energy: -1553.873 where: short stacking energy: -722.866 Base-Backbone interact. energy: -1.922 local terms energy: -735.472410 where: bonds (distance) C4'-P energy: -123.768 bonds (distance) P-C4' energy: -138.354 flat angles C4'-P-C4' energy: -151.370 flat angles P-C4'-P energy: -103.278 tors. eta vs tors. theta energy: -218.702 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2199.919152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.919152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.460876 (E_RNA) where: Base-Base interactions energy: -1462.181 where: short stacking energy: -645.443 Base-Backbone interact. energy: -1.143 local terms energy: -738.136313 where: bonds (distance) C4'-P energy: -126.391 bonds (distance) P-C4' energy: -133.881 flat angles C4'-P-C4' energy: -158.405 flat angles P-C4'-P energy: -106.986 tors. eta vs tors. theta energy: -212.473 Dist. restrs. and SS energy: 1.542 (S_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: 206 Temperature: 1.050000 Total energy: -2035.958273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.958273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.736793 (E_RNA) where: Base-Base interactions energy: -1369.470 where: short stacking energy: -585.186 Base-Backbone interact. energy: -1.621 local terms energy: -671.646626 where: bonds (distance) C4'-P energy: -117.409 bonds (distance) P-C4' energy: -128.041 flat angles C4'-P-C4' energy: -151.953 flat angles P-C4'-P energy: -96.700 tors. eta vs tors. theta energy: -177.545 Dist. restrs. and SS energy: 6.779 (S_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: 206 Temperature: 1.100000 Total energy: -1872.128555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.128555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.982306 (E_RNA) where: Base-Base interactions energy: -1246.467 where: short stacking energy: -547.760 Base-Backbone interact. energy: -4.573 local terms energy: -624.941885 where: bonds (distance) C4'-P energy: -106.099 bonds (distance) P-C4' energy: -136.955 flat angles C4'-P-C4' energy: -138.546 flat angles P-C4'-P energy: -86.773 tors. eta vs tors. theta energy: -156.570 Dist. restrs. and SS energy: 3.854 (S_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: 206 Temperature: 1.150000 Total energy: -1746.182230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.182230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.100242 (E_RNA) where: Base-Base interactions energy: -1164.024 where: short stacking energy: -495.925 Base-Backbone interact. energy: -3.302 local terms energy: -584.774379 where: bonds (distance) C4'-P energy: -114.222 bonds (distance) P-C4' energy: -131.412 flat angles C4'-P-C4' energy: -123.220 flat angles P-C4'-P energy: -78.965 tors. eta vs tors. theta energy: -136.955 Dist. restrs. and SS energy: 5.918 (S_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: -1676.008067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.008067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.833594 (E_RNA) where: Base-Base interactions energy: -1102.650 where: short stacking energy: -458.141 Base-Backbone interact. energy: -1.816 local terms energy: -575.367307 where: bonds (distance) C4'-P energy: -112.095 bonds (distance) P-C4' energy: -128.801 flat angles C4'-P-C4' energy: -120.201 flat angles P-C4'-P energy: -85.454 tors. eta vs tors. theta energy: -128.817 Dist. restrs. and SS energy: 3.826 (S_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: 206 Temperature: 1.250000 Total energy: -1599.627259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.627259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.758421 (E_RNA) where: Base-Base interactions energy: -1015.001 where: short stacking energy: -459.039 Base-Backbone interact. energy: -0.278 local terms energy: -597.480129 where: bonds (distance) C4'-P energy: -128.659 bonds (distance) P-C4' energy: -127.768 flat angles C4'-P-C4' energy: -133.203 flat angles P-C4'-P energy: -78.632 tors. eta vs tors. theta energy: -129.218 Dist. restrs. and SS energy: 13.131 (S_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: 206 Temperature: 1.300000 Total energy: -1355.717071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.717071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.531444 (E_RNA) where: Base-Base interactions energy: -872.729 where: short stacking energy: -358.848 Base-Backbone interact. energy: -6.837 local terms energy: -483.965746 where: bonds (distance) C4'-P energy: -103.098 bonds (distance) P-C4' energy: -120.406 flat angles C4'-P-C4' energy: -106.993 flat angles P-C4'-P energy: -62.495 tors. eta vs tors. theta energy: -90.975 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1367.677857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.677857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.638112 (E_RNA) where: Base-Base interactions energy: -864.293 where: short stacking energy: -360.735 Base-Backbone interact. energy: -2.809 local terms energy: -507.536468 where: bonds (distance) C4'-P energy: -117.696 bonds (distance) P-C4' energy: -113.378 flat angles C4'-P-C4' energy: -123.412 flat angles P-C4'-P energy: -77.337 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: 6.960 (S_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: 207 Temperature: 0.900000 Total energy: -2436.312235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.312235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.518668 (E_RNA) where: Base-Base interactions energy: -1687.669 where: short stacking energy: -709.155 Base-Backbone interact. energy: -2.930 local terms energy: -753.919130 where: bonds (distance) C4'-P energy: -123.154 bonds (distance) P-C4' energy: -143.202 flat angles C4'-P-C4' energy: -166.644 flat angles P-C4'-P energy: -107.530 tors. eta vs tors. theta energy: -213.390 Dist. restrs. and SS energy: 8.206 (S_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: 207 Temperature: 0.950000 Total energy: -2313.165674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.165674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.573709 (E_RNA) where: Base-Base interactions energy: -1569.867 where: short stacking energy: -685.737 Base-Backbone interact. energy: 4.747 local terms energy: -753.453652 where: bonds (distance) C4'-P energy: -135.331 bonds (distance) P-C4' energy: -133.799 flat angles C4'-P-C4' energy: -147.226 flat angles P-C4'-P energy: -119.700 tors. eta vs tors. theta energy: -217.398 Dist. restrs. and SS energy: 5.408 (S_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: 207 Temperature: 1.000000 Total energy: -2178.617039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.617039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.292229 (E_RNA) where: Base-Base interactions energy: -1435.748 where: short stacking energy: -628.938 Base-Backbone interact. energy: -2.701 local terms energy: -741.842759 where: bonds (distance) C4'-P energy: -128.381 bonds (distance) P-C4' energy: -140.006 flat angles C4'-P-C4' energy: -162.965 flat angles P-C4'-P energy: -106.750 tors. eta vs tors. theta energy: -203.742 Dist. restrs. and SS energy: 1.675 (S_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: 207 Temperature: 1.050000 Total energy: -2043.987629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.987629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.272616 (E_RNA) where: Base-Base interactions energy: -1356.775 where: short stacking energy: -594.417 Base-Backbone interact. energy: -1.647 local terms energy: -691.849952 where: bonds (distance) C4'-P energy: -129.919 bonds (distance) P-C4' energy: -149.380 flat angles C4'-P-C4' energy: -150.546 flat angles P-C4'-P energy: -89.319 tors. eta vs tors. theta energy: -172.686 Dist. restrs. and SS energy: 6.285 (S_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: 207 Temperature: 1.100000 Total energy: -1862.790468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.790468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.931634 (E_RNA) where: Base-Base interactions energy: -1209.422 where: short stacking energy: -531.623 Base-Backbone interact. energy: -2.419 local terms energy: -653.090399 where: bonds (distance) C4'-P energy: -136.755 bonds (distance) P-C4' energy: -126.135 flat angles C4'-P-C4' energy: -133.143 flat angles P-C4'-P energy: -92.647 tors. eta vs tors. theta energy: -164.410 Dist. restrs. and SS energy: 2.141 (S_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: 207 Temperature: 1.150000 Total energy: -1736.373644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.373644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.575293 (E_RNA) where: Base-Base interactions energy: -1166.485 where: short stacking energy: -499.368 Base-Backbone interact. energy: -1.722 local terms energy: -573.367840 where: bonds (distance) C4'-P energy: -128.773 bonds (distance) P-C4' energy: -98.639 flat angles C4'-P-C4' energy: -126.922 flat angles P-C4'-P energy: -90.972 tors. eta vs tors. theta energy: -128.061 Dist. restrs. and SS energy: 5.202 (S_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: -1600.976278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.976278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.669797 (E_RNA) where: Base-Base interactions energy: -1047.997 where: short stacking energy: -428.097 Base-Backbone interact. energy: -0.514 local terms energy: -560.158661 where: bonds (distance) C4'-P energy: -126.426 bonds (distance) P-C4' energy: -108.269 flat angles C4'-P-C4' energy: -117.325 flat angles P-C4'-P energy: -92.757 tors. eta vs tors. theta energy: -115.381 Dist. restrs. and SS energy: 7.694 (S_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: 207 Temperature: 1.250000 Total energy: -1550.361626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.361626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.068275 (E_RNA) where: Base-Base interactions energy: -1011.870 where: short stacking energy: -430.530 Base-Backbone interact. energy: 1.007 local terms energy: -547.205403 where: bonds (distance) C4'-P energy: -112.896 bonds (distance) P-C4' energy: -117.184 flat angles C4'-P-C4' energy: -135.128 flat angles P-C4'-P energy: -68.444 tors. eta vs tors. theta energy: -113.553 Dist. restrs. and SS energy: 7.707 (S_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: 207 Temperature: 1.300000 Total energy: -1265.364659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.364659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.785229 (E_RNA) where: Base-Base interactions energy: -837.210 where: short stacking energy: -358.539 Base-Backbone interact. energy: 1.208 local terms energy: -456.783451 where: bonds (distance) C4'-P energy: -114.270 bonds (distance) P-C4' energy: -109.335 flat angles C4'-P-C4' energy: -98.024 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: 27.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1348.774483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.774483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.047626 (E_RNA) where: Base-Base interactions energy: -860.101 where: short stacking energy: -380.280 Base-Backbone interact. energy: 1.363 local terms energy: -496.308987 where: bonds (distance) C4'-P energy: -120.859 bonds (distance) P-C4' energy: -126.212 flat angles C4'-P-C4' energy: -97.326 flat angles P-C4'-P energy: -59.648 tors. eta vs tors. theta energy: -92.263 Dist. restrs. and SS energy: 6.273 (S_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: 208 Temperature: 0.900000 Total energy: -2428.828348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.828348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.915680 (E_RNA) where: Base-Base interactions energy: -1686.450 where: short stacking energy: -681.949 Base-Backbone interact. energy: -1.604 local terms energy: -747.861329 where: bonds (distance) C4'-P energy: -145.476 bonds (distance) P-C4' energy: -132.604 flat angles C4'-P-C4' energy: -159.344 flat angles P-C4'-P energy: -101.023 tors. eta vs tors. theta energy: -209.413 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2270.002492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.002492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.476450 (E_RNA) where: Base-Base interactions energy: -1527.807 where: short stacking energy: -664.381 Base-Backbone interact. energy: -3.938 local terms energy: -743.731810 where: bonds (distance) C4'-P energy: -136.930 bonds (distance) P-C4' energy: -140.623 flat angles C4'-P-C4' energy: -158.788 flat angles P-C4'-P energy: -97.824 tors. eta vs tors. theta energy: -209.567 Dist. restrs. and SS energy: 5.474 (S_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: 208 Temperature: 1.000000 Total energy: -2206.906722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.906722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.442556 (E_RNA) where: Base-Base interactions energy: -1475.497 where: short stacking energy: -659.453 Base-Backbone interact. energy: -2.064 local terms energy: -733.881656 where: bonds (distance) C4'-P energy: -144.078 bonds (distance) P-C4' energy: -126.742 flat angles C4'-P-C4' energy: -152.474 flat angles P-C4'-P energy: -104.384 tors. eta vs tors. theta energy: -206.204 Dist. restrs. and SS energy: 4.536 (S_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: 208 Temperature: 1.050000 Total energy: -2042.787261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.787261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.933372 (E_RNA) where: Base-Base interactions energy: -1383.075 where: short stacking energy: -585.888 Base-Backbone interact. energy: -0.941 local terms energy: -664.917660 where: bonds (distance) C4'-P energy: -129.250 bonds (distance) P-C4' energy: -132.895 flat angles C4'-P-C4' energy: -141.823 flat angles P-C4'-P energy: -103.571 tors. eta vs tors. theta energy: -157.379 Dist. restrs. and SS energy: 6.146 (S_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: 208 Temperature: 1.100000 Total energy: -1872.892994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.892994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.265184 (E_RNA) where: Base-Base interactions energy: -1259.390 where: short stacking energy: -530.073 Base-Backbone interact. energy: -5.011 local terms energy: -610.864240 where: bonds (distance) C4'-P energy: -116.990 bonds (distance) P-C4' energy: -114.682 flat angles C4'-P-C4' energy: -153.340 flat angles P-C4'-P energy: -71.860 tors. eta vs tors. theta energy: -153.992 Dist. restrs. and SS energy: 2.372 (S_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: 208 Temperature: 1.150000 Total energy: -1720.867604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.867604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.973182 (E_RNA) where: Base-Base interactions energy: -1141.652 where: short stacking energy: -505.324 Base-Backbone interact. energy: -3.714 local terms energy: -585.607800 where: bonds (distance) C4'-P energy: -109.284 bonds (distance) P-C4' energy: -129.880 flat angles C4'-P-C4' energy: -126.561 flat angles P-C4'-P energy: -78.084 tors. eta vs tors. theta energy: -141.800 Dist. restrs. and SS energy: 10.106 (S_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: -1637.186360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.186360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.238035 (E_RNA) where: Base-Base interactions energy: -1061.365 where: short stacking energy: -471.805 Base-Backbone interact. energy: -0.940 local terms energy: -583.932771 where: bonds (distance) C4'-P energy: -120.252 bonds (distance) P-C4' energy: -118.196 flat angles C4'-P-C4' energy: -125.349 flat angles P-C4'-P energy: -102.319 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9.052 (S_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: 208 Temperature: 1.250000 Total energy: -1599.160121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.160121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.659848 (E_RNA) where: Base-Base interactions energy: -1046.371 where: short stacking energy: -435.763 Base-Backbone interact. energy: 0.191 local terms energy: -555.480718 where: bonds (distance) C4'-P energy: -120.750 bonds (distance) P-C4' energy: -137.497 flat angles C4'-P-C4' energy: -118.011 flat angles P-C4'-P energy: -66.062 tors. eta vs tors. theta energy: -113.161 Dist. restrs. and SS energy: 2.500 (S_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: -1358.683304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.683304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.691865 (E_RNA) where: Base-Base interactions energy: -883.860 where: short stacking energy: -361.514 Base-Backbone interact. energy: -1.614 local terms energy: -479.217844 where: bonds (distance) C4'-P energy: -121.268 bonds (distance) P-C4' energy: -106.975 flat angles C4'-P-C4' energy: -104.094 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -84.619 Dist. restrs. and SS energy: 6.009 (S_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: 208 Temperature: 1.350000 Total energy: -1184.090883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.090883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.415291 (E_RNA) where: Base-Base interactions energy: -774.976 where: short stacking energy: -321.549 Base-Backbone interact. energy: -1.321 local terms energy: -425.118492 where: bonds (distance) C4'-P energy: -80.423 bonds (distance) P-C4' energy: -118.228 flat angles C4'-P-C4' energy: -108.476 flat angles P-C4'-P energy: -59.460 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 17.324 (S_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: 209 Temperature: 0.900000 Total energy: -2459.847804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.847804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.857473 (E_RNA) where: Base-Base interactions energy: -1716.510 where: short stacking energy: -693.130 Base-Backbone interact. energy: -0.024 local terms energy: -750.323443 where: bonds (distance) C4'-P energy: -128.503 bonds (distance) P-C4' energy: -145.107 flat angles C4'-P-C4' energy: -145.038 flat angles P-C4'-P energy: -118.919 tors. eta vs tors. theta energy: -212.757 Dist. restrs. and SS energy: 7.010 (S_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: 209 Temperature: 0.950000 Total energy: -2188.527826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.527826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.398213 (E_RNA) where: Base-Base interactions energy: -1466.232 where: short stacking energy: -634.809 Base-Backbone interact. energy: 1.489 local terms energy: -725.655174 where: bonds (distance) C4'-P energy: -138.758 bonds (distance) P-C4' energy: -132.372 flat angles C4'-P-C4' energy: -146.245 flat angles P-C4'-P energy: -108.513 tors. eta vs tors. theta energy: -199.767 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. 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: -2249.984440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.984440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.634794 (E_RNA) where: Base-Base interactions energy: -1524.901 where: short stacking energy: -669.391 Base-Backbone interact. energy: -5.695 local terms energy: -724.038313 where: bonds (distance) C4'-P energy: -129.982 bonds (distance) P-C4' energy: -135.021 flat angles C4'-P-C4' energy: -142.994 flat angles P-C4'-P energy: -107.051 tors. eta vs tors. theta energy: -208.991 Dist. restrs. and SS energy: 4.650 (S_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: 209 Temperature: 1.050000 Total energy: -2031.072652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.072652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.024893 (E_RNA) where: Base-Base interactions energy: -1364.878 where: short stacking energy: -603.713 Base-Backbone interact. energy: -4.385 local terms energy: -666.762091 where: bonds (distance) C4'-P energy: -122.158 bonds (distance) P-C4' energy: -126.390 flat angles C4'-P-C4' energy: -151.876 flat angles P-C4'-P energy: -95.270 tors. eta vs tors. theta energy: -171.068 Dist. restrs. and SS energy: 4.952 (S_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: 209 Temperature: 1.100000 Total energy: -1840.562575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.562575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.220110 (E_RNA) where: Base-Base interactions energy: -1209.555 where: short stacking energy: -523.792 Base-Backbone interact. energy: -3.753 local terms energy: -629.912907 where: bonds (distance) C4'-P energy: -128.468 bonds (distance) P-C4' energy: -122.310 flat angles C4'-P-C4' energy: -145.442 flat angles P-C4'-P energy: -73.422 tors. eta vs tors. theta energy: -160.271 Dist. restrs. and SS energy: 2.658 (S_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: 209 Temperature: 1.150000 Total energy: -1717.896891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.896891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.212318 (E_RNA) where: Base-Base interactions energy: -1138.714 where: short stacking energy: -483.821 Base-Backbone interact. energy: 3.330 local terms energy: -588.828248 where: bonds (distance) C4'-P energy: -122.061 bonds (distance) P-C4' energy: -127.170 flat angles C4'-P-C4' energy: -128.843 flat angles P-C4'-P energy: -78.713 tors. eta vs tors. theta energy: -132.041 Dist. restrs. and SS energy: 6.315 (S_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: -1615.399088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.399088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.373776 (E_RNA) where: Base-Base interactions energy: -1092.568 where: short stacking energy: -458.214 Base-Backbone interact. energy: -4.583 local terms energy: -523.223375 where: bonds (distance) C4'-P energy: -112.754 bonds (distance) P-C4' energy: -96.397 flat angles C4'-P-C4' energy: -138.076 flat angles P-C4'-P energy: -67.534 tors. eta vs tors. theta energy: -108.462 Dist. restrs. and SS energy: 4.975 (S_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: 209 Temperature: 1.250000 Total energy: -1464.204503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.204503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.177212 (E_RNA) where: Base-Base interactions energy: -965.194 where: short stacking energy: -389.495 Base-Backbone interact. energy: -3.006 local terms energy: -506.977349 where: bonds (distance) C4'-P energy: -107.780 bonds (distance) P-C4' energy: -118.681 flat angles C4'-P-C4' energy: -114.836 flat angles P-C4'-P energy: -82.676 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: 10.973 (S_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: -1409.691996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.691996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.821781 (E_RNA) where: Base-Base interactions energy: -966.898 where: short stacking energy: -400.128 Base-Backbone interact. energy: 1.485 local terms energy: -446.408702 where: bonds (distance) C4'-P energy: -72.063 bonds (distance) P-C4' energy: -123.505 flat angles C4'-P-C4' energy: -100.114 flat angles P-C4'-P energy: -56.031 tors. eta vs tors. theta energy: -94.696 Dist. restrs. and SS energy: 2.130 (S_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: 209 Temperature: 1.350000 Total energy: -1178.831344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.831344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.940845 (E_RNA) where: Base-Base interactions energy: -746.596 where: short stacking energy: -309.614 Base-Backbone interact. energy: 2.980 local terms energy: -457.324823 where: bonds (distance) C4'-P energy: -108.774 bonds (distance) P-C4' energy: -132.052 flat angles C4'-P-C4' energy: -113.694 flat angles P-C4'-P energy: -63.242 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 22.110 (S_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: 210 Temperature: 0.900000 Total energy: -2463.254843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.254843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.007710 (E_RNA) where: Base-Base interactions energy: -1698.744 where: short stacking energy: -690.839 Base-Backbone interact. energy: 0.341 local terms energy: -772.605269 where: bonds (distance) C4'-P energy: -136.451 bonds (distance) P-C4' energy: -140.057 flat angles C4'-P-C4' energy: -175.961 flat angles P-C4'-P energy: -102.986 tors. eta vs tors. theta energy: -217.150 Dist. restrs. and SS energy: 7.753 (S_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: 210 Temperature: 0.950000 Total energy: -2237.770328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.770328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.543315 (E_RNA) where: Base-Base interactions energy: -1484.868 where: short stacking energy: -660.896 Base-Backbone interact. energy: -3.040 local terms energy: -750.635594 where: bonds (distance) C4'-P energy: -141.681 bonds (distance) P-C4' energy: -134.710 flat angles C4'-P-C4' energy: -164.801 flat angles P-C4'-P energy: -95.282 tors. eta vs tors. theta energy: -214.161 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. 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: -2267.685810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.685810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.542525 (E_RNA) where: Base-Base interactions energy: -1559.297 where: short stacking energy: -674.217 Base-Backbone interact. energy: -2.133 local terms energy: -711.113330 where: bonds (distance) C4'-P energy: -108.896 bonds (distance) P-C4' energy: -136.156 flat angles C4'-P-C4' energy: -149.559 flat angles P-C4'-P energy: -99.285 tors. eta vs tors. theta energy: -217.217 Dist. restrs. and SS energy: 4.857 (S_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: 210 Temperature: 1.050000 Total energy: -2048.996284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.996284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.985460 (E_RNA) where: Base-Base interactions energy: -1402.760 where: short stacking energy: -577.231 Base-Backbone interact. energy: -1.577 local terms energy: -651.649208 where: bonds (distance) C4'-P energy: -109.991 bonds (distance) P-C4' energy: -132.091 flat angles C4'-P-C4' energy: -150.189 flat angles P-C4'-P energy: -92.486 tors. eta vs tors. theta energy: -166.892 Dist. restrs. and SS energy: 6.989 (S_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: 210 Temperature: 1.100000 Total energy: -1841.168848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.168848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.238735 (E_RNA) where: Base-Base interactions energy: -1271.741 where: short stacking energy: -546.676 Base-Backbone interact. energy: -6.547 local terms energy: -563.951550 where: bonds (distance) C4'-P energy: -106.678 bonds (distance) P-C4' energy: -121.561 flat angles C4'-P-C4' energy: -112.993 flat angles P-C4'-P energy: -79.860 tors. eta vs tors. theta energy: -142.860 Dist. restrs. and SS energy: 1.070 (S_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: 210 Temperature: 1.150000 Total energy: -1730.897847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.897847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.246881 (E_RNA) where: Base-Base interactions energy: -1141.168 where: short stacking energy: -488.470 Base-Backbone interact. energy: -6.061 local terms energy: -593.018047 where: bonds (distance) C4'-P energy: -114.387 bonds (distance) P-C4' energy: -127.236 flat angles C4'-P-C4' energy: -129.695 flat angles P-C4'-P energy: -87.058 tors. eta vs tors. theta energy: -134.643 Dist. restrs. and SS energy: 9.349 (S_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: -1628.393928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.393928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.581183 (E_RNA) where: Base-Base interactions energy: -1071.845 where: short stacking energy: -494.027 Base-Backbone interact. energy: 2.220 local terms energy: -567.956789 where: bonds (distance) C4'-P energy: -97.013 bonds (distance) P-C4' energy: -130.992 flat angles C4'-P-C4' energy: -126.963 flat angles P-C4'-P energy: -82.728 tors. eta vs tors. theta energy: -130.261 Dist. restrs. and SS energy: 9.187 (S_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: 210 Temperature: 1.250000 Total energy: -1457.192425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.192425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.468598 (E_RNA) where: Base-Base interactions energy: -941.185 where: short stacking energy: -394.480 Base-Backbone interact. energy: -2.148 local terms energy: -517.136349 where: bonds (distance) C4'-P energy: -112.017 bonds (distance) P-C4' energy: -114.006 flat angles C4'-P-C4' energy: -120.249 flat angles P-C4'-P energy: -67.437 tors. eta vs tors. theta energy: -103.427 Dist. restrs. and SS energy: 3.276 (S_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: -1373.515120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.515120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.787091 (E_RNA) where: Base-Base interactions energy: -888.790 where: short stacking energy: -384.702 Base-Backbone interact. energy: 6.289 local terms energy: -500.286042 where: bonds (distance) C4'-P energy: -102.438 bonds (distance) P-C4' energy: -128.962 flat angles C4'-P-C4' energy: -140.725 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 9.272 (S_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: 210 Temperature: 1.350000 Total energy: -1141.069883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.069883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.544275 (E_RNA) where: Base-Base interactions energy: -707.728 where: short stacking energy: -324.845 Base-Backbone interact. energy: -2.983 local terms energy: -457.833233 where: bonds (distance) C4'-P energy: -108.210 bonds (distance) P-C4' energy: -102.039 flat angles C4'-P-C4' energy: -108.859 flat angles P-C4'-P energy: -72.170 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 27.474 (S_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: 211 Temperature: 0.900000 Total energy: -2465.895457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.895457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.726785 (E_RNA) where: Base-Base interactions energy: -1697.868 where: short stacking energy: -690.059 Base-Backbone interact. energy: -5.409 local terms energy: -770.450264 where: bonds (distance) C4'-P energy: -147.199 bonds (distance) P-C4' energy: -132.938 flat angles C4'-P-C4' energy: -153.967 flat angles P-C4'-P energy: -113.518 tors. eta vs tors. theta energy: -222.829 Dist. restrs. and SS energy: 7.831 (S_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: 211 Temperature: 0.950000 Total energy: -2257.768568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.768568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.813037 (E_RNA) where: Base-Base interactions energy: -1502.713 where: short stacking energy: -692.850 Base-Backbone interact. energy: -3.853 local terms energy: -752.247255 where: bonds (distance) C4'-P energy: -130.959 bonds (distance) P-C4' energy: -122.248 flat angles C4'-P-C4' energy: -158.096 flat angles P-C4'-P energy: -117.470 tors. eta vs tors. theta energy: -223.474 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. 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: -2207.192304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.192304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.753960 (E_RNA) where: Base-Base interactions energy: -1513.638 where: short stacking energy: -643.775 Base-Backbone interact. energy: -1.793 local terms energy: -697.323484 where: bonds (distance) C4'-P energy: -128.099 bonds (distance) P-C4' energy: -125.172 flat angles C4'-P-C4' energy: -144.205 flat angles P-C4'-P energy: -100.956 tors. eta vs tors. theta energy: -198.892 Dist. restrs. and SS energy: 5.562 (S_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: 211 Temperature: 1.050000 Total energy: -2096.335095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.335095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.228815 (E_RNA) where: Base-Base interactions energy: -1397.582 where: short stacking energy: -583.271 Base-Backbone interact. energy: -3.846 local terms energy: -698.801297 where: bonds (distance) C4'-P energy: -136.651 bonds (distance) P-C4' energy: -126.091 flat angles C4'-P-C4' energy: -154.794 flat angles P-C4'-P energy: -96.512 tors. eta vs tors. theta energy: -184.753 Dist. restrs. and SS energy: 3.894 (S_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: 211 Temperature: 1.100000 Total energy: -1911.304139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.304139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.219070 (E_RNA) where: Base-Base interactions energy: -1271.538 where: short stacking energy: -572.962 Base-Backbone interact. energy: -3.089 local terms energy: -638.592373 where: bonds (distance) C4'-P energy: -131.320 bonds (distance) P-C4' energy: -128.505 flat angles C4'-P-C4' energy: -136.847 flat angles P-C4'-P energy: -77.362 tors. eta vs tors. theta energy: -164.558 Dist. restrs. and SS energy: 1.915 (S_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: 211 Temperature: 1.150000 Total energy: -1745.984232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.984232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.296299 (E_RNA) where: Base-Base interactions energy: -1170.455 where: short stacking energy: -486.160 Base-Backbone interact. energy: -5.021 local terms energy: -577.819571 where: bonds (distance) C4'-P energy: -117.673 bonds (distance) P-C4' energy: -126.450 flat angles C4'-P-C4' energy: -124.538 flat angles P-C4'-P energy: -85.625 tors. eta vs tors. theta energy: -123.534 Dist. restrs. and SS energy: 7.312 (S_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: -1611.804398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.804398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.491277 (E_RNA) where: Base-Base interactions energy: -1062.657 where: short stacking energy: -449.096 Base-Backbone interact. energy: 0.371 local terms energy: -554.205683 where: bonds (distance) C4'-P energy: -117.494 bonds (distance) P-C4' energy: -110.426 flat angles C4'-P-C4' energy: -128.671 flat angles P-C4'-P energy: -83.853 tors. eta vs tors. theta energy: -113.762 Dist. restrs. and SS energy: 4.687 (S_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: 211 Temperature: 1.250000 Total energy: -1506.563796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.563796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.238294 (E_RNA) where: Base-Base interactions energy: -997.595 where: short stacking energy: -440.752 Base-Backbone interact. energy: 0.499 local terms energy: -514.142203 where: bonds (distance) C4'-P energy: -120.661 bonds (distance) P-C4' energy: -106.568 flat angles C4'-P-C4' energy: -98.930 flat angles P-C4'-P energy: -73.206 tors. eta vs tors. theta energy: -114.777 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1408.751092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.751092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.490620 (E_RNA) where: Base-Base interactions energy: -943.575 where: short stacking energy: -413.064 Base-Backbone interact. energy: 1.527 local terms energy: -472.442485 where: bonds (distance) C4'-P energy: -113.818 bonds (distance) P-C4' energy: -93.195 flat angles C4'-P-C4' energy: -107.022 flat angles P-C4'-P energy: -66.535 tors. eta vs tors. theta energy: -91.872 Dist. restrs. and SS energy: 5.740 (S_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: 211 Temperature: 1.350000 Total energy: -1272.691020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.691020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.296457 (E_RNA) where: Base-Base interactions energy: -821.231 where: short stacking energy: -353.955 Base-Backbone interact. energy: -0.547 local terms energy: -468.518812 where: bonds (distance) C4'-P energy: -94.535 bonds (distance) P-C4' energy: -123.196 flat angles C4'-P-C4' energy: -109.061 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: 17.605 (S_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: 212 Temperature: 0.900000 Total energy: -2461.629770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.629770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.575456 (E_RNA) where: Base-Base interactions energy: -1707.196 where: short stacking energy: -687.130 Base-Backbone interact. energy: -4.735 local terms energy: -757.644258 where: bonds (distance) C4'-P energy: -141.534 bonds (distance) P-C4' energy: -139.597 flat angles C4'-P-C4' energy: -162.320 flat angles P-C4'-P energy: -102.029 tors. eta vs tors. theta energy: -212.164 Dist. restrs. and SS energy: 7.946 (S_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: 212 Temperature: 0.950000 Total energy: -2249.549421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.549421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.719726 (E_RNA) where: Base-Base interactions energy: -1484.762 where: short stacking energy: -672.385 Base-Backbone interact. energy: -1.603 local terms energy: -764.354489 where: bonds (distance) C4'-P energy: -140.774 bonds (distance) P-C4' energy: -139.383 flat angles C4'-P-C4' energy: -162.922 flat angles P-C4'-P energy: -105.803 tors. eta vs tors. theta energy: -215.471 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2239.702766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.702766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.200924 (E_RNA) where: Base-Base interactions energy: -1517.599 where: short stacking energy: -653.483 Base-Backbone interact. energy: -1.346 local terms energy: -729.256163 where: bonds (distance) C4'-P energy: -133.200 bonds (distance) P-C4' energy: -134.166 flat angles C4'-P-C4' energy: -152.326 flat angles P-C4'-P energy: -104.552 tors. eta vs tors. theta energy: -205.013 Dist. restrs. and SS energy: 8.498 (S_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: 212 Temperature: 1.050000 Total energy: -2061.682858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.682858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.480979 (E_RNA) where: Base-Base interactions energy: -1379.630 where: short stacking energy: -566.705 Base-Backbone interact. energy: -3.562 local terms energy: -683.289507 where: bonds (distance) C4'-P energy: -140.801 bonds (distance) P-C4' energy: -142.096 flat angles C4'-P-C4' energy: -137.620 flat angles P-C4'-P energy: -100.462 tors. eta vs tors. theta energy: -162.310 Dist. restrs. and SS energy: 4.798 (S_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: 212 Temperature: 1.100000 Total energy: -1882.706032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.706032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.381328 (E_RNA) where: Base-Base interactions energy: -1244.032 where: short stacking energy: -535.109 Base-Backbone interact. energy: -4.429 local terms energy: -635.920404 where: bonds (distance) C4'-P energy: -128.391 bonds (distance) P-C4' energy: -114.244 flat angles C4'-P-C4' energy: -139.278 flat angles P-C4'-P energy: -98.338 tors. eta vs tors. theta energy: -155.670 Dist. restrs. and SS energy: 1.675 (S_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: 212 Temperature: 1.150000 Total energy: -1760.608420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.608420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.018018 (E_RNA) where: Base-Base interactions energy: -1161.169 where: short stacking energy: -512.451 Base-Backbone interact. energy: -3.953 local terms energy: -603.895883 where: bonds (distance) C4'-P energy: -131.474 bonds (distance) P-C4' energy: -110.801 flat angles C4'-P-C4' energy: -129.494 flat angles P-C4'-P energy: -80.284 tors. eta vs tors. theta energy: -151.843 Dist. restrs. and SS energy: 8.410 (S_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: 212 Temperature: 1.200000 Total energy: -1622.483878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.483878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.196913 (E_RNA) where: Base-Base interactions energy: -1063.890 where: short stacking energy: -470.809 Base-Backbone interact. energy: -1.532 local terms energy: -562.775198 where: bonds (distance) C4'-P energy: -105.922 bonds (distance) P-C4' energy: -124.781 flat angles C4'-P-C4' energy: -125.114 flat angles P-C4'-P energy: -93.225 tors. eta vs tors. theta energy: -113.733 Dist. restrs. and SS energy: 5.713 (S_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: 212 Temperature: 1.250000 Total energy: -1492.023310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.023310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.633184 (E_RNA) where: Base-Base interactions energy: -993.022 where: short stacking energy: -403.291 Base-Backbone interact. energy: 2.529 local terms energy: -513.140685 where: bonds (distance) C4'-P energy: -100.969 bonds (distance) P-C4' energy: -121.773 flat angles C4'-P-C4' energy: -112.991 flat angles P-C4'-P energy: -82.880 tors. eta vs tors. theta energy: -94.527 Dist. restrs. and SS energy: 11.610 (S_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: 212 Temperature: 1.300000 Total energy: -1419.892792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.892792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.693732 (E_RNA) where: Base-Base interactions energy: -914.106 where: short stacking energy: -375.829 Base-Backbone interact. energy: -3.644 local terms energy: -507.943671 where: bonds (distance) C4'-P energy: -139.909 bonds (distance) P-C4' energy: -108.598 flat angles C4'-P-C4' energy: -120.283 flat angles P-C4'-P energy: -64.451 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: 5.801 (S_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: 212 Temperature: 1.350000 Total energy: -1261.089739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.089739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.859039 (E_RNA) where: Base-Base interactions energy: -826.535 where: short stacking energy: -367.811 Base-Backbone interact. energy: 0.719 local terms energy: -450.043788 where: bonds (distance) C4'-P energy: -92.563 bonds (distance) P-C4' energy: -101.886 flat angles C4'-P-C4' energy: -129.121 flat angles P-C4'-P energy: -64.554 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 14.769 (S_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: 213 Temperature: 0.900000 Total energy: -2444.630212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.630212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.791808 (E_RNA) where: Base-Base interactions energy: -1671.804 where: short stacking energy: -709.458 Base-Backbone interact. energy: -0.713 local terms energy: -780.275545 where: bonds (distance) C4'-P energy: -150.410 bonds (distance) P-C4' energy: -135.800 flat angles C4'-P-C4' energy: -167.985 flat angles P-C4'-P energy: -103.156 tors. eta vs tors. theta energy: -222.925 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2270.771047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.771047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.346366 (E_RNA) where: Base-Base interactions energy: -1550.905 where: short stacking energy: -665.296 Base-Backbone interact. energy: -3.709 local terms energy: -724.732629 where: bonds (distance) C4'-P energy: -134.305 bonds (distance) P-C4' energy: -141.205 flat angles C4'-P-C4' energy: -147.791 flat angles P-C4'-P energy: -92.845 tors. eta vs tors. theta energy: -208.587 Dist. restrs. and SS energy: 8.575 (S_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: 213 Temperature: 1.000000 Total energy: -2157.883475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.883475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.686097 (E_RNA) where: Base-Base interactions energy: -1428.030 where: short stacking energy: -617.887 Base-Backbone interact. energy: -4.842 local terms energy: -726.813788 where: bonds (distance) C4'-P energy: -128.849 bonds (distance) P-C4' energy: -143.042 flat angles C4'-P-C4' energy: -160.535 flat angles P-C4'-P energy: -96.421 tors. eta vs tors. theta energy: -197.967 Dist. restrs. and SS energy: 1.803 (S_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: 213 Temperature: 1.050000 Total energy: -2073.656269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.656269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.363066 (E_RNA) where: Base-Base interactions energy: -1381.658 where: short stacking energy: -586.619 Base-Backbone interact. energy: -0.923 local terms energy: -695.781264 where: bonds (distance) C4'-P energy: -146.984 bonds (distance) P-C4' energy: -132.501 flat angles C4'-P-C4' energy: -148.191 flat angles P-C4'-P energy: -104.699 tors. eta vs tors. theta energy: -163.406 Dist. restrs. and SS energy: 4.707 (S_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: 213 Temperature: 1.100000 Total energy: -1900.481870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.481870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.685249 (E_RNA) where: Base-Base interactions energy: -1263.993 where: short stacking energy: -558.599 Base-Backbone interact. energy: 2.170 local terms energy: -640.862456 where: bonds (distance) C4'-P energy: -126.586 bonds (distance) P-C4' energy: -130.941 flat angles C4'-P-C4' energy: -140.291 flat angles P-C4'-P energy: -83.146 tors. eta vs tors. theta energy: -159.898 Dist. restrs. and SS energy: 2.203 (S_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: 213 Temperature: 1.150000 Total energy: -1732.904147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.904147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.521222 (E_RNA) where: Base-Base interactions energy: -1140.552 where: short stacking energy: -483.014 Base-Backbone interact. energy: -5.240 local terms energy: -592.729375 where: bonds (distance) C4'-P energy: -112.861 bonds (distance) P-C4' energy: -125.768 flat angles C4'-P-C4' energy: -133.449 flat angles P-C4'-P energy: -82.147 tors. eta vs tors. theta energy: -138.505 Dist. restrs. and SS energy: 5.617 (S_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: 213 Temperature: 1.200000 Total energy: -1628.934226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.934226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.373351 (E_RNA) where: Base-Base interactions energy: -1054.665 where: short stacking energy: -453.882 Base-Backbone interact. energy: -1.477 local terms energy: -575.231367 where: bonds (distance) C4'-P energy: -120.176 bonds (distance) P-C4' energy: -113.989 flat angles C4'-P-C4' energy: -139.974 flat angles P-C4'-P energy: -89.014 tors. eta vs tors. theta energy: -112.078 Dist. restrs. and SS energy: 2.439 (S_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: 213 Temperature: 1.250000 Total energy: -1483.247746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.247746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.512089 (E_RNA) where: Base-Base interactions energy: -974.338 where: short stacking energy: -420.197 Base-Backbone interact. energy: -1.707 local terms energy: -512.466461 where: bonds (distance) C4'-P energy: -91.278 bonds (distance) P-C4' energy: -122.579 flat angles C4'-P-C4' energy: -122.128 flat angles P-C4'-P energy: -64.763 tors. eta vs tors. theta energy: -111.719 Dist. restrs. and SS energy: 5.264 (S_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: -1407.809570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.809570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.596358 (E_RNA) where: Base-Base interactions energy: -928.724 where: short stacking energy: -391.293 Base-Backbone interact. energy: 3.543 local terms energy: -489.415533 where: bonds (distance) C4'-P energy: -95.329 bonds (distance) P-C4' energy: -131.128 flat angles C4'-P-C4' energy: -135.444 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -79.529 Dist. restrs. and SS energy: 6.787 (S_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: 213 Temperature: 1.350000 Total energy: -1260.439453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.439453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.502771 (E_RNA) where: Base-Base interactions energy: -826.562 where: short stacking energy: -350.434 Base-Backbone interact. energy: 0.757 local terms energy: -449.697210 where: bonds (distance) C4'-P energy: -97.296 bonds (distance) P-C4' energy: -117.790 flat angles C4'-P-C4' energy: -112.457 flat angles P-C4'-P energy: -58.060 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 15.063 (S_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: 214 Temperature: 0.900000 Total energy: -2462.324956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.324956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.977684 (E_RNA) where: Base-Base interactions energy: -1696.473 where: short stacking energy: -691.263 Base-Backbone interact. energy: -0.743 local terms energy: -772.761353 where: bonds (distance) C4'-P energy: -148.877 bonds (distance) P-C4' energy: -140.518 flat angles C4'-P-C4' energy: -168.363 flat angles P-C4'-P energy: -98.582 tors. eta vs tors. theta energy: -216.422 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2268.510471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.510471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.865067 (E_RNA) where: Base-Base interactions energy: -1547.300 where: short stacking energy: -664.398 Base-Backbone interact. energy: -4.507 local terms energy: -723.058079 where: bonds (distance) C4'-P energy: -120.056 bonds (distance) P-C4' energy: -144.893 flat angles C4'-P-C4' energy: -152.426 flat angles P-C4'-P energy: -94.956 tors. eta vs tors. theta energy: -210.727 Dist. restrs. and SS energy: 6.355 (S_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: 214 Temperature: 1.000000 Total energy: -2152.273326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.273326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.274076 (E_RNA) where: Base-Base interactions energy: -1463.305 where: short stacking energy: -619.271 Base-Backbone interact. energy: 0.158 local terms energy: -698.127507 where: bonds (distance) C4'-P energy: -134.163 bonds (distance) P-C4' energy: -116.548 flat angles C4'-P-C4' energy: -159.132 flat angles P-C4'-P energy: -95.215 tors. eta vs tors. theta energy: -193.070 Dist. restrs. and SS energy: 9.001 (S_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: -2052.165733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.165733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.305566 (E_RNA) where: Base-Base interactions energy: -1365.421 where: short stacking energy: -587.966 Base-Backbone interact. energy: 0.788 local terms energy: -689.672109 where: bonds (distance) C4'-P energy: -122.728 bonds (distance) P-C4' energy: -125.755 flat angles C4'-P-C4' energy: -159.086 flat angles P-C4'-P energy: -95.691 tors. eta vs tors. theta energy: -186.412 Dist. restrs. and SS energy: 2.140 (S_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: 214 Temperature: 1.100000 Total energy: -1900.101696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.101696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.318066 (E_RNA) where: Base-Base interactions energy: -1284.503 where: short stacking energy: -556.917 Base-Backbone interact. energy: 2.444 local terms energy: -623.259402 where: bonds (distance) C4'-P energy: -111.905 bonds (distance) P-C4' energy: -142.907 flat angles C4'-P-C4' energy: -136.520 flat angles P-C4'-P energy: -78.317 tors. eta vs tors. theta energy: -153.610 Dist. restrs. and SS energy: 5.216 (S_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: 214 Temperature: 1.150000 Total energy: -1701.833025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.833025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.321802 (E_RNA) where: Base-Base interactions energy: -1168.515 where: short stacking energy: -493.399 Base-Backbone interact. energy: -3.417 local terms energy: -535.390379 where: bonds (distance) C4'-P energy: -113.815 bonds (distance) P-C4' energy: -104.292 flat angles C4'-P-C4' energy: -123.760 flat angles P-C4'-P energy: -67.428 tors. eta vs tors. theta energy: -126.096 Dist. restrs. and SS energy: 5.489 (S_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: -1612.746461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.746461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.863843 (E_RNA) where: Base-Base interactions energy: -1064.993 where: short stacking energy: -431.738 Base-Backbone interact. energy: -1.112 local terms energy: -555.759695 where: bonds (distance) C4'-P energy: -121.426 bonds (distance) P-C4' energy: -116.843 flat angles C4'-P-C4' energy: -128.162 flat angles P-C4'-P energy: -76.348 tors. eta vs tors. theta energy: -112.981 Dist. restrs. and SS energy: 9.117 (S_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: 214 Temperature: 1.250000 Total energy: -1508.421599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.421599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.434587 (E_RNA) where: Base-Base interactions energy: -962.862 where: short stacking energy: -417.916 Base-Backbone interact. energy: 0.647 local terms energy: -556.219165 where: bonds (distance) C4'-P energy: -117.467 bonds (distance) P-C4' energy: -114.586 flat angles C4'-P-C4' energy: -135.304 flat angles P-C4'-P energy: -86.808 tors. eta vs tors. theta energy: -102.055 Dist. restrs. and SS energy: 10.013 (S_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: -1462.956759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.956759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.385892 (E_RNA) where: Base-Base interactions energy: -970.434 where: short stacking energy: -403.628 Base-Backbone interact. energy: 2.771 local terms energy: -498.722999 where: bonds (distance) C4'-P energy: -119.501 bonds (distance) P-C4' energy: -108.601 flat angles C4'-P-C4' energy: -108.429 flat angles P-C4'-P energy: -70.577 tors. eta vs tors. theta energy: -91.616 Dist. restrs. and SS energy: 3.429 (S_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: 214 Temperature: 1.350000 Total energy: -1278.082694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.082694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.886888 (E_RNA) where: Base-Base interactions energy: -802.147 where: short stacking energy: -369.825 Base-Backbone interact. energy: -0.576 local terms energy: -493.164074 where: bonds (distance) C4'-P energy: -120.842 bonds (distance) P-C4' energy: -104.594 flat angles C4'-P-C4' energy: -110.970 flat angles P-C4'-P energy: -54.749 tors. eta vs tors. theta energy: -102.010 Dist. restrs. and SS energy: 17.804 (S_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: 215 Temperature: 0.900000 Total energy: -2443.822031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.822031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.111510 (E_RNA) where: Base-Base interactions energy: -1674.280 where: short stacking energy: -721.673 Base-Backbone interact. energy: -2.645 local terms energy: -775.186259 where: bonds (distance) C4'-P energy: -132.334 bonds (distance) P-C4' energy: -149.660 flat angles C4'-P-C4' energy: -158.110 flat angles P-C4'-P energy: -116.167 tors. eta vs tors. theta energy: -218.916 Dist. restrs. and SS energy: 8.289 (S_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: 215 Temperature: 0.950000 Total energy: -2292.317976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.317976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.378988 (E_RNA) where: Base-Base interactions energy: -1567.667 where: short stacking energy: -651.255 Base-Backbone interact. energy: -5.707 local terms energy: -724.005409 where: bonds (distance) C4'-P energy: -126.272 bonds (distance) P-C4' energy: -139.845 flat angles C4'-P-C4' energy: -146.767 flat angles P-C4'-P energy: -110.822 tors. eta vs tors. theta energy: -200.299 Dist. restrs. and SS energy: 5.061 (S_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: -2152.430189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.430189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.893349 (E_RNA) where: Base-Base interactions energy: -1476.855 where: short stacking energy: -619.534 Base-Backbone interact. energy: -2.423 local terms energy: -679.614849 where: bonds (distance) C4'-P energy: -117.865 bonds (distance) P-C4' energy: -122.296 flat angles C4'-P-C4' energy: -150.378 flat angles P-C4'-P energy: -106.175 tors. eta vs tors. theta energy: -182.900 Dist. restrs. and SS energy: 6.463 (S_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: 215 Temperature: 1.050000 Total energy: -2009.353872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.353872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.734154 (E_RNA) where: Base-Base interactions energy: -1314.817 where: short stacking energy: -570.764 Base-Backbone interact. energy: 2.614 local terms energy: -700.531270 where: bonds (distance) C4'-P energy: -143.256 bonds (distance) P-C4' energy: -147.330 flat angles C4'-P-C4' energy: -141.101 flat angles P-C4'-P energy: -110.459 tors. eta vs tors. theta energy: -158.386 Dist. restrs. and SS energy: 3.380 (S_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: 215 Temperature: 1.100000 Total energy: -1954.615775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.615775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.037897 (E_RNA) where: Base-Base interactions energy: -1315.422 where: short stacking energy: -551.585 Base-Backbone interact. energy: -2.308 local terms energy: -642.308091 where: bonds (distance) C4'-P energy: -119.602 bonds (distance) P-C4' energy: -127.349 flat angles C4'-P-C4' energy: -138.242 flat angles P-C4'-P energy: -92.611 tors. eta vs tors. theta energy: -164.505 Dist. restrs. and SS energy: 5.422 (S_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: 215 Temperature: 1.150000 Total energy: -1708.376616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.376616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.415000 (E_RNA) where: Base-Base interactions energy: -1099.090 where: short stacking energy: -477.971 Base-Backbone interact. energy: -2.965 local terms energy: -612.359975 where: bonds (distance) C4'-P energy: -118.704 bonds (distance) P-C4' energy: -129.857 flat angles C4'-P-C4' energy: -138.911 flat angles P-C4'-P energy: -85.236 tors. eta vs tors. theta energy: -139.652 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1624.922509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.922509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.024974 (E_RNA) where: Base-Base interactions energy: -1083.619 where: short stacking energy: -471.923 Base-Backbone interact. energy: -2.704 local terms energy: -551.702380 where: bonds (distance) C4'-P energy: -117.970 bonds (distance) P-C4' energy: -124.919 flat angles C4'-P-C4' energy: -129.688 flat angles P-C4'-P energy: -64.934 tors. eta vs tors. theta energy: -114.191 Dist. restrs. and SS energy: 13.102 (S_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: -1514.065278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.065278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.560202 (E_RNA) where: Base-Base interactions energy: -1004.253 where: short stacking energy: -441.510 Base-Backbone interact. energy: -0.172 local terms energy: -515.134935 where: bonds (distance) C4'-P energy: -101.332 bonds (distance) P-C4' energy: -127.619 flat angles C4'-P-C4' energy: -109.216 flat angles P-C4'-P energy: -70.464 tors. eta vs tors. theta energy: -106.504 Dist. restrs. and SS energy: 5.495 (S_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: 215 Temperature: 1.300000 Total energy: -1472.014875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.014875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.584586 (E_RNA) where: Base-Base interactions energy: -963.078 where: short stacking energy: -403.326 Base-Backbone interact. energy: 6.576 local terms energy: -518.081952 where: bonds (distance) C4'-P energy: -89.272 bonds (distance) P-C4' energy: -120.962 flat angles C4'-P-C4' energy: -137.720 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -90.776 Dist. restrs. and SS energy: 2.570 (S_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: 215 Temperature: 1.350000 Total energy: -1250.812997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.812997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.042716 (E_RNA) where: Base-Base interactions energy: -766.043 where: short stacking energy: -358.467 Base-Backbone interact. energy: -1.627 local terms energy: -497.372976 where: bonds (distance) C4'-P energy: -102.514 bonds (distance) P-C4' energy: -122.334 flat angles C4'-P-C4' energy: -120.224 flat angles P-C4'-P energy: -71.108 tors. eta vs tors. theta energy: -81.193 Dist. restrs. and SS energy: 14.230 (S_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: 216 Temperature: 0.900000 Total energy: -2435.553561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.553561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.818156 (E_RNA) where: Base-Base interactions energy: -1673.414 where: short stacking energy: -695.264 Base-Backbone interact. energy: -0.318 local terms energy: -770.085710 where: bonds (distance) C4'-P energy: -139.902 bonds (distance) P-C4' energy: -146.918 flat angles C4'-P-C4' energy: -163.959 flat angles P-C4'-P energy: -103.980 tors. eta vs tors. theta energy: -215.327 Dist. restrs. and SS energy: 8.265 (S_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: 216 Temperature: 0.950000 Total energy: -2275.900699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.900699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.573043 (E_RNA) where: Base-Base interactions energy: -1548.837 where: short stacking energy: -652.456 Base-Backbone interact. energy: -1.361 local terms energy: -731.374530 where: bonds (distance) C4'-P energy: -125.765 bonds (distance) P-C4' energy: -138.242 flat angles C4'-P-C4' energy: -158.764 flat angles P-C4'-P energy: -108.408 tors. eta vs tors. theta energy: -200.195 Dist. restrs. and SS energy: 5.672 (S_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: -2144.010774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.010774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.060712 (E_RNA) where: Base-Base interactions energy: -1481.543 where: short stacking energy: -614.557 Base-Backbone interact. energy: -3.490 local terms energy: -664.027809 where: bonds (distance) C4'-P energy: -120.092 bonds (distance) P-C4' energy: -122.831 flat angles C4'-P-C4' energy: -157.883 flat angles P-C4'-P energy: -90.367 tors. eta vs tors. theta energy: -172.855 Dist. restrs. and SS energy: 5.050 (S_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: 216 Temperature: 1.050000 Total energy: -2016.352276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.352276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.959177 (E_RNA) where: Base-Base interactions energy: -1377.755 where: short stacking energy: -589.706 Base-Backbone interact. energy: -5.575 local terms energy: -635.629088 where: bonds (distance) C4'-P energy: -113.399 bonds (distance) P-C4' energy: -119.834 flat angles C4'-P-C4' energy: -137.216 flat angles P-C4'-P energy: -89.486 tors. eta vs tors. theta energy: -175.694 Dist. restrs. and SS energy: 2.607 (S_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: 216 Temperature: 1.100000 Total energy: -1921.691663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.691663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.389005 (E_RNA) where: Base-Base interactions energy: -1266.548 where: short stacking energy: -572.580 Base-Backbone interact. energy: 2.263 local terms energy: -663.103904 where: bonds (distance) C4'-P energy: -125.070 bonds (distance) P-C4' energy: -117.585 flat angles C4'-P-C4' energy: -145.978 flat angles P-C4'-P energy: -99.618 tors. eta vs tors. theta energy: -174.853 Dist. restrs. and SS energy: 5.697 (S_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: 216 Temperature: 1.150000 Total energy: -1719.878755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.878755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.272777 (E_RNA) where: Base-Base interactions energy: -1107.252 where: short stacking energy: -492.838 Base-Backbone interact. energy: 0.693 local terms energy: -618.713793 where: bonds (distance) C4'-P energy: -120.656 bonds (distance) P-C4' energy: -131.472 flat angles C4'-P-C4' energy: -146.254 flat angles P-C4'-P energy: -96.748 tors. eta vs tors. theta energy: -123.584 Dist. restrs. and SS energy: 5.394 (S_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: 216 Temperature: 1.200000 Total energy: -1576.573894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.573894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.655285 (E_RNA) where: Base-Base interactions energy: -1028.605 where: short stacking energy: -453.412 Base-Backbone interact. energy: 1.491 local terms energy: -551.541175 where: bonds (distance) C4'-P energy: -119.473 bonds (distance) P-C4' energy: -104.450 flat angles C4'-P-C4' energy: -126.246 flat angles P-C4'-P energy: -74.225 tors. eta vs tors. theta energy: -127.147 Dist. restrs. and SS energy: 2.081 (S_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: 216 Temperature: 1.250000 Total energy: -1530.970394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.970394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.795933 (E_RNA) where: Base-Base interactions energy: -1009.918 where: short stacking energy: -409.942 Base-Backbone interact. energy: 4.348 local terms energy: -531.225493 where: bonds (distance) C4'-P energy: -103.599 bonds (distance) P-C4' energy: -131.979 flat angles C4'-P-C4' energy: -124.547 flat angles P-C4'-P energy: -74.929 tors. eta vs tors. theta energy: -96.171 Dist. restrs. and SS energy: 5.826 (S_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: 216 Temperature: 1.300000 Total energy: -1464.845095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.845095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.890773 (E_RNA) where: Base-Base interactions energy: -948.738 where: short stacking energy: -383.263 Base-Backbone interact. energy: 2.822 local terms energy: -524.974297 where: bonds (distance) C4'-P energy: -113.088 bonds (distance) P-C4' energy: -119.662 flat angles C4'-P-C4' energy: -113.439 flat angles P-C4'-P energy: -77.971 tors. eta vs tors. theta energy: -100.814 Dist. restrs. and SS energy: 6.046 (S_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: 216 Temperature: 1.350000 Total energy: -1263.763002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.763002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.937568 (E_RNA) where: Base-Base interactions energy: -843.169 where: short stacking energy: -357.457 Base-Backbone interact. energy: 6.610 local terms energy: -446.379372 where: bonds (distance) C4'-P energy: -98.648 bonds (distance) P-C4' energy: -98.210 flat angles C4'-P-C4' energy: -106.628 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 19.175 (S_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: 217 Temperature: 0.900000 Total energy: -2468.745848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.745848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.649470 (E_RNA) where: Base-Base interactions energy: -1709.931 where: short stacking energy: -715.518 Base-Backbone interact. energy: -3.583 local terms energy: -763.134843 where: bonds (distance) C4'-P energy: -139.104 bonds (distance) P-C4' energy: -142.531 flat angles C4'-P-C4' energy: -159.251 flat angles P-C4'-P energy: -108.391 tors. eta vs tors. theta energy: -213.858 Dist. restrs. and SS energy: 7.904 (S_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: 217 Temperature: 0.950000 Total energy: -2326.001943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.001943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.734917 (E_RNA) where: Base-Base interactions energy: -1602.469 where: short stacking energy: -702.251 Base-Backbone interact. energy: 4.084 local terms energy: -731.350234 where: bonds (distance) C4'-P energy: -112.209 bonds (distance) P-C4' energy: -142.931 flat angles C4'-P-C4' energy: -158.005 flat angles P-C4'-P energy: -111.754 tors. eta vs tors. theta energy: -206.453 Dist. restrs. and SS energy: 3.733 (S_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: -2195.351301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.351301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.676592 (E_RNA) where: Base-Base interactions energy: -1491.292 where: short stacking energy: -624.824 Base-Backbone interact. energy: -1.247 local terms energy: -708.137018 where: bonds (distance) C4'-P energy: -143.515 bonds (distance) P-C4' energy: -128.037 flat angles C4'-P-C4' energy: -145.645 flat angles P-C4'-P energy: -103.660 tors. eta vs tors. theta energy: -187.279 Dist. restrs. and SS energy: 5.325 (S_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: 217 Temperature: 1.050000 Total energy: -1979.547405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.547405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.331413 (E_RNA) where: Base-Base interactions energy: -1325.464 where: short stacking energy: -568.383 Base-Backbone interact. energy: -5.313 local terms energy: -650.553898 where: bonds (distance) C4'-P energy: -131.365 bonds (distance) P-C4' energy: -132.658 flat angles C4'-P-C4' energy: -133.907 flat angles P-C4'-P energy: -87.702 tors. eta vs tors. theta energy: -164.922 Dist. restrs. and SS energy: 1.784 (S_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: 217 Temperature: 1.100000 Total energy: -1881.859705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.859705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.951933 (E_RNA) where: Base-Base interactions energy: -1298.506 where: short stacking energy: -548.606 Base-Backbone interact. energy: 2.666 local terms energy: -588.112571 where: bonds (distance) C4'-P energy: -116.434 bonds (distance) P-C4' energy: -110.807 flat angles C4'-P-C4' energy: -121.649 flat angles P-C4'-P energy: -92.831 tors. eta vs tors. theta energy: -146.392 Dist. restrs. and SS energy: 2.092 (S_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: 217 Temperature: 1.150000 Total energy: -1751.995202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.995202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.803571 (E_RNA) where: Base-Base interactions energy: -1189.934 where: short stacking energy: -499.667 Base-Backbone interact. energy: -2.887 local terms energy: -565.981927 where: bonds (distance) C4'-P energy: -117.378 bonds (distance) P-C4' energy: -103.925 flat angles C4'-P-C4' energy: -143.854 flat angles P-C4'-P energy: -62.505 tors. eta vs tors. theta energy: -138.321 Dist. restrs. and SS energy: 6.808 (S_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: 217 Temperature: 1.200000 Total energy: -1542.204310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.204310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.532911 (E_RNA) where: Base-Base interactions energy: -996.687 where: short stacking energy: -462.855 Base-Backbone interact. energy: 0.120 local terms energy: -548.966466 where: bonds (distance) C4'-P energy: -114.810 bonds (distance) P-C4' energy: -132.369 flat angles C4'-P-C4' energy: -128.635 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -120.414 Dist. restrs. and SS energy: 3.329 (S_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: 217 Temperature: 1.250000 Total energy: -1548.021085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.021085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.467692 (E_RNA) where: Base-Base interactions energy: -1032.179 where: short stacking energy: -442.359 Base-Backbone interact. energy: -0.091 local terms energy: -525.197711 where: bonds (distance) C4'-P energy: -120.947 bonds (distance) P-C4' energy: -96.893 flat angles C4'-P-C4' energy: -127.000 flat angles P-C4'-P energy: -69.596 tors. eta vs tors. theta energy: -110.761 Dist. restrs. and SS energy: 9.447 (S_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: 217 Temperature: 1.300000 Total energy: -1391.759409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.759409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.173163 (E_RNA) where: Base-Base interactions energy: -917.415 where: short stacking energy: -380.827 Base-Backbone interact. energy: -4.789 local terms energy: -479.969555 where: bonds (distance) C4'-P energy: -101.862 bonds (distance) P-C4' energy: -118.614 flat angles C4'-P-C4' energy: -113.064 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: 10.414 (S_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: 217 Temperature: 1.350000 Total energy: -1285.432581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.432581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.468837 (E_RNA) where: Base-Base interactions energy: -834.442 where: short stacking energy: -339.670 Base-Backbone interact. energy: 0.751 local terms energy: -465.777713 where: bonds (distance) C4'-P energy: -98.260 bonds (distance) P-C4' energy: -120.964 flat angles C4'-P-C4' energy: -109.345 flat angles P-C4'-P energy: -65.988 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: 14.036 (S_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: 218 Temperature: 0.900000 Total energy: -2456.517037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.517037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.955895 (E_RNA) where: Base-Base interactions energy: -1706.845 where: short stacking energy: -700.174 Base-Backbone interact. energy: -2.757 local terms energy: -755.354089 where: bonds (distance) C4'-P energy: -136.566 bonds (distance) P-C4' energy: -137.451 flat angles C4'-P-C4' energy: -158.078 flat angles P-C4'-P energy: -108.980 tors. eta vs tors. theta energy: -214.279 Dist. restrs. and SS energy: 8.439 (S_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: 218 Temperature: 0.950000 Total energy: -2339.598341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.598341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.370068 (E_RNA) where: Base-Base interactions energy: -1593.928 where: short stacking energy: -692.717 Base-Backbone interact. energy: -2.550 local terms energy: -746.891858 where: bonds (distance) C4'-P energy: -127.144 bonds (distance) P-C4' energy: -135.026 flat angles C4'-P-C4' energy: -161.335 flat angles P-C4'-P energy: -108.611 tors. eta vs tors. theta energy: -214.777 Dist. restrs. and SS energy: 3.772 (S_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: -2114.538128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.538128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.110879 (E_RNA) where: Base-Base interactions energy: -1400.099 where: short stacking energy: -618.542 Base-Backbone interact. energy: -4.394 local terms energy: -715.617763 where: bonds (distance) C4'-P energy: -138.192 bonds (distance) P-C4' energy: -147.443 flat angles C4'-P-C4' energy: -147.570 flat angles P-C4'-P energy: -96.596 tors. eta vs tors. theta energy: -185.818 Dist. restrs. and SS energy: 5.573 (S_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: 218 Temperature: 1.050000 Total energy: -2008.475451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.475451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.256017 (E_RNA) where: Base-Base interactions energy: -1323.501 where: short stacking energy: -598.892 Base-Backbone interact. energy: -1.850 local terms energy: -686.904616 where: bonds (distance) C4'-P energy: -125.780 bonds (distance) P-C4' energy: -129.098 flat angles C4'-P-C4' energy: -156.862 flat angles P-C4'-P energy: -93.993 tors. eta vs tors. theta energy: -181.172 Dist. restrs. and SS energy: 3.781 (S_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: 218 Temperature: 1.100000 Total energy: -1914.850480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.850480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.018746 (E_RNA) where: Base-Base interactions energy: -1271.206 where: short stacking energy: -549.736 Base-Backbone interact. energy: 1.112 local terms energy: -645.923868 where: bonds (distance) C4'-P energy: -132.320 bonds (distance) P-C4' energy: -123.026 flat angles C4'-P-C4' energy: -138.943 flat angles P-C4'-P energy: -95.440 tors. eta vs tors. theta energy: -156.195 Dist. restrs. and SS energy: 1.168 (S_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: 218 Temperature: 1.150000 Total energy: -1782.260051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.260051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.524306 (E_RNA) where: Base-Base interactions energy: -1175.135 where: short stacking energy: -505.215 Base-Backbone interact. energy: 0.176 local terms energy: -615.566257 where: bonds (distance) C4'-P energy: -109.603 bonds (distance) P-C4' energy: -130.801 flat angles C4'-P-C4' energy: -138.425 flat angles P-C4'-P energy: -92.171 tors. eta vs tors. theta energy: -144.567 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1609.445777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.445777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.694103 (E_RNA) where: Base-Base interactions energy: -1063.385 where: short stacking energy: -457.148 Base-Backbone interact. energy: 2.274 local terms energy: -552.582540 where: bonds (distance) C4'-P energy: -95.929 bonds (distance) P-C4' energy: -115.263 flat angles C4'-P-C4' energy: -140.139 flat angles P-C4'-P energy: -85.506 tors. eta vs tors. theta energy: -115.746 Dist. restrs. and SS energy: 4.248 (S_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: 218 Temperature: 1.250000 Total energy: -1444.043119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.043119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.945894 (E_RNA) where: Base-Base interactions energy: -947.070 where: short stacking energy: -398.746 Base-Backbone interact. energy: 1.514 local terms energy: -503.389596 where: bonds (distance) C4'-P energy: -103.352 bonds (distance) P-C4' energy: -109.102 flat angles C4'-P-C4' energy: -113.805 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -114.958 Dist. restrs. and SS energy: 4.903 (S_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: 218 Temperature: 1.300000 Total energy: -1357.220117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.220117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.937931 (E_RNA) where: Base-Base interactions energy: -871.917 where: short stacking energy: -382.311 Base-Backbone interact. energy: 0.608 local terms energy: -495.629293 where: bonds (distance) C4'-P energy: -125.445 bonds (distance) P-C4' energy: -104.846 flat angles C4'-P-C4' energy: -109.467 flat angles P-C4'-P energy: -77.330 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: 9.718 (S_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: -1357.967677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.967677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.690424 (E_RNA) where: Base-Base interactions energy: -854.876 where: short stacking energy: -353.341 Base-Backbone interact. energy: 3.247 local terms energy: -514.061872 where: bonds (distance) C4'-P energy: -122.885 bonds (distance) P-C4' energy: -114.621 flat angles C4'-P-C4' energy: -123.880 flat angles P-C4'-P energy: -62.574 tors. eta vs tors. theta energy: -90.102 Dist. restrs. and SS energy: 7.723 (S_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: 219 Temperature: 0.900000 Total energy: -2492.853077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.853077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.354479 (E_RNA) where: Base-Base interactions energy: -1731.529 where: short stacking energy: -704.240 Base-Backbone interact. energy: -3.198 local terms energy: -766.627629 where: bonds (distance) C4'-P energy: -136.299 bonds (distance) P-C4' energy: -136.218 flat angles C4'-P-C4' energy: -175.265 flat angles P-C4'-P energy: -102.395 tors. eta vs tors. theta energy: -216.450 Dist. restrs. and SS energy: 8.501 (S_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: 219 Temperature: 0.950000 Total energy: -2330.185612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.185612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.069667 (E_RNA) where: Base-Base interactions energy: -1572.578 where: short stacking energy: -655.300 Base-Backbone interact. energy: -2.695 local terms energy: -757.796936 where: bonds (distance) C4'-P energy: -142.959 bonds (distance) P-C4' energy: -143.549 flat angles C4'-P-C4' energy: -150.280 flat angles P-C4'-P energy: -112.781 tors. eta vs tors. theta energy: -208.227 Dist. restrs. and SS energy: 2.884 (S_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: -2147.985929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.985929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.846961 (E_RNA) where: Base-Base interactions energy: -1441.171 where: short stacking energy: -620.861 Base-Backbone interact. energy: -3.563 local terms energy: -712.112036 where: bonds (distance) C4'-P energy: -136.680 bonds (distance) P-C4' energy: -114.241 flat angles C4'-P-C4' energy: -163.703 flat angles P-C4'-P energy: -108.916 tors. eta vs tors. theta energy: -188.572 Dist. restrs. and SS energy: 8.861 (S_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: 219 Temperature: 1.050000 Total energy: -1982.547131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.547131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.902986 (E_RNA) where: Base-Base interactions energy: -1320.335 where: short stacking energy: -572.581 Base-Backbone interact. energy: -2.366 local terms energy: -662.201963 where: bonds (distance) C4'-P energy: -122.885 bonds (distance) P-C4' energy: -141.418 flat angles C4'-P-C4' energy: -134.375 flat angles P-C4'-P energy: -98.113 tors. eta vs tors. theta energy: -165.410 Dist. restrs. and SS energy: 2.356 (S_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: 219 Temperature: 1.100000 Total energy: -1937.053941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.053941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.245596 (E_RNA) where: Base-Base interactions energy: -1293.746 where: short stacking energy: -587.322 Base-Backbone interact. energy: -1.364 local terms energy: -646.136275 where: bonds (distance) C4'-P energy: -126.622 bonds (distance) P-C4' energy: -119.780 flat angles C4'-P-C4' energy: -140.476 flat angles P-C4'-P energy: -87.805 tors. eta vs tors. theta energy: -171.453 Dist. restrs. and SS energy: 4.192 (S_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: 219 Temperature: 1.150000 Total energy: -1747.398136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.398136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.602000 (E_RNA) where: Base-Base interactions energy: -1165.729 where: short stacking energy: -493.410 Base-Backbone interact. energy: -0.524 local terms energy: -587.349630 where: bonds (distance) C4'-P energy: -124.940 bonds (distance) P-C4' energy: -121.481 flat angles C4'-P-C4' energy: -129.635 flat angles P-C4'-P energy: -82.268 tors. eta vs tors. theta energy: -129.026 Dist. restrs. and SS energy: 6.204 (S_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: 219 Temperature: 1.200000 Total energy: -1599.686698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.686698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.199766 (E_RNA) where: Base-Base interactions energy: -1053.066 where: short stacking energy: -446.306 Base-Backbone interact. energy: 1.127 local terms energy: -549.260258 where: bonds (distance) C4'-P energy: -100.353 bonds (distance) P-C4' energy: -126.970 flat angles C4'-P-C4' energy: -119.246 flat angles P-C4'-P energy: -80.456 tors. eta vs tors. theta energy: -122.235 Dist. restrs. and SS energy: 1.513 (S_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: 219 Temperature: 1.250000 Total energy: -1434.967047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.967047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.597451 (E_RNA) where: Base-Base interactions energy: -902.946 where: short stacking energy: -397.880 Base-Backbone interact. energy: 1.584 local terms energy: -538.236041 where: bonds (distance) C4'-P energy: -110.530 bonds (distance) P-C4' energy: -127.386 flat angles C4'-P-C4' energy: -120.237 flat angles P-C4'-P energy: -75.786 tors. eta vs tors. theta energy: -104.297 Dist. restrs. and SS energy: 4.630 (S_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: 219 Temperature: 1.300000 Total energy: -1348.045483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.045483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.825768 (E_RNA) where: Base-Base interactions energy: -890.995 where: short stacking energy: -353.871 Base-Backbone interact. energy: -1.736 local terms energy: -465.094179 where: bonds (distance) C4'-P energy: -111.977 bonds (distance) P-C4' energy: -115.534 flat angles C4'-P-C4' energy: -109.100 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 9.780 (S_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: -1335.361974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.361974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.070737 (E_RNA) where: Base-Base interactions energy: -875.834 where: short stacking energy: -382.875 Base-Backbone interact. energy: -6.558 local terms energy: -459.679677 where: bonds (distance) C4'-P energy: -114.845 bonds (distance) P-C4' energy: -88.062 flat angles C4'-P-C4' energy: -101.863 flat angles P-C4'-P energy: -63.944 tors. eta vs tors. theta energy: -90.966 Dist. restrs. and SS energy: 6.709 (S_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: 220 Temperature: 0.900000 Total energy: -2506.883205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.883205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.972126 (E_RNA) where: Base-Base interactions energy: -1742.965 where: short stacking energy: -732.404 Base-Backbone interact. energy: -1.643 local terms energy: -771.363354 where: bonds (distance) C4'-P energy: -125.435 bonds (distance) P-C4' energy: -146.468 flat angles C4'-P-C4' energy: -162.909 flat angles P-C4'-P energy: -119.381 tors. eta vs tors. theta energy: -217.171 Dist. restrs. and SS energy: 9.089 (S_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: 220 Temperature: 0.950000 Total energy: -2358.828642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.828642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.659571 (E_RNA) where: Base-Base interactions energy: -1599.848 where: short stacking energy: -698.143 Base-Backbone interact. energy: -4.154 local terms energy: -758.657600 where: bonds (distance) C4'-P energy: -128.985 bonds (distance) P-C4' energy: -141.008 flat angles C4'-P-C4' energy: -161.614 flat angles P-C4'-P energy: -108.231 tors. eta vs tors. theta energy: -218.820 Dist. restrs. and SS energy: 3.831 (S_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: 220 Temperature: 1.000000 Total energy: -2144.888616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.888616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.289532 (E_RNA) where: Base-Base interactions energy: -1451.932 where: short stacking energy: -623.543 Base-Backbone interact. energy: -2.851 local terms energy: -698.506961 where: bonds (distance) C4'-P energy: -143.000 bonds (distance) P-C4' energy: -119.041 flat angles C4'-P-C4' energy: -147.245 flat angles P-C4'-P energy: -106.958 tors. eta vs tors. theta energy: -182.262 Dist. restrs. and SS energy: 8.401 (S_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: 220 Temperature: 1.050000 Total energy: -1985.552996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.552996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.644603 (E_RNA) where: Base-Base interactions energy: -1340.098 where: short stacking energy: -564.012 Base-Backbone interact. energy: -2.007 local terms energy: -644.539797 where: bonds (distance) C4'-P energy: -121.222 bonds (distance) P-C4' energy: -130.454 flat angles C4'-P-C4' energy: -124.879 flat angles P-C4'-P energy: -98.488 tors. eta vs tors. theta energy: -169.495 Dist. restrs. and SS energy: 1.092 (S_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: 220 Temperature: 1.100000 Total energy: -1905.690428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.690428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.019479 (E_RNA) where: Base-Base interactions energy: -1265.049 where: short stacking energy: -530.908 Base-Backbone interact. energy: -0.714 local terms energy: -642.256838 where: bonds (distance) C4'-P energy: -124.097 bonds (distance) P-C4' energy: -116.694 flat angles C4'-P-C4' energy: -147.471 flat angles P-C4'-P energy: -87.457 tors. eta vs tors. theta energy: -166.538 Dist. restrs. and SS energy: 2.329 (S_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: 220 Temperature: 1.150000 Total energy: -1837.221447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.221447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.518331 (E_RNA) where: Base-Base interactions energy: -1229.428 where: short stacking energy: -519.504 Base-Backbone interact. energy: -2.749 local terms energy: -609.341353 where: bonds (distance) C4'-P energy: -115.939 bonds (distance) P-C4' energy: -125.321 flat angles C4'-P-C4' energy: -137.950 flat angles P-C4'-P energy: -81.400 tors. eta vs tors. theta energy: -148.731 Dist. restrs. and SS energy: 4.297 (S_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: 220 Temperature: 1.200000 Total energy: -1606.810705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.810705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.415037 (E_RNA) where: Base-Base interactions energy: -1047.409 where: short stacking energy: -450.558 Base-Backbone interact. energy: -0.831 local terms energy: -562.175171 where: bonds (distance) C4'-P energy: -115.331 bonds (distance) P-C4' energy: -120.627 flat angles C4'-P-C4' energy: -124.030 flat angles P-C4'-P energy: -90.211 tors. eta vs tors. theta energy: -111.976 Dist. restrs. and SS energy: 3.604 (S_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: 220 Temperature: 1.250000 Total energy: -1468.531568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.531568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.199353 (E_RNA) where: Base-Base interactions energy: -955.767 where: short stacking energy: -397.389 Base-Backbone interact. energy: 2.002 local terms energy: -518.433936 where: bonds (distance) C4'-P energy: -98.925 bonds (distance) P-C4' energy: -121.211 flat angles C4'-P-C4' energy: -128.788 flat angles P-C4'-P energy: -79.028 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: 3.668 (S_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: 220 Temperature: 1.300000 Total energy: -1353.053934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.053934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.653631 (E_RNA) where: Base-Base interactions energy: -866.543 where: short stacking energy: -374.255 Base-Backbone interact. energy: -1.251 local terms energy: -498.859608 where: bonds (distance) C4'-P energy: -115.343 bonds (distance) P-C4' energy: -129.889 flat angles C4'-P-C4' energy: -104.035 flat angles P-C4'-P energy: -79.938 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: 13.600 (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: 220 Temperature: 1.350000 Total energy: -1323.380312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.380312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.416504 (E_RNA) where: Base-Base interactions energy: -842.617 where: short stacking energy: -344.922 Base-Backbone interact. energy: 1.659 local terms energy: -490.457881 where: bonds (distance) C4'-P energy: -105.504 bonds (distance) P-C4' energy: -110.567 flat angles C4'-P-C4' energy: -114.500 flat angles P-C4'-P energy: -72.155 tors. eta vs tors. theta energy: -87.732 Dist. restrs. and SS energy: 8.036 (S_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: 221 Temperature: 0.900000 Total energy: -2461.033867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.033867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.991472 (E_RNA) where: Base-Base interactions energy: -1708.892 where: short stacking energy: -709.374 Base-Backbone interact. energy: -3.155 local terms energy: -756.944025 where: bonds (distance) C4'-P energy: -131.878 bonds (distance) P-C4' energy: -143.040 flat angles C4'-P-C4' energy: -158.879 flat angles P-C4'-P energy: -98.589 tors. eta vs tors. theta energy: -224.557 Dist. restrs. and SS energy: 7.958 (S_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: 221 Temperature: 0.950000 Total energy: -2294.700940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.700940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.288244 (E_RNA) where: Base-Base interactions energy: -1563.452 where: short stacking energy: -676.803 Base-Backbone interact. energy: 0.632 local terms energy: -735.468358 where: bonds (distance) C4'-P energy: -125.138 bonds (distance) P-C4' energy: -139.448 flat angles C4'-P-C4' energy: -164.628 flat angles P-C4'-P energy: -90.815 tors. eta vs tors. theta energy: -215.440 Dist. restrs. and SS energy: 3.587 (S_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: 221 Temperature: 1.000000 Total energy: -2147.353919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.353919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.653930 (E_RNA) where: Base-Base interactions energy: -1455.221 where: short stacking energy: -618.737 Base-Backbone interact. energy: -4.954 local terms energy: -696.479022 where: bonds (distance) C4'-P energy: -134.291 bonds (distance) P-C4' energy: -133.109 flat angles C4'-P-C4' energy: -144.662 flat angles P-C4'-P energy: -100.489 tors. eta vs tors. theta energy: -183.928 Dist. restrs. and SS energy: 9.300 (S_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: 221 Temperature: 1.050000 Total energy: -2030.639028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.639028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.831941 (E_RNA) where: Base-Base interactions energy: -1357.715 where: short stacking energy: -586.538 Base-Backbone interact. energy: -3.285 local terms energy: -670.831436 where: bonds (distance) C4'-P energy: -128.626 bonds (distance) P-C4' energy: -144.267 flat angles C4'-P-C4' energy: -137.157 flat angles P-C4'-P energy: -94.423 tors. eta vs tors. theta energy: -166.358 Dist. restrs. and SS energy: 1.193 (S_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: 221 Temperature: 1.100000 Total energy: -1978.878148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.878148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.773176 (E_RNA) where: Base-Base interactions energy: -1332.709 where: short stacking energy: -575.300 Base-Backbone interact. energy: 0.204 local terms energy: -653.268296 where: bonds (distance) C4'-P energy: -128.542 bonds (distance) P-C4' energy: -123.153 flat angles C4'-P-C4' energy: -143.226 flat angles P-C4'-P energy: -80.130 tors. eta vs tors. theta energy: -178.217 Dist. restrs. and SS energy: 6.895 (S_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: 221 Temperature: 1.150000 Total energy: -1781.139178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.139178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.375601 (E_RNA) where: Base-Base interactions energy: -1180.965 where: short stacking energy: -513.353 Base-Backbone interact. energy: -2.983 local terms energy: -602.427377 where: bonds (distance) C4'-P energy: -125.514 bonds (distance) P-C4' energy: -117.259 flat angles C4'-P-C4' energy: -129.774 flat angles P-C4'-P energy: -86.461 tors. eta vs tors. theta energy: -143.419 Dist. restrs. and SS energy: 5.236 (S_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: 221 Temperature: 1.200000 Total energy: -1592.002085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.002085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.410508 (E_RNA) where: Base-Base interactions energy: -1033.274 where: short stacking energy: -423.153 Base-Backbone interact. energy: -1.359 local terms energy: -560.777151 where: bonds (distance) C4'-P energy: -122.544 bonds (distance) P-C4' energy: -132.993 flat angles C4'-P-C4' energy: -122.498 flat angles P-C4'-P energy: -82.712 tors. eta vs tors. theta energy: -100.031 Dist. restrs. and SS energy: 3.408 (S_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: 221 Temperature: 1.250000 Total energy: -1446.602643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.602643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.387386 (E_RNA) where: Base-Base interactions energy: -911.764 where: short stacking energy: -385.573 Base-Backbone interact. energy: -2.452 local terms energy: -535.170974 where: bonds (distance) C4'-P energy: -108.978 bonds (distance) P-C4' energy: -126.851 flat angles C4'-P-C4' energy: -131.838 flat angles P-C4'-P energy: -80.289 tors. eta vs tors. theta energy: -87.215 Dist. restrs. and SS energy: 2.785 (S_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: 221 Temperature: 1.300000 Total energy: -1296.767636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.767636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.743434 (E_RNA) where: Base-Base interactions energy: -822.893 where: short stacking energy: -350.086 Base-Backbone interact. energy: -1.690 local terms energy: -486.159834 where: bonds (distance) C4'-P energy: -94.591 bonds (distance) P-C4' energy: -110.630 flat angles C4'-P-C4' energy: -120.865 flat angles P-C4'-P energy: -93.875 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 13.976 (S_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: -1258.217369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.217369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.309263 (E_RNA) where: Base-Base interactions energy: -818.296 where: short stacking energy: -349.658 Base-Backbone interact. energy: -4.561 local terms energy: -446.452575 where: bonds (distance) C4'-P energy: -85.672 bonds (distance) P-C4' energy: -109.774 flat angles C4'-P-C4' energy: -110.657 flat angles P-C4'-P energy: -54.852 tors. eta vs tors. theta energy: -85.497 Dist. restrs. and SS energy: 11.092 (S_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: 222 Temperature: 0.900000 Total energy: -2444.052547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.052547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.186640 (E_RNA) where: Base-Base interactions energy: -1673.536 where: short stacking energy: -710.415 Base-Backbone interact. energy: -3.437 local terms energy: -776.213559 where: bonds (distance) C4'-P energy: -150.286 bonds (distance) P-C4' energy: -141.779 flat angles C4'-P-C4' energy: -157.539 flat angles P-C4'-P energy: -109.762 tors. eta vs tors. theta energy: -216.847 Dist. restrs. and SS energy: 9.134 (S_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: 222 Temperature: 0.950000 Total energy: -2302.917691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.917691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.606185 (E_RNA) where: Base-Base interactions energy: -1563.914 where: short stacking energy: -677.161 Base-Backbone interact. energy: -5.439 local terms energy: -738.253265 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -134.059 flat angles C4'-P-C4' energy: -151.027 flat angles P-C4'-P energy: -103.679 tors. eta vs tors. theta energy: -210.166 Dist. restrs. and SS energy: 4.688 (S_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: 222 Temperature: 1.000000 Total energy: -2166.243570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.243570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.767545 (E_RNA) where: Base-Base interactions energy: -1481.199 where: short stacking energy: -616.847 Base-Backbone interact. energy: -3.494 local terms energy: -689.074517 where: bonds (distance) C4'-P energy: -131.644 bonds (distance) P-C4' energy: -136.226 flat angles C4'-P-C4' energy: -137.668 flat angles P-C4'-P energy: -90.543 tors. eta vs tors. theta energy: -192.994 Dist. restrs. and SS energy: 7.524 (S_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: 222 Temperature: 1.050000 Total energy: -2052.114538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.114538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.968493 (E_RNA) where: Base-Base interactions energy: -1353.924 where: short stacking energy: -588.619 Base-Backbone interact. energy: 3.719 local terms energy: -704.763570 where: bonds (distance) C4'-P energy: -124.825 bonds (distance) P-C4' energy: -136.872 flat angles C4'-P-C4' energy: -151.726 flat angles P-C4'-P energy: -104.191 tors. eta vs tors. theta energy: -187.149 Dist. restrs. and SS energy: 2.854 (S_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: 222 Temperature: 1.100000 Total energy: -1866.290231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.290231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.597398 (E_RNA) where: Base-Base interactions energy: -1253.525 where: short stacking energy: -524.296 Base-Backbone interact. energy: -1.089 local terms energy: -614.984251 where: bonds (distance) C4'-P energy: -130.733 bonds (distance) P-C4' energy: -103.113 flat angles C4'-P-C4' energy: -139.611 flat angles P-C4'-P energy: -92.556 tors. eta vs tors. theta energy: -148.972 Dist. restrs. and SS energy: 3.307 (S_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: 222 Temperature: 1.150000 Total energy: -1801.468701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.468701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.683663 (E_RNA) where: Base-Base interactions energy: -1192.696 where: short stacking energy: -529.426 Base-Backbone interact. energy: 0.337 local terms energy: -614.324683 where: bonds (distance) C4'-P energy: -119.765 bonds (distance) P-C4' energy: -123.344 flat angles C4'-P-C4' energy: -134.545 flat angles P-C4'-P energy: -94.870 tors. eta vs tors. theta energy: -141.801 Dist. restrs. and SS energy: 5.215 (S_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: 222 Temperature: 1.200000 Total energy: -1590.325424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.325424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.160909 (E_RNA) where: Base-Base interactions energy: -1044.684 where: short stacking energy: -443.389 Base-Backbone interact. energy: -1.148 local terms energy: -549.329572 where: bonds (distance) C4'-P energy: -125.704 bonds (distance) P-C4' energy: -122.109 flat angles C4'-P-C4' energy: -113.234 flat angles P-C4'-P energy: -73.970 tors. eta vs tors. theta energy: -114.313 Dist. restrs. and SS energy: 4.835 (S_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: 222 Temperature: 1.250000 Total energy: -1434.436642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.436642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.739562 (E_RNA) where: Base-Base interactions energy: -952.313 where: short stacking energy: -397.876 Base-Backbone interact. energy: -1.307 local terms energy: -490.120309 where: bonds (distance) C4'-P energy: -101.221 bonds (distance) P-C4' energy: -103.156 flat angles C4'-P-C4' energy: -126.870 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -98.887 Dist. restrs. and SS energy: 9.303 (S_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: 222 Temperature: 1.300000 Total energy: -1378.662436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.662436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.438862 (E_RNA) where: Base-Base interactions energy: -901.978 where: short stacking energy: -370.003 Base-Backbone interact. energy: 0.643 local terms energy: -487.104328 where: bonds (distance) C4'-P energy: -107.490 bonds (distance) P-C4' energy: -105.817 flat angles C4'-P-C4' energy: -113.639 flat angles P-C4'-P energy: -80.728 tors. eta vs tors. theta energy: -79.430 Dist. restrs. and SS energy: 9.776 (S_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: -1336.818074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.818074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.540370 (E_RNA) where: Base-Base interactions energy: -877.967 where: short stacking energy: -386.375 Base-Backbone interact. energy: -2.124 local terms energy: -470.448969 where: bonds (distance) C4'-P energy: -96.350 bonds (distance) P-C4' energy: -93.412 flat angles C4'-P-C4' energy: -128.663 flat angles P-C4'-P energy: -84.336 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: 13.722 (S_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: 223 Temperature: 0.900000 Total energy: -2466.943089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.943089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.540135 (E_RNA) where: Base-Base interactions energy: -1692.845 where: short stacking energy: -695.728 Base-Backbone interact. energy: -3.303 local terms energy: -779.391744 where: bonds (distance) C4'-P energy: -148.326 bonds (distance) P-C4' energy: -145.137 flat angles C4'-P-C4' energy: -165.214 flat angles P-C4'-P energy: -105.165 tors. eta vs tors. theta energy: -215.550 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2283.288672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.288672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.276549 (E_RNA) where: Base-Base interactions energy: -1533.829 where: short stacking energy: -651.933 Base-Backbone interact. energy: -2.103 local terms energy: -752.345138 where: bonds (distance) C4'-P energy: -131.815 bonds (distance) P-C4' energy: -149.244 flat angles C4'-P-C4' energy: -165.418 flat angles P-C4'-P energy: -98.635 tors. eta vs tors. theta energy: -207.232 Dist. restrs. and SS energy: 4.988 (S_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: 223 Temperature: 1.000000 Total energy: -2186.712579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.712579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.154760 (E_RNA) where: Base-Base interactions energy: -1500.052 where: short stacking energy: -628.289 Base-Backbone interact. energy: 0.806 local terms energy: -695.909166 where: bonds (distance) C4'-P energy: -142.315 bonds (distance) P-C4' energy: -140.404 flat angles C4'-P-C4' energy: -138.583 flat angles P-C4'-P energy: -89.207 tors. eta vs tors. theta energy: -185.399 Dist. restrs. and SS energy: 8.442 (S_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: 223 Temperature: 1.050000 Total energy: -2029.944657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.944657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.551488 (E_RNA) where: Base-Base interactions energy: -1355.453 where: short stacking energy: -579.553 Base-Backbone interact. energy: -4.609 local terms energy: -671.489233 where: bonds (distance) C4'-P energy: -128.270 bonds (distance) P-C4' energy: -133.754 flat angles C4'-P-C4' energy: -147.515 flat angles P-C4'-P energy: -95.405 tors. eta vs tors. theta energy: -166.546 Dist. restrs. and SS energy: 1.607 (S_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: 223 Temperature: 1.100000 Total energy: -1877.880676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.880676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.561643 (E_RNA) where: Base-Base interactions energy: -1252.969 where: short stacking energy: -504.009 Base-Backbone interact. energy: -2.676 local terms energy: -630.917136 where: bonds (distance) C4'-P energy: -120.941 bonds (distance) P-C4' energy: -136.730 flat angles C4'-P-C4' energy: -148.291 flat angles P-C4'-P energy: -92.323 tors. eta vs tors. theta energy: -132.632 Dist. restrs. and SS energy: 8.681 (S_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: 223 Temperature: 1.150000 Total energy: -1826.830845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.830845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.387995 (E_RNA) where: Base-Base interactions energy: -1205.173 where: short stacking energy: -544.094 Base-Backbone interact. energy: 0.961 local terms energy: -632.175144 where: bonds (distance) C4'-P energy: -117.139 bonds (distance) P-C4' energy: -126.598 flat angles C4'-P-C4' energy: -142.918 flat angles P-C4'-P energy: -84.379 tors. eta vs tors. theta energy: -161.141 Dist. restrs. and SS energy: 9.557 (S_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: 223 Temperature: 1.200000 Total energy: -1525.974846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.974846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.125586 (E_RNA) where: Base-Base interactions energy: -1042.367 where: short stacking energy: -417.101 Base-Backbone interact. energy: -3.591 local terms energy: -487.167978 where: bonds (distance) C4'-P energy: -111.142 bonds (distance) P-C4' energy: -119.133 flat angles C4'-P-C4' energy: -105.312 flat angles P-C4'-P energy: -62.051 tors. eta vs tors. theta energy: -89.531 Dist. restrs. and SS energy: 7.151 (S_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: 223 Temperature: 1.250000 Total energy: -1444.250909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.250909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.107780 (E_RNA) where: Base-Base interactions energy: -925.246 where: short stacking energy: -404.084 Base-Backbone interact. energy: 4.544 local terms energy: -534.406202 where: bonds (distance) C4'-P energy: -125.893 bonds (distance) P-C4' energy: -122.879 flat angles C4'-P-C4' energy: -124.027 flat angles P-C4'-P energy: -74.475 tors. eta vs tors. theta energy: -87.132 Dist. restrs. and SS energy: 10.857 (S_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: 223 Temperature: 1.300000 Total energy: -1380.697159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.697159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.356813 (E_RNA) where: Base-Base interactions energy: -900.482 where: short stacking energy: -373.701 Base-Backbone interact. energy: -0.249 local terms energy: -490.625602 where: bonds (distance) C4'-P energy: -114.528 bonds (distance) P-C4' energy: -119.321 flat angles C4'-P-C4' energy: -110.595 flat angles P-C4'-P energy: -58.964 tors. eta vs tors. theta energy: -87.217 Dist. restrs. and SS energy: 10.660 (S_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: -1273.319953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.319953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.587952 (E_RNA) where: Base-Base interactions energy: -825.986 where: short stacking energy: -332.100 Base-Backbone interact. energy: 6.508 local terms energy: -459.110726 where: bonds (distance) C4'-P energy: -103.859 bonds (distance) P-C4' energy: -93.656 flat angles C4'-P-C4' energy: -118.984 flat angles P-C4'-P energy: -76.187 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 5.268 (S_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: 224 Temperature: 0.900000 Total energy: -2456.856699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.856699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.970865 (E_RNA) where: Base-Base interactions energy: -1698.616 where: short stacking energy: -716.120 Base-Backbone interact. energy: -0.586 local terms energy: -765.768663 where: bonds (distance) C4'-P energy: -132.961 bonds (distance) P-C4' energy: -145.403 flat angles C4'-P-C4' energy: -164.761 flat angles P-C4'-P energy: -106.286 tors. eta vs tors. theta energy: -216.358 Dist. restrs. and SS energy: 8.114 (S_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: 224 Temperature: 0.950000 Total energy: -2288.814878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.814878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.793002 (E_RNA) where: Base-Base interactions energy: -1545.947 where: short stacking energy: -665.873 Base-Backbone interact. energy: -4.512 local terms energy: -742.333609 where: bonds (distance) C4'-P energy: -142.267 bonds (distance) P-C4' energy: -139.290 flat angles C4'-P-C4' energy: -153.042 flat angles P-C4'-P energy: -98.555 tors. eta vs tors. theta energy: -209.179 Dist. restrs. and SS energy: 3.978 (S_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: 224 Temperature: 1.000000 Total energy: -2160.513961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.513961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.300194 (E_RNA) where: Base-Base interactions energy: -1443.704 where: short stacking energy: -598.527 Base-Backbone interact. energy: 0.733 local terms energy: -724.329424 where: bonds (distance) C4'-P energy: -138.535 bonds (distance) P-C4' energy: -139.817 flat angles C4'-P-C4' energy: -162.454 flat angles P-C4'-P energy: -98.472 tors. eta vs tors. theta energy: -185.051 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2066.194281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.194281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.518724 (E_RNA) where: Base-Base interactions energy: -1377.837 where: short stacking energy: -606.194 Base-Backbone interact. energy: -3.604 local terms energy: -687.077900 where: bonds (distance) C4'-P energy: -119.869 bonds (distance) P-C4' energy: -137.263 flat angles C4'-P-C4' energy: -145.283 flat angles P-C4'-P energy: -103.954 tors. eta vs tors. theta energy: -180.709 Dist. restrs. and SS energy: 2.324 (S_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: 224 Temperature: 1.100000 Total energy: -1922.079239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.079239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.810833 (E_RNA) where: Base-Base interactions energy: -1306.680 where: short stacking energy: -546.925 Base-Backbone interact. energy: -0.425 local terms energy: -618.705948 where: bonds (distance) C4'-P energy: -121.247 bonds (distance) P-C4' energy: -109.899 flat angles C4'-P-C4' energy: -128.345 flat angles P-C4'-P energy: -93.885 tors. eta vs tors. theta energy: -165.329 Dist. restrs. and SS energy: 3.732 (S_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: 224 Temperature: 1.150000 Total energy: -1770.354678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.354678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.068817 (E_RNA) where: Base-Base interactions energy: -1151.042 where: short stacking energy: -495.861 Base-Backbone interact. energy: -0.082 local terms energy: -626.944502 where: bonds (distance) C4'-P energy: -127.200 bonds (distance) P-C4' energy: -121.948 flat angles C4'-P-C4' energy: -132.604 flat angles P-C4'-P energy: -89.692 tors. eta vs tors. theta energy: -155.500 Dist. restrs. and SS energy: 7.714 (S_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: 224 Temperature: 1.200000 Total energy: -1530.225708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.225708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.259152 (E_RNA) where: Base-Base interactions energy: -983.863 where: short stacking energy: -423.267 Base-Backbone interact. energy: -1.092 local terms energy: -547.304369 where: bonds (distance) C4'-P energy: -114.315 bonds (distance) P-C4' energy: -114.364 flat angles C4'-P-C4' energy: -137.849 flat angles P-C4'-P energy: -77.857 tors. eta vs tors. theta energy: -102.920 Dist. restrs. and SS energy: 2.033 (S_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: 224 Temperature: 1.250000 Total energy: -1420.379023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.379023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.013619 (E_RNA) where: Base-Base interactions energy: -914.832 where: short stacking energy: -371.664 Base-Backbone interact. energy: -4.833 local terms energy: -511.348396 where: bonds (distance) C4'-P energy: -128.393 bonds (distance) P-C4' energy: -113.749 flat angles C4'-P-C4' energy: -132.112 flat angles P-C4'-P energy: -62.807 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: 10.635 (S_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: 224 Temperature: 1.300000 Total energy: -1381.173579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.173579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.705911 (E_RNA) where: Base-Base interactions energy: -890.609 where: short stacking energy: -399.054 Base-Backbone interact. energy: -0.448 local terms energy: -501.649386 where: bonds (distance) C4'-P energy: -114.576 bonds (distance) P-C4' energy: -104.906 flat angles C4'-P-C4' energy: -122.315 flat angles P-C4'-P energy: -72.685 tors. eta vs tors. theta energy: -87.167 Dist. restrs. and SS energy: 11.532 (S_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: -1310.596688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.596688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.375581 (E_RNA) where: Base-Base interactions energy: -861.369 where: short stacking energy: -370.021 Base-Backbone interact. energy: 6.015 local terms energy: -464.021014 where: bonds (distance) C4'-P energy: -116.947 bonds (distance) P-C4' energy: -75.963 flat angles C4'-P-C4' energy: -98.215 flat angles P-C4'-P energy: -75.517 tors. eta vs tors. theta energy: -97.379 Dist. restrs. and SS energy: 8.779 (S_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: 225 Temperature: 0.900000 Total energy: -2459.124229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.124229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.904607 (E_RNA) where: Base-Base interactions energy: -1667.009 where: short stacking energy: -698.058 Base-Backbone interact. energy: -5.430 local terms energy: -795.465213 where: bonds (distance) C4'-P energy: -143.832 bonds (distance) P-C4' energy: -145.773 flat angles C4'-P-C4' energy: -165.396 flat angles P-C4'-P energy: -119.635 tors. eta vs tors. theta energy: -220.830 Dist. restrs. and SS energy: 8.780 (S_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: 225 Temperature: 0.950000 Total energy: -2289.054747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.054747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.588466 (E_RNA) where: Base-Base interactions energy: -1571.973 where: short stacking energy: -682.200 Base-Backbone interact. energy: -5.901 local terms energy: -714.714821 where: bonds (distance) C4'-P energy: -125.890 bonds (distance) P-C4' energy: -122.143 flat angles C4'-P-C4' energy: -163.820 flat angles P-C4'-P energy: -103.300 tors. eta vs tors. theta energy: -199.562 Dist. restrs. and SS energy: 3.534 (S_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: 225 Temperature: 1.000000 Total energy: -2157.525136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.525136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.178158 (E_RNA) where: Base-Base interactions energy: -1476.115 where: short stacking energy: -623.162 Base-Backbone interact. energy: -0.998 local terms energy: -688.065164 where: bonds (distance) C4'-P energy: -126.932 bonds (distance) P-C4' energy: -134.947 flat angles C4'-P-C4' energy: -152.065 flat angles P-C4'-P energy: -90.890 tors. eta vs tors. theta energy: -183.230 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2014.136712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.136712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.867940 (E_RNA) where: Base-Base interactions energy: -1359.985 where: short stacking energy: -612.324 Base-Backbone interact. energy: -1.161 local terms energy: -655.721820 where: bonds (distance) C4'-P energy: -128.404 bonds (distance) P-C4' energy: -118.769 flat angles C4'-P-C4' energy: -143.174 flat angles P-C4'-P energy: -87.511 tors. eta vs tors. theta energy: -177.863 Dist. restrs. and SS energy: 2.731 (S_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: 225 Temperature: 1.100000 Total energy: -1881.198418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.198418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.607418 (E_RNA) where: Base-Base interactions energy: -1262.554 where: short stacking energy: -550.098 Base-Backbone interact. energy: 0.786 local terms energy: -622.839362 where: bonds (distance) C4'-P energy: -122.345 bonds (distance) P-C4' energy: -115.385 flat angles C4'-P-C4' energy: -141.149 flat angles P-C4'-P energy: -91.463 tors. eta vs tors. theta energy: -152.497 Dist. restrs. and SS energy: 3.409 (S_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: 225 Temperature: 1.150000 Total energy: -1787.287970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.287970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.977150 (E_RNA) where: Base-Base interactions energy: -1183.770 where: short stacking energy: -512.715 Base-Backbone interact. energy: -0.783 local terms energy: -607.424771 where: bonds (distance) C4'-P energy: -112.490 bonds (distance) P-C4' energy: -122.469 flat angles C4'-P-C4' energy: -131.178 flat angles P-C4'-P energy: -93.556 tors. eta vs tors. theta energy: -147.731 Dist. restrs. and SS energy: 4.689 (S_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: 225 Temperature: 1.200000 Total energy: -1631.928495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.928495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.455684 (E_RNA) where: Base-Base interactions energy: -1075.296 where: short stacking energy: -459.400 Base-Backbone interact. energy: -5.060 local terms energy: -554.099109 where: bonds (distance) C4'-P energy: -116.999 bonds (distance) P-C4' energy: -100.181 flat angles C4'-P-C4' energy: -127.497 flat angles P-C4'-P energy: -85.210 tors. eta vs tors. theta energy: -124.213 Dist. restrs. and SS energy: 2.527 (S_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: 225 Temperature: 1.250000 Total energy: -1445.011089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.011089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.030423 (E_RNA) where: Base-Base interactions energy: -931.744 where: short stacking energy: -402.824 Base-Backbone interact. energy: -3.897 local terms energy: -523.389151 where: bonds (distance) C4'-P energy: -99.192 bonds (distance) P-C4' energy: -130.986 flat angles C4'-P-C4' energy: -127.709 flat angles P-C4'-P energy: -83.353 tors. eta vs tors. theta energy: -82.150 Dist. restrs. and SS energy: 14.019 (S_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: 225 Temperature: 1.300000 Total energy: -1389.825139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.825139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.127726 (E_RNA) where: Base-Base interactions energy: -917.616 where: short stacking energy: -397.357 Base-Backbone interact. energy: 2.051 local terms energy: -481.562082 where: bonds (distance) C4'-P energy: -117.131 bonds (distance) P-C4' energy: -118.454 flat angles C4'-P-C4' energy: -102.810 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: 7.303 (S_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: -1355.602192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.602192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.476699 (E_RNA) where: Base-Base interactions energy: -891.470 where: short stacking energy: -363.865 Base-Backbone interact. energy: -0.866 local terms energy: -472.140425 where: bonds (distance) C4'-P energy: -114.342 bonds (distance) P-C4' energy: -112.299 flat angles C4'-P-C4' energy: -89.825 flat angles P-C4'-P energy: -72.479 tors. eta vs tors. theta energy: -83.195 Dist. restrs. and SS energy: 8.875 (S_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: 226 Temperature: 0.900000 Total energy: -2456.358380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.358380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.004980 (E_RNA) where: Base-Base interactions energy: -1689.057 where: short stacking energy: -702.331 Base-Backbone interact. energy: -0.404 local terms energy: -776.543947 where: bonds (distance) C4'-P energy: -134.427 bonds (distance) P-C4' energy: -147.468 flat angles C4'-P-C4' energy: -164.346 flat angles P-C4'-P energy: -115.076 tors. eta vs tors. theta energy: -215.227 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2309.685837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.685837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.867039 (E_RNA) where: Base-Base interactions energy: -1571.257 where: short stacking energy: -700.836 Base-Backbone interact. energy: -4.272 local terms energy: -737.338282 where: bonds (distance) C4'-P energy: -131.664 bonds (distance) P-C4' energy: -142.465 flat angles C4'-P-C4' energy: -157.264 flat angles P-C4'-P energy: -85.600 tors. eta vs tors. theta energy: -220.346 Dist. restrs. and SS energy: 3.181 (S_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: 226 Temperature: 1.000000 Total energy: -2134.586096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.586096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.512509 (E_RNA) where: Base-Base interactions energy: -1436.082 where: short stacking energy: -605.801 Base-Backbone interact. energy: -4.748 local terms energy: -703.682629 where: bonds (distance) C4'-P energy: -131.054 bonds (distance) P-C4' energy: -125.375 flat angles C4'-P-C4' energy: -155.645 flat angles P-C4'-P energy: -116.086 tors. eta vs tors. theta energy: -175.523 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1987.909268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.909268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.049551 (E_RNA) where: Base-Base interactions energy: -1337.136 where: short stacking energy: -548.303 Base-Backbone interact. energy: -1.493 local terms energy: -651.420323 where: bonds (distance) C4'-P energy: -131.752 bonds (distance) P-C4' energy: -142.422 flat angles C4'-P-C4' energy: -148.091 flat angles P-C4'-P energy: -74.037 tors. eta vs tors. theta energy: -155.118 Dist. restrs. and SS energy: 2.140 (S_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: 226 Temperature: 1.100000 Total energy: -1930.424460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.424460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.590826 (E_RNA) where: Base-Base interactions energy: -1294.169 where: short stacking energy: -559.052 Base-Backbone interact. energy: -3.327 local terms energy: -637.094817 where: bonds (distance) C4'-P energy: -125.799 bonds (distance) P-C4' energy: -138.581 flat angles C4'-P-C4' energy: -131.461 flat angles P-C4'-P energy: -88.927 tors. eta vs tors. theta energy: -152.327 Dist. restrs. and SS energy: 4.166 (S_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: 226 Temperature: 1.150000 Total energy: -1757.625613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.625613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.743155 (E_RNA) where: Base-Base interactions energy: -1155.605 where: short stacking energy: -517.426 Base-Backbone interact. energy: -3.724 local terms energy: -606.414157 where: bonds (distance) C4'-P energy: -119.336 bonds (distance) P-C4' energy: -117.147 flat angles C4'-P-C4' energy: -138.610 flat angles P-C4'-P energy: -93.645 tors. eta vs tors. theta energy: -137.677 Dist. restrs. and SS energy: 8.118 (S_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: 226 Temperature: 1.200000 Total energy: -1587.588272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.588272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.941204 (E_RNA) where: Base-Base interactions energy: -1027.544 where: short stacking energy: -447.148 Base-Backbone interact. energy: 0.189 local terms energy: -563.586049 where: bonds (distance) C4'-P energy: -125.934 bonds (distance) P-C4' energy: -111.690 flat angles C4'-P-C4' energy: -126.644 flat angles P-C4'-P energy: -83.830 tors. eta vs tors. theta energy: -115.487 Dist. restrs. and SS energy: 3.353 (S_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: 226 Temperature: 1.250000 Total energy: -1452.735091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.735091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.991359 (E_RNA) where: Base-Base interactions energy: -929.455 where: short stacking energy: -403.928 Base-Backbone interact. energy: -1.393 local terms energy: -531.143709 where: bonds (distance) C4'-P energy: -120.107 bonds (distance) P-C4' energy: -111.503 flat angles C4'-P-C4' energy: -118.499 flat angles P-C4'-P energy: -76.554 tors. eta vs tors. theta energy: -104.481 Dist. restrs. and SS energy: 9.256 (S_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: -1411.226020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.226020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.204403 (E_RNA) where: Base-Base interactions energy: -954.687 where: short stacking energy: -405.649 Base-Backbone interact. energy: -0.113 local terms energy: -462.404928 where: bonds (distance) C4'-P energy: -99.925 bonds (distance) P-C4' energy: -111.984 flat angles C4'-P-C4' energy: -87.705 flat angles P-C4'-P energy: -71.120 tors. eta vs tors. theta energy: -91.671 Dist. restrs. and SS energy: 5.978 (S_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: 226 Temperature: 1.350000 Total energy: -1410.441534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.441534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.990313 (E_RNA) where: Base-Base interactions energy: -931.602 where: short stacking energy: -377.900 Base-Backbone interact. energy: -1.142 local terms energy: -484.246885 where: bonds (distance) C4'-P energy: -96.732 bonds (distance) P-C4' energy: -102.807 flat angles C4'-P-C4' energy: -142.970 flat angles P-C4'-P energy: -69.963 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 6.549 (S_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: 227 Temperature: 0.900000 Total energy: -2465.189448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.189448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.035809 (E_RNA) where: Base-Base interactions energy: -1688.660 where: short stacking energy: -705.513 Base-Backbone interact. energy: -6.993 local terms energy: -777.382919 where: bonds (distance) C4'-P energy: -148.422 bonds (distance) P-C4' energy: -142.273 flat angles C4'-P-C4' energy: -159.082 flat angles P-C4'-P energy: -104.238 tors. eta vs tors. theta energy: -223.368 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2306.882217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.882217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.392068 (E_RNA) where: Base-Base interactions energy: -1571.615 where: short stacking energy: -694.626 Base-Backbone interact. energy: -2.501 local terms energy: -736.276318 where: bonds (distance) C4'-P energy: -128.090 bonds (distance) P-C4' energy: -138.988 flat angles C4'-P-C4' energy: -146.914 flat angles P-C4'-P energy: -107.963 tors. eta vs tors. theta energy: -214.322 Dist. restrs. and SS energy: 3.510 (S_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: 227 Temperature: 1.000000 Total energy: -2108.580876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.580876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.629903 (E_RNA) where: Base-Base interactions energy: -1454.944 where: short stacking energy: -615.996 Base-Backbone interact. energy: -0.726 local terms energy: -660.959995 where: bonds (distance) C4'-P energy: -122.225 bonds (distance) P-C4' energy: -137.712 flat angles C4'-P-C4' energy: -141.361 flat angles P-C4'-P energy: -84.281 tors. eta vs tors. theta energy: -175.382 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2040.843834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.843834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.136489 (E_RNA) where: Base-Base interactions energy: -1368.843 where: short stacking energy: -574.717 Base-Backbone interact. energy: 4.261 local terms energy: -677.554253 where: bonds (distance) C4'-P energy: -133.246 bonds (distance) P-C4' energy: -122.303 flat angles C4'-P-C4' energy: -159.385 flat angles P-C4'-P energy: -92.830 tors. eta vs tors. theta energy: -169.791 Dist. restrs. and SS energy: 1.293 (S_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: 227 Temperature: 1.100000 Total energy: -1944.779442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.779442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.897406 (E_RNA) where: Base-Base interactions energy: -1326.177 where: short stacking energy: -555.431 Base-Backbone interact. energy: -1.000 local terms energy: -621.720227 where: bonds (distance) C4'-P energy: -119.378 bonds (distance) P-C4' energy: -121.760 flat angles C4'-P-C4' energy: -134.975 flat angles P-C4'-P energy: -75.548 tors. eta vs tors. theta energy: -170.059 Dist. restrs. and SS energy: 4.118 (S_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: 227 Temperature: 1.150000 Total energy: -1778.995616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.995616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.215247 (E_RNA) where: Base-Base interactions energy: -1189.965 where: short stacking energy: -520.896 Base-Backbone interact. energy: -0.033 local terms energy: -596.217739 where: bonds (distance) C4'-P energy: -119.103 bonds (distance) P-C4' energy: -116.089 flat angles C4'-P-C4' energy: -141.160 flat angles P-C4'-P energy: -76.304 tors. eta vs tors. theta energy: -143.561 Dist. restrs. and SS energy: 7.220 (S_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: 227 Temperature: 1.200000 Total energy: -1625.861836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.861836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.231507 (E_RNA) where: Base-Base interactions energy: -1068.729 where: short stacking energy: -456.609 Base-Backbone interact. energy: 6.720 local terms energy: -574.222812 where: bonds (distance) C4'-P energy: -130.887 bonds (distance) P-C4' energy: -115.670 flat angles C4'-P-C4' energy: -128.745 flat angles P-C4'-P energy: -73.513 tors. eta vs tors. theta energy: -125.407 Dist. restrs. and SS energy: 10.370 (S_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: 227 Temperature: 1.250000 Total energy: -1474.142113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.142113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.216906 (E_RNA) where: Base-Base interactions energy: -937.453 where: short stacking energy: -393.559 Base-Backbone interact. energy: -3.147 local terms energy: -542.616273 where: bonds (distance) C4'-P energy: -121.476 bonds (distance) P-C4' energy: -118.345 flat angles C4'-P-C4' energy: -133.160 flat angles P-C4'-P energy: -60.781 tors. eta vs tors. theta energy: -108.853 Dist. restrs. and SS energy: 9.075 (S_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: -1455.659154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.659154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.056264 (E_RNA) where: Base-Base interactions energy: -974.551 where: short stacking energy: -438.120 Base-Backbone interact. energy: 1.203 local terms energy: -488.707539 where: bonds (distance) C4'-P energy: -98.373 bonds (distance) P-C4' energy: -104.005 flat angles C4'-P-C4' energy: -108.170 flat angles P-C4'-P energy: -70.773 tors. eta vs tors. theta energy: -107.387 Dist. restrs. and SS energy: 6.397 (S_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: 227 Temperature: 1.350000 Total energy: -1302.855145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.855145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.629710 (E_RNA) where: Base-Base interactions energy: -842.326 where: short stacking energy: -356.242 Base-Backbone interact. energy: -0.271 local terms energy: -472.032062 where: bonds (distance) C4'-P energy: -115.628 bonds (distance) P-C4' energy: -114.889 flat angles C4'-P-C4' energy: -116.160 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 11.775 (S_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: 228 Temperature: 0.900000 Total energy: -2453.465705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.465705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.793716 (E_RNA) where: Base-Base interactions energy: -1692.572 where: short stacking energy: -716.152 Base-Backbone interact. energy: -3.035 local terms energy: -766.186958 where: bonds (distance) C4'-P energy: -149.498 bonds (distance) P-C4' energy: -128.855 flat angles C4'-P-C4' energy: -163.757 flat angles P-C4'-P energy: -94.792 tors. eta vs tors. theta energy: -229.285 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2355.770102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.770102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.472028 (E_RNA) where: Base-Base interactions energy: -1582.262 where: short stacking energy: -716.345 Base-Backbone interact. energy: -4.449 local terms energy: -772.760257 where: bonds (distance) C4'-P energy: -130.964 bonds (distance) P-C4' energy: -141.625 flat angles C4'-P-C4' energy: -158.015 flat angles P-C4'-P energy: -117.900 tors. eta vs tors. theta energy: -224.256 Dist. restrs. and SS energy: 3.702 (S_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: 228 Temperature: 1.000000 Total energy: -2139.935948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.935948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.752682 (E_RNA) where: Base-Base interactions energy: -1448.225 where: short stacking energy: -621.129 Base-Backbone interact. energy: -3.448 local terms energy: -690.079350 where: bonds (distance) C4'-P energy: -124.131 bonds (distance) P-C4' energy: -129.602 flat angles C4'-P-C4' energy: -160.536 flat angles P-C4'-P energy: -97.661 tors. eta vs tors. theta energy: -178.150 Dist. restrs. and SS energy: 1.817 (S_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: -2070.971312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.971312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.255627 (E_RNA) where: Base-Base interactions energy: -1408.401 where: short stacking energy: -600.139 Base-Backbone interact. energy: -3.513 local terms energy: -665.341672 where: bonds (distance) C4'-P energy: -128.244 bonds (distance) P-C4' energy: -126.631 flat angles C4'-P-C4' energy: -139.873 flat angles P-C4'-P energy: -93.176 tors. eta vs tors. theta energy: -177.417 Dist. restrs. and SS energy: 6.284 (S_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: 228 Temperature: 1.100000 Total energy: -1949.396811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.396811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.174990 (E_RNA) where: Base-Base interactions energy: -1321.343 where: short stacking energy: -579.548 Base-Backbone interact. energy: -2.861 local terms energy: -629.971591 where: bonds (distance) C4'-P energy: -114.769 bonds (distance) P-C4' energy: -122.097 flat angles C4'-P-C4' energy: -117.146 flat angles P-C4'-P energy: -101.917 tors. eta vs tors. theta energy: -174.043 Dist. restrs. and SS energy: 4.778 (S_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: 228 Temperature: 1.150000 Total energy: -1735.805280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.805280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.490003 (E_RNA) where: Base-Base interactions energy: -1153.346 where: short stacking energy: -498.058 Base-Backbone interact. energy: 1.145 local terms energy: -588.289755 where: bonds (distance) C4'-P energy: -119.292 bonds (distance) P-C4' energy: -122.935 flat angles C4'-P-C4' energy: -144.871 flat angles P-C4'-P energy: -73.534 tors. eta vs tors. theta energy: -127.658 Dist. restrs. and SS energy: 4.685 (S_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: 228 Temperature: 1.200000 Total energy: -1622.250962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.250962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.433160 (E_RNA) where: Base-Base interactions energy: -1061.969 where: short stacking energy: -455.589 Base-Backbone interact. energy: -2.943 local terms energy: -562.520871 where: bonds (distance) C4'-P energy: -109.272 bonds (distance) P-C4' energy: -122.626 flat angles C4'-P-C4' energy: -128.329 flat angles P-C4'-P energy: -84.810 tors. eta vs tors. theta energy: -117.484 Dist. restrs. and SS energy: 5.182 (S_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: 228 Temperature: 1.250000 Total energy: -1480.635751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.635751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.880732 (E_RNA) where: Base-Base interactions energy: -963.344 where: short stacking energy: -404.009 Base-Backbone interact. energy: 0.444 local terms energy: -523.980735 where: bonds (distance) C4'-P energy: -117.949 bonds (distance) P-C4' energy: -98.299 flat angles C4'-P-C4' energy: -127.796 flat angles P-C4'-P energy: -77.676 tors. eta vs tors. theta energy: -102.261 Dist. restrs. and SS energy: 6.245 (S_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: 228 Temperature: 1.300000 Total energy: -1503.014985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.014985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.051867 (E_RNA) where: Base-Base interactions energy: -975.979 where: short stacking energy: -404.749 Base-Backbone interact. energy: 0.076 local terms energy: -532.148842 where: bonds (distance) C4'-P energy: -115.113 bonds (distance) P-C4' energy: -111.317 flat angles C4'-P-C4' energy: -118.949 flat angles P-C4'-P energy: -79.606 tors. eta vs tors. theta energy: -107.164 Dist. restrs. and SS energy: 5.037 (S_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: 228 Temperature: 1.350000 Total energy: -1262.211830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.211830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.460818 (E_RNA) where: Base-Base interactions energy: -810.007 where: short stacking energy: -348.914 Base-Backbone interact. energy: -2.351 local terms energy: -460.102335 where: bonds (distance) C4'-P energy: -96.539 bonds (distance) P-C4' energy: -110.297 flat angles C4'-P-C4' energy: -102.585 flat angles P-C4'-P energy: -74.950 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: 10.249 (S_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: 229 Temperature: 0.900000 Total energy: -2451.671837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.671837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.616003 (E_RNA) where: Base-Base interactions energy: -1690.149 where: short stacking energy: -704.406 Base-Backbone interact. energy: -2.988 local terms energy: -766.479328 where: bonds (distance) C4'-P energy: -136.609 bonds (distance) P-C4' energy: -142.209 flat angles C4'-P-C4' energy: -166.975 flat angles P-C4'-P energy: -108.378 tors. eta vs tors. theta energy: -212.309 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2327.460072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.460072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.756310 (E_RNA) where: Base-Base interactions energy: -1584.652 where: short stacking energy: -675.846 Base-Backbone interact. energy: -2.870 local terms energy: -744.234201 where: bonds (distance) C4'-P energy: -128.563 bonds (distance) P-C4' energy: -148.519 flat angles C4'-P-C4' energy: -155.924 flat angles P-C4'-P energy: -91.358 tors. eta vs tors. theta energy: -219.869 Dist. restrs. and SS energy: 4.296 (S_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: -2113.345839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.345839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.931585 (E_RNA) where: Base-Base interactions energy: -1426.587 where: short stacking energy: -608.351 Base-Backbone interact. energy: -3.478 local terms energy: -684.867147 where: bonds (distance) C4'-P energy: -140.078 bonds (distance) P-C4' energy: -118.489 flat angles C4'-P-C4' energy: -146.353 flat angles P-C4'-P energy: -99.252 tors. eta vs tors. theta energy: -180.695 Dist. restrs. and SS energy: 1.586 (S_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: -2069.409636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.409636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.223949 (E_RNA) where: Base-Base interactions energy: -1405.558 where: short stacking energy: -569.878 Base-Backbone interact. energy: -5.556 local terms energy: -668.109545 where: bonds (distance) C4'-P energy: -122.150 bonds (distance) P-C4' energy: -130.524 flat angles C4'-P-C4' energy: -140.864 flat angles P-C4'-P energy: -103.833 tors. eta vs tors. theta energy: -170.739 Dist. restrs. and SS energy: 9.814 (S_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: 229 Temperature: 1.100000 Total energy: -1945.991527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.991527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.686052 (E_RNA) where: Base-Base interactions energy: -1298.217 where: short stacking energy: -565.762 Base-Backbone interact. energy: -2.832 local terms energy: -649.637679 where: bonds (distance) C4'-P energy: -115.735 bonds (distance) P-C4' energy: -122.887 flat angles C4'-P-C4' energy: -151.263 flat angles P-C4'-P energy: -88.462 tors. eta vs tors. theta energy: -171.290 Dist. restrs. and SS energy: 4.695 (S_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: 229 Temperature: 1.150000 Total energy: -1743.126392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.126392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.225637 (E_RNA) where: Base-Base interactions energy: -1180.419 where: short stacking energy: -478.501 Base-Backbone interact. energy: -0.998 local terms energy: -567.808587 where: bonds (distance) C4'-P energy: -113.096 bonds (distance) P-C4' energy: -113.979 flat angles C4'-P-C4' energy: -128.046 flat angles P-C4'-P energy: -88.338 tors. eta vs tors. theta energy: -124.350 Dist. restrs. and SS energy: 6.099 (S_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: 229 Temperature: 1.200000 Total energy: -1632.024234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.024234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.909603 (E_RNA) where: Base-Base interactions energy: -1069.225 where: short stacking energy: -442.966 Base-Backbone interact. energy: -1.412 local terms energy: -579.272677 where: bonds (distance) C4'-P energy: -118.432 bonds (distance) P-C4' energy: -137.293 flat angles C4'-P-C4' energy: -128.310 flat angles P-C4'-P energy: -75.007 tors. eta vs tors. theta energy: -120.230 Dist. restrs. and SS energy: 17.885 (S_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: 229 Temperature: 1.250000 Total energy: -1528.139404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.139404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.310680 (E_RNA) where: Base-Base interactions energy: -991.604 where: short stacking energy: -443.391 Base-Backbone interact. energy: -3.322 local terms energy: -537.383951 where: bonds (distance) C4'-P energy: -112.468 bonds (distance) P-C4' energy: -111.267 flat angles C4'-P-C4' energy: -113.687 flat angles P-C4'-P energy: -84.416 tors. eta vs tors. theta energy: -115.546 Dist. restrs. and SS energy: 4.171 (S_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: -1393.915452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.915452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.983541 (E_RNA) where: Base-Base interactions energy: -900.465 where: short stacking energy: -396.850 Base-Backbone interact. energy: 0.465 local terms energy: -502.982929 where: bonds (distance) C4'-P energy: -108.510 bonds (distance) P-C4' energy: -126.043 flat angles C4'-P-C4' energy: -116.535 flat angles P-C4'-P energy: -62.192 tors. eta vs tors. theta energy: -89.702 Dist. restrs. and SS energy: 9.068 (S_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: 229 Temperature: 1.350000 Total energy: -1266.332596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.332596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.145098 (E_RNA) where: Base-Base interactions energy: -826.949 where: short stacking energy: -342.197 Base-Backbone interact. energy: -4.750 local terms energy: -446.446072 where: bonds (distance) C4'-P energy: -94.945 bonds (distance) P-C4' energy: -122.454 flat angles C4'-P-C4' energy: -91.979 flat angles P-C4'-P energy: -59.464 tors. eta vs tors. theta energy: -77.603 Dist. restrs. and SS energy: 11.813 (S_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: 230 Temperature: 0.900000 Total energy: -2463.788934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.788934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.928739 (E_RNA) where: Base-Base interactions energy: -1711.626 where: short stacking energy: -716.185 Base-Backbone interact. energy: -1.561 local terms energy: -758.741555 where: bonds (distance) C4'-P energy: -139.734 bonds (distance) P-C4' energy: -126.610 flat angles C4'-P-C4' energy: -155.987 flat angles P-C4'-P energy: -116.683 tors. eta vs tors. theta energy: -219.728 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2324.166903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.166903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.022850 (E_RNA) where: Base-Base interactions energy: -1592.411 where: short stacking energy: -686.375 Base-Backbone interact. energy: -2.837 local terms energy: -732.775065 where: bonds (distance) C4'-P energy: -120.869 bonds (distance) P-C4' energy: -127.506 flat angles C4'-P-C4' energy: -153.110 flat angles P-C4'-P energy: -108.342 tors. eta vs tors. theta energy: -222.947 Dist. restrs. and SS energy: 3.856 (S_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: 230 Temperature: 1.000000 Total energy: -2144.446357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.446357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.738645 (E_RNA) where: Base-Base interactions energy: -1442.446 where: short stacking energy: -613.388 Base-Backbone interact. energy: -2.775 local terms energy: -707.517241 where: bonds (distance) C4'-P energy: -131.486 bonds (distance) P-C4' energy: -140.417 flat angles C4'-P-C4' energy: -163.342 flat angles P-C4'-P energy: -94.488 tors. eta vs tors. theta energy: -177.785 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2057.981354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.981354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.295466 (E_RNA) where: Base-Base interactions energy: -1413.259 where: short stacking energy: -582.074 Base-Backbone interact. energy: -6.277 local terms energy: -641.758951 where: bonds (distance) C4'-P energy: -135.774 bonds (distance) P-C4' energy: -118.343 flat angles C4'-P-C4' energy: -132.743 flat angles P-C4'-P energy: -90.099 tors. eta vs tors. theta energy: -164.799 Dist. restrs. and SS energy: 3.314 (S_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: 230 Temperature: 1.100000 Total energy: -1890.810709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.810709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.562755 (E_RNA) where: Base-Base interactions energy: -1266.615 where: short stacking energy: -523.306 Base-Backbone interact. energy: -1.288 local terms energy: -629.659680 where: bonds (distance) C4'-P energy: -133.773 bonds (distance) P-C4' energy: -112.501 flat angles C4'-P-C4' energy: -137.123 flat angles P-C4'-P energy: -96.172 tors. eta vs tors. theta energy: -150.091 Dist. restrs. and SS energy: 6.752 (S_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: 230 Temperature: 1.150000 Total energy: -1739.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.190638 (E_RNA) where: Base-Base interactions energy: -1187.749 where: short stacking energy: -484.558 Base-Backbone interact. energy: -1.119 local terms energy: -557.322800 where: bonds (distance) C4'-P energy: -123.084 bonds (distance) P-C4' energy: -122.112 flat angles C4'-P-C4' energy: -120.801 flat angles P-C4'-P energy: -64.467 tors. eta vs tors. theta energy: -126.859 Dist. restrs. and SS energy: 6.529 (S_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: 230 Temperature: 1.200000 Total energy: -1591.795381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.795381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.624774 (E_RNA) where: Base-Base interactions energy: -1046.315 where: short stacking energy: -448.715 Base-Backbone interact. energy: -2.692 local terms energy: -547.618144 where: bonds (distance) C4'-P energy: -132.618 bonds (distance) P-C4' energy: -115.091 flat angles C4'-P-C4' energy: -118.963 flat angles P-C4'-P energy: -79.285 tors. eta vs tors. theta energy: -101.661 Dist. restrs. and SS energy: 4.829 (S_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: 230 Temperature: 1.250000 Total energy: -1477.505595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.505595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.590388 (E_RNA) where: Base-Base interactions energy: -960.201 where: short stacking energy: -399.460 Base-Backbone interact. energy: 1.136 local terms energy: -522.526042 where: bonds (distance) C4'-P energy: -114.185 bonds (distance) P-C4' energy: -114.181 flat angles C4'-P-C4' energy: -108.173 flat angles P-C4'-P energy: -82.663 tors. eta vs tors. theta energy: -103.324 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1363.658363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.658363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.000740 (E_RNA) where: Base-Base interactions energy: -873.620 where: short stacking energy: -385.937 Base-Backbone interact. energy: 0.550 local terms energy: -499.931396 where: bonds (distance) C4'-P energy: -121.002 bonds (distance) P-C4' energy: -115.566 flat angles C4'-P-C4' energy: -121.662 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -77.683 Dist. restrs. and SS energy: 9.342 (S_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: 230 Temperature: 1.350000 Total energy: -1265.405377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.405377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.461569 (E_RNA) where: Base-Base interactions energy: -798.374 where: short stacking energy: -343.857 Base-Backbone interact. energy: 8.735 local terms energy: -480.823074 where: bonds (distance) C4'-P energy: -104.559 bonds (distance) P-C4' energy: -105.376 flat angles C4'-P-C4' energy: -113.374 flat angles P-C4'-P energy: -70.858 tors. eta vs tors. theta energy: -86.655 Dist. restrs. and SS energy: 5.056 (S_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: 231 Temperature: 0.900000 Total energy: -2458.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.226969 (E_RNA) where: Base-Base interactions energy: -1711.972 where: short stacking energy: -704.285 Base-Backbone interact. energy: 3.529 local terms energy: -760.784147 where: bonds (distance) C4'-P energy: -132.648 bonds (distance) P-C4' energy: -139.812 flat angles C4'-P-C4' energy: -162.420 flat angles P-C4'-P energy: -111.026 tors. eta vs tors. theta energy: -214.878 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2310.343876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.343876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.225707 (E_RNA) where: Base-Base interactions energy: -1578.456 where: short stacking energy: -682.268 Base-Backbone interact. energy: -2.673 local terms energy: -733.096982 where: bonds (distance) C4'-P energy: -126.787 bonds (distance) P-C4' energy: -139.817 flat angles C4'-P-C4' energy: -158.481 flat angles P-C4'-P energy: -96.075 tors. eta vs tors. theta energy: -211.937 Dist. restrs. and SS energy: 3.882 (S_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: 231 Temperature: 1.000000 Total energy: -2187.776421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.776421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.521051 (E_RNA) where: Base-Base interactions energy: -1494.876 where: short stacking energy: -639.438 Base-Backbone interact. energy: -3.167 local terms energy: -696.478462 where: bonds (distance) C4'-P energy: -133.016 bonds (distance) P-C4' energy: -122.620 flat angles C4'-P-C4' energy: -143.999 flat angles P-C4'-P energy: -107.495 tors. eta vs tors. theta energy: -189.348 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2045.706727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.706727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.780330 (E_RNA) where: Base-Base interactions energy: -1376.997 where: short stacking energy: -575.953 Base-Backbone interact. energy: -3.448 local terms energy: -666.335464 where: bonds (distance) C4'-P energy: -129.465 bonds (distance) P-C4' energy: -134.459 flat angles C4'-P-C4' energy: -131.301 flat angles P-C4'-P energy: -100.618 tors. eta vs tors. theta energy: -170.493 Dist. restrs. and SS energy: 1.074 (S_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: 231 Temperature: 1.100000 Total energy: -1894.268846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.268846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.799206 (E_RNA) where: Base-Base interactions energy: -1273.679 where: short stacking energy: -560.098 Base-Backbone interact. energy: 2.697 local terms energy: -628.817082 where: bonds (distance) C4'-P energy: -124.507 bonds (distance) P-C4' energy: -132.847 flat angles C4'-P-C4' energy: -140.327 flat angles P-C4'-P energy: -79.172 tors. eta vs tors. theta energy: -151.964 Dist. restrs. and SS energy: 5.530 (S_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: 231 Temperature: 1.150000 Total energy: -1812.060196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.060196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.762298 (E_RNA) where: Base-Base interactions energy: -1214.553 where: short stacking energy: -538.858 Base-Backbone interact. energy: -2.783 local terms energy: -601.426145 where: bonds (distance) C4'-P energy: -131.529 bonds (distance) P-C4' energy: -107.076 flat angles C4'-P-C4' energy: -129.380 flat angles P-C4'-P energy: -79.059 tors. eta vs tors. theta energy: -154.382 Dist. restrs. and SS energy: 6.702 (S_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: 231 Temperature: 1.200000 Total energy: -1578.987091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.987091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.787690 (E_RNA) where: Base-Base interactions energy: -1039.469 where: short stacking energy: -443.691 Base-Backbone interact. energy: -0.339 local terms energy: -542.980102 where: bonds (distance) C4'-P energy: -107.798 bonds (distance) P-C4' energy: -134.164 flat angles C4'-P-C4' energy: -113.253 flat angles P-C4'-P energy: -84.812 tors. eta vs tors. theta energy: -102.953 Dist. restrs. and SS energy: 3.801 (S_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: 231 Temperature: 1.250000 Total energy: -1474.477331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.477331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.930565 (E_RNA) where: Base-Base interactions energy: -940.489 where: short stacking energy: -402.596 Base-Backbone interact. energy: 1.936 local terms energy: -546.377746 where: bonds (distance) C4'-P energy: -117.203 bonds (distance) P-C4' energy: -113.963 flat angles C4'-P-C4' energy: -131.476 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -108.051 Dist. restrs. and SS energy: 10.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1389.964309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.964309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.490608 (E_RNA) where: Base-Base interactions energy: -924.046 where: short stacking energy: -378.779 Base-Backbone interact. energy: 0.270 local terms energy: -470.714327 where: bonds (distance) C4'-P energy: -98.869 bonds (distance) P-C4' energy: -112.219 flat angles C4'-P-C4' energy: -115.018 flat angles P-C4'-P energy: -60.620 tors. eta vs tors. theta energy: -83.987 Dist. restrs. and SS energy: 4.526 (S_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: 231 Temperature: 1.350000 Total energy: -1247.698479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.698479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.614648 (E_RNA) where: Base-Base interactions energy: -775.152 where: short stacking energy: -316.558 Base-Backbone interact. energy: -1.747 local terms energy: -476.715544 where: bonds (distance) C4'-P energy: -106.296 bonds (distance) P-C4' energy: -104.039 flat angles C4'-P-C4' energy: -114.547 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: 5.916 (S_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: 232 Temperature: 0.900000 Total energy: -2446.609630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.609630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.734389 (E_RNA) where: Base-Base interactions energy: -1695.278 where: short stacking energy: -724.113 Base-Backbone interact. energy: 2.381 local terms energy: -762.837305 where: bonds (distance) C4'-P energy: -132.726 bonds (distance) P-C4' energy: -142.879 flat angles C4'-P-C4' energy: -151.584 flat angles P-C4'-P energy: -106.912 tors. eta vs tors. theta energy: -228.736 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2314.864145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.864145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.031124 (E_RNA) where: Base-Base interactions energy: -1578.810 where: short stacking energy: -683.681 Base-Backbone interact. energy: -2.133 local terms energy: -738.088158 where: bonds (distance) C4'-P energy: -134.228 bonds (distance) P-C4' energy: -123.826 flat angles C4'-P-C4' energy: -163.486 flat angles P-C4'-P energy: -104.244 tors. eta vs tors. theta energy: -212.305 Dist. restrs. and SS energy: 4.167 (S_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: 232 Temperature: 1.000000 Total energy: -2206.035253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.035253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.632349 (E_RNA) where: Base-Base interactions energy: -1487.409 where: short stacking energy: -628.598 Base-Backbone interact. energy: 0.436 local terms energy: -729.660016 where: bonds (distance) C4'-P energy: -142.197 bonds (distance) P-C4' energy: -152.276 flat angles C4'-P-C4' energy: -148.324 flat angles P-C4'-P energy: -98.687 tors. eta vs tors. theta energy: -188.176 Dist. restrs. and SS energy: 10.597 (S_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: 232 Temperature: 1.050000 Total energy: -1979.092803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.092803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.308440 (E_RNA) where: Base-Base interactions energy: -1302.366 where: short stacking energy: -550.401 Base-Backbone interact. energy: -2.184 local terms energy: -676.758619 where: bonds (distance) C4'-P energy: -130.177 bonds (distance) P-C4' energy: -134.315 flat angles C4'-P-C4' energy: -147.744 flat angles P-C4'-P energy: -100.160 tors. eta vs tors. theta energy: -164.364 Dist. restrs. and SS energy: 2.216 (S_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: 232 Temperature: 1.100000 Total energy: -1934.454242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.454242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.262117 (E_RNA) where: Base-Base interactions energy: -1293.735 where: short stacking energy: -556.551 Base-Backbone interact. energy: 2.369 local terms energy: -646.896041 where: bonds (distance) C4'-P energy: -134.500 bonds (distance) P-C4' energy: -122.502 flat angles C4'-P-C4' energy: -139.965 flat angles P-C4'-P energy: -99.902 tors. eta vs tors. theta energy: -150.026 Dist. restrs. and SS energy: 3.808 (S_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: 232 Temperature: 1.150000 Total energy: -1807.011276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.011276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.350733 (E_RNA) where: Base-Base interactions energy: -1219.316 where: short stacking energy: -524.778 Base-Backbone interact. energy: -2.543 local terms energy: -592.492018 where: bonds (distance) C4'-P energy: -116.802 bonds (distance) P-C4' energy: -110.489 flat angles C4'-P-C4' energy: -129.877 flat angles P-C4'-P energy: -87.383 tors. eta vs tors. theta energy: -147.941 Dist. restrs. and SS energy: 7.339 (S_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: 232 Temperature: 1.200000 Total energy: -1564.689432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.689432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.953258 (E_RNA) where: Base-Base interactions energy: -1014.286 where: short stacking energy: -437.683 Base-Backbone interact. energy: 4.171 local terms energy: -561.838258 where: bonds (distance) C4'-P energy: -113.722 bonds (distance) P-C4' energy: -106.264 flat angles C4'-P-C4' energy: -134.116 flat angles P-C4'-P energy: -88.725 tors. eta vs tors. theta energy: -119.011 Dist. restrs. and SS energy: 7.264 (S_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: 232 Temperature: 1.250000 Total energy: -1519.520483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.520483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.824907 (E_RNA) where: Base-Base interactions energy: -982.501 where: short stacking energy: -406.355 Base-Backbone interact. energy: -1.761 local terms energy: -540.563291 where: bonds (distance) C4'-P energy: -125.646 bonds (distance) P-C4' energy: -128.024 flat angles C4'-P-C4' energy: -131.408 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -95.755 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1425.272711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.272711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.949984 (E_RNA) where: Base-Base interactions energy: -938.741 where: short stacking energy: -403.130 Base-Backbone interact. energy: 3.284 local terms energy: -494.492469 where: bonds (distance) C4'-P energy: -76.902 bonds (distance) P-C4' energy: -94.885 flat angles C4'-P-C4' energy: -134.779 flat angles P-C4'-P energy: -91.872 tors. eta vs tors. theta energy: -96.055 Dist. restrs. and SS energy: 4.677 (S_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: 232 Temperature: 1.350000 Total energy: -1282.866334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.866334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.298612 (E_RNA) where: Base-Base interactions energy: -782.800 where: short stacking energy: -336.017 Base-Backbone interact. energy: -3.371 local terms energy: -505.127692 where: bonds (distance) C4'-P energy: -108.529 bonds (distance) P-C4' energy: -118.170 flat angles C4'-P-C4' energy: -106.173 flat angles P-C4'-P energy: -83.181 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: 8.432 (S_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: 233 Temperature: 0.900000 Total energy: -2462.641986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.641986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.725602 (E_RNA) where: Base-Base interactions energy: -1707.513 where: short stacking energy: -702.392 Base-Backbone interact. energy: -2.850 local terms energy: -761.362864 where: bonds (distance) C4'-P energy: -135.065 bonds (distance) P-C4' energy: -141.820 flat angles C4'-P-C4' energy: -161.094 flat angles P-C4'-P energy: -102.453 tors. eta vs tors. theta energy: -220.931 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2319.965156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.965156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.871151 (E_RNA) where: Base-Base interactions energy: -1578.152 where: short stacking energy: -692.478 Base-Backbone interact. energy: -2.361 local terms energy: -743.358185 where: bonds (distance) C4'-P energy: -131.767 bonds (distance) P-C4' energy: -132.692 flat angles C4'-P-C4' energy: -153.874 flat angles P-C4'-P energy: -109.921 tors. eta vs tors. theta energy: -215.104 Dist. restrs. and SS energy: 3.906 (S_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: 233 Temperature: 1.000000 Total energy: -2157.398219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.398219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.950128 (E_RNA) where: Base-Base interactions energy: -1473.476 where: short stacking energy: -635.797 Base-Backbone interact. energy: -2.992 local terms energy: -691.481999 where: bonds (distance) C4'-P energy: -117.521 bonds (distance) P-C4' energy: -124.662 flat angles C4'-P-C4' energy: -156.338 flat angles P-C4'-P energy: -100.353 tors. eta vs tors. theta energy: -192.608 Dist. restrs. and SS energy: 10.552 (S_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: 233 Temperature: 1.050000 Total energy: -2003.601143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.601143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.086136 (E_RNA) where: Base-Base interactions energy: -1356.988 where: short stacking energy: -606.495 Base-Backbone interact. energy: -2.793 local terms energy: -645.305145 where: bonds (distance) C4'-P energy: -116.641 bonds (distance) P-C4' energy: -129.773 flat angles C4'-P-C4' energy: -131.275 flat angles P-C4'-P energy: -92.646 tors. eta vs tors. theta energy: -174.969 Dist. restrs. and SS energy: 1.485 (S_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: 233 Temperature: 1.100000 Total energy: -1961.872562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.872562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.641784 (E_RNA) where: Base-Base interactions energy: -1334.699 where: short stacking energy: -542.105 Base-Backbone interact. energy: 0.179 local terms energy: -632.121426 where: bonds (distance) C4'-P energy: -125.820 bonds (distance) P-C4' energy: -123.779 flat angles C4'-P-C4' energy: -122.957 flat angles P-C4'-P energy: -94.014 tors. eta vs tors. theta energy: -165.552 Dist. restrs. and SS energy: 4.769 (S_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: 233 Temperature: 1.150000 Total energy: -1825.751005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.751005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.461236 (E_RNA) where: Base-Base interactions energy: -1201.668 where: short stacking energy: -506.710 Base-Backbone interact. energy: 3.292 local terms energy: -632.085294 where: bonds (distance) C4'-P energy: -123.366 bonds (distance) P-C4' energy: -147.910 flat angles C4'-P-C4' energy: -121.425 flat angles P-C4'-P energy: -92.194 tors. eta vs tors. theta energy: -147.189 Dist. restrs. and SS energy: 4.710 (S_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: 233 Temperature: 1.200000 Total energy: -1538.396876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.396876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.272468 (E_RNA) where: Base-Base interactions energy: -982.216 where: short stacking energy: -454.020 Base-Backbone interact. energy: -1.025 local terms energy: -564.031689 where: bonds (distance) C4'-P energy: -124.845 bonds (distance) P-C4' energy: -128.691 flat angles C4'-P-C4' energy: -127.638 flat angles P-C4'-P energy: -64.335 tors. eta vs tors. theta energy: -118.522 Dist. restrs. and SS energy: 8.876 (S_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: 233 Temperature: 1.250000 Total energy: -1517.762336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.762336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.273407 (E_RNA) where: Base-Base interactions energy: -1001.669 where: short stacking energy: -430.648 Base-Backbone interact. energy: -2.003 local terms energy: -516.601653 where: bonds (distance) C4'-P energy: -101.964 bonds (distance) P-C4' energy: -111.887 flat angles C4'-P-C4' energy: -116.627 flat angles P-C4'-P energy: -78.252 tors. eta vs tors. theta energy: -107.872 Dist. restrs. and SS energy: 2.511 (S_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: -1376.802645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.802645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.360946 (E_RNA) where: Base-Base interactions energy: -913.634 where: short stacking energy: -386.538 Base-Backbone interact. energy: -0.206 local terms energy: -465.520418 where: bonds (distance) C4'-P energy: -105.743 bonds (distance) P-C4' energy: -103.680 flat angles C4'-P-C4' energy: -110.570 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -81.367 Dist. restrs. and SS energy: 2.558 (S_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: 233 Temperature: 1.350000 Total energy: -1296.255960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.255960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.289630 (E_RNA) where: Base-Base interactions energy: -860.139 where: short stacking energy: -345.395 Base-Backbone interact. energy: -4.578 local terms energy: -438.573148 where: bonds (distance) C4'-P energy: -94.020 bonds (distance) P-C4' energy: -105.643 flat angles C4'-P-C4' energy: -101.135 flat angles P-C4'-P energy: -74.562 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 7.034 (S_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: 234 Temperature: 0.900000 Total energy: -2442.539483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.539483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.883145 (E_RNA) where: Base-Base interactions energy: -1693.774 where: short stacking energy: -721.741 Base-Backbone interact. energy: 0.405 local terms energy: -758.513710 where: bonds (distance) C4'-P energy: -137.409 bonds (distance) P-C4' energy: -148.584 flat angles C4'-P-C4' energy: -160.203 flat angles P-C4'-P energy: -100.048 tors. eta vs tors. theta energy: -212.269 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2297.943437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.943437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.252100 (E_RNA) where: Base-Base interactions energy: -1561.708 where: short stacking energy: -690.853 Base-Backbone interact. energy: -3.933 local terms energy: -737.611142 where: bonds (distance) C4'-P energy: -136.543 bonds (distance) P-C4' energy: -134.525 flat angles C4'-P-C4' energy: -149.355 flat angles P-C4'-P energy: -102.596 tors. eta vs tors. theta energy: -214.593 Dist. restrs. and SS energy: 5.309 (S_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: 234 Temperature: 1.000000 Total energy: -2137.891067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.891067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.954708 (E_RNA) where: Base-Base interactions energy: -1494.748 where: short stacking energy: -649.693 Base-Backbone interact. energy: -1.966 local terms energy: -649.240194 where: bonds (distance) C4'-P energy: -118.370 bonds (distance) P-C4' energy: -127.340 flat angles C4'-P-C4' energy: -142.475 flat angles P-C4'-P energy: -77.021 tors. eta vs tors. theta energy: -184.034 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2003.559960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.559960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.921040 (E_RNA) where: Base-Base interactions energy: -1348.726 where: short stacking energy: -567.519 Base-Backbone interact. energy: -3.130 local terms energy: -653.065082 where: bonds (distance) C4'-P energy: -119.589 bonds (distance) P-C4' energy: -135.129 flat angles C4'-P-C4' energy: -131.619 flat angles P-C4'-P energy: -106.274 tors. eta vs tors. theta energy: -160.454 Dist. restrs. and SS energy: 1.361 (S_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: 234 Temperature: 1.100000 Total energy: -1957.650835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.650835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.040443 (E_RNA) where: Base-Base interactions energy: -1307.399 where: short stacking energy: -569.434 Base-Backbone interact. energy: -1.274 local terms energy: -651.366997 where: bonds (distance) C4'-P energy: -108.981 bonds (distance) P-C4' energy: -119.462 flat angles C4'-P-C4' energy: -153.266 flat angles P-C4'-P energy: -90.183 tors. eta vs tors. theta energy: -179.474 Dist. restrs. and SS energy: 2.390 (S_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: 234 Temperature: 1.150000 Total energy: -1789.487290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.487290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.646115 (E_RNA) where: Base-Base interactions energy: -1212.930 where: short stacking energy: -526.804 Base-Backbone interact. energy: -2.815 local terms energy: -580.901556 where: bonds (distance) C4'-P energy: -95.391 bonds (distance) P-C4' energy: -111.713 flat angles C4'-P-C4' energy: -141.314 flat angles P-C4'-P energy: -76.823 tors. eta vs tors. theta energy: -155.661 Dist. restrs. and SS energy: 7.159 (S_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: 234 Temperature: 1.200000 Total energy: -1582.092235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.092235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.730737 (E_RNA) where: Base-Base interactions energy: -1020.244 where: short stacking energy: -458.803 Base-Backbone interact. energy: -4.989 local terms energy: -562.498301 where: bonds (distance) C4'-P energy: -119.227 bonds (distance) P-C4' energy: -102.455 flat angles C4'-P-C4' energy: -124.612 flat angles P-C4'-P energy: -88.755 tors. eta vs tors. theta energy: -127.451 Dist. restrs. and SS energy: 5.639 (S_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: 234 Temperature: 1.250000 Total energy: -1459.282597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.282597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.253036 (E_RNA) where: Base-Base interactions energy: -941.510 where: short stacking energy: -416.924 Base-Backbone interact. energy: -3.444 local terms energy: -520.298912 where: bonds (distance) C4'-P energy: -110.979 bonds (distance) P-C4' energy: -121.918 flat angles C4'-P-C4' energy: -113.893 flat angles P-C4'-P energy: -79.008 tors. eta vs tors. theta energy: -94.501 Dist. restrs. and SS energy: 5.970 (S_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: 234 Temperature: 1.300000 Total energy: -1357.013266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.013266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.470174 (E_RNA) where: Base-Base interactions energy: -889.783 where: short stacking energy: -363.402 Base-Backbone interact. energy: 4.523 local terms energy: -477.210062 where: bonds (distance) C4'-P energy: -109.847 bonds (distance) P-C4' energy: -104.264 flat angles C4'-P-C4' energy: -120.335 flat angles P-C4'-P energy: -64.080 tors. eta vs tors. theta energy: -78.685 Dist. restrs. and SS energy: 5.457 (S_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: 234 Temperature: 1.350000 Total energy: -1251.973665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.973665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.763999 (E_RNA) where: Base-Base interactions energy: -831.154 where: short stacking energy: -336.357 Base-Backbone interact. energy: 1.019 local terms energy: -441.629406 where: bonds (distance) C4'-P energy: -108.570 bonds (distance) P-C4' energy: -112.634 flat angles C4'-P-C4' energy: -121.480 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 19.790 (S_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: 235 Temperature: 0.900000 Total energy: -2451.832813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.832813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.165220 (E_RNA) where: Base-Base interactions energy: -1686.818 where: short stacking energy: -706.229 Base-Backbone interact. energy: -2.164 local terms energy: -772.183098 where: bonds (distance) C4'-P energy: -130.205 bonds (distance) P-C4' energy: -137.626 flat angles C4'-P-C4' energy: -165.243 flat angles P-C4'-P energy: -115.362 tors. eta vs tors. theta energy: -223.746 Dist. restrs. and SS energy: 9.332 (S_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: 235 Temperature: 0.950000 Total energy: -2263.093458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.093458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.923092 (E_RNA) where: Base-Base interactions energy: -1542.602 where: short stacking energy: -687.136 Base-Backbone interact. energy: 1.571 local terms energy: -725.891192 where: bonds (distance) C4'-P energy: -123.936 bonds (distance) P-C4' energy: -129.360 flat angles C4'-P-C4' energy: -158.601 flat angles P-C4'-P energy: -106.179 tors. eta vs tors. theta energy: -207.815 Dist. restrs. and SS energy: 3.830 (S_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: 235 Temperature: 1.000000 Total energy: -2176.159689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.159689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.010557 (E_RNA) where: Base-Base interactions energy: -1488.078 where: short stacking energy: -646.225 Base-Backbone interact. energy: -4.450 local terms energy: -692.482032 where: bonds (distance) C4'-P energy: -121.505 bonds (distance) P-C4' energy: -135.803 flat angles C4'-P-C4' energy: -150.082 flat angles P-C4'-P energy: -102.590 tors. eta vs tors. theta energy: -182.502 Dist. restrs. and SS energy: 8.851 (S_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: 235 Temperature: 1.050000 Total energy: -2025.944894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.944894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.115747 (E_RNA) where: Base-Base interactions energy: -1356.013 where: short stacking energy: -599.795 Base-Backbone interact. energy: -2.442 local terms energy: -671.660701 where: bonds (distance) C4'-P energy: -125.332 bonds (distance) P-C4' energy: -135.890 flat angles C4'-P-C4' energy: -138.888 flat angles P-C4'-P energy: -85.662 tors. eta vs tors. theta energy: -185.889 Dist. restrs. and SS energy: 4.171 (S_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: 235 Temperature: 1.100000 Total energy: -1965.634433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.634433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.854672 (E_RNA) where: Base-Base interactions energy: -1319.120 where: short stacking energy: -572.037 Base-Backbone interact. energy: -5.342 local terms energy: -643.392668 where: bonds (distance) C4'-P energy: -123.831 bonds (distance) P-C4' energy: -129.751 flat angles C4'-P-C4' energy: -129.342 flat angles P-C4'-P energy: -89.908 tors. eta vs tors. theta energy: -170.560 Dist. restrs. and SS energy: 2.220 (S_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: 235 Temperature: 1.150000 Total energy: -1811.382344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.382344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.028026 (E_RNA) where: Base-Base interactions energy: -1225.319 where: short stacking energy: -513.543 Base-Backbone interact. energy: 1.873 local terms energy: -592.582206 where: bonds (distance) C4'-P energy: -113.815 bonds (distance) P-C4' energy: -119.005 flat angles C4'-P-C4' energy: -133.060 flat angles P-C4'-P energy: -80.758 tors. eta vs tors. theta energy: -145.945 Dist. restrs. and SS energy: 4.646 (S_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: 235 Temperature: 1.200000 Total energy: -1575.602608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.602608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.263403 (E_RNA) where: Base-Base interactions energy: -1011.984 where: short stacking energy: -454.510 Base-Backbone interact. energy: -3.061 local terms energy: -566.218116 where: bonds (distance) C4'-P energy: -122.241 bonds (distance) P-C4' energy: -112.675 flat angles C4'-P-C4' energy: -124.474 flat angles P-C4'-P energy: -85.908 tors. eta vs tors. theta energy: -120.921 Dist. restrs. and SS energy: 5.661 (S_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: 235 Temperature: 1.250000 Total energy: -1430.996959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.996959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.098012 (E_RNA) where: Base-Base interactions energy: -955.441 where: short stacking energy: -402.522 Base-Backbone interact. energy: -0.189 local terms energy: -481.467553 where: bonds (distance) C4'-P energy: -98.000 bonds (distance) P-C4' energy: -105.148 flat angles C4'-P-C4' energy: -110.247 flat angles P-C4'-P energy: -73.056 tors. eta vs tors. theta energy: -95.017 Dist. restrs. and SS energy: 6.101 (S_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: -1373.428945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.428945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.839821 (E_RNA) where: Base-Base interactions energy: -902.435 where: short stacking energy: -371.357 Base-Backbone interact. energy: 1.723 local terms energy: -477.127672 where: bonds (distance) C4'-P energy: -80.985 bonds (distance) P-C4' energy: -114.508 flat angles C4'-P-C4' energy: -135.081 flat angles P-C4'-P energy: -67.739 tors. eta vs tors. theta energy: -78.815 Dist. restrs. and SS energy: 4.411 (S_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: 235 Temperature: 1.350000 Total energy: -1373.653838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.653838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.673340 (E_RNA) where: Base-Base interactions energy: -912.126 where: short stacking energy: -373.487 Base-Backbone interact. energy: -0.866 local terms energy: -470.682223 where: bonds (distance) C4'-P energy: -97.302 bonds (distance) P-C4' energy: -100.861 flat angles C4'-P-C4' energy: -115.905 flat angles P-C4'-P energy: -72.126 tors. eta vs tors. theta energy: -84.489 Dist. restrs. and SS energy: 10.020 (S_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: 236 Temperature: 0.900000 Total energy: -2449.264972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.264972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.873301 (E_RNA) where: Base-Base interactions energy: -1698.932 where: short stacking energy: -720.703 Base-Backbone interact. energy: 2.626 local terms energy: -761.567491 where: bonds (distance) C4'-P energy: -121.185 bonds (distance) P-C4' energy: -136.187 flat angles C4'-P-C4' energy: -165.300 flat angles P-C4'-P energy: -114.604 tors. eta vs tors. theta energy: -224.292 Dist. restrs. and SS energy: 8.608 (S_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: 236 Temperature: 0.950000 Total energy: -2280.481093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.481093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.067146 (E_RNA) where: Base-Base interactions energy: -1531.152 where: short stacking energy: -637.016 Base-Backbone interact. energy: 0.275 local terms energy: -753.190044 where: bonds (distance) C4'-P energy: -151.985 bonds (distance) P-C4' energy: -138.973 flat angles C4'-P-C4' energy: -159.421 flat angles P-C4'-P energy: -110.220 tors. eta vs tors. theta energy: -192.591 Dist. restrs. and SS energy: 3.586 (S_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: 236 Temperature: 1.000000 Total energy: -2149.212294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.212294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.527859 (E_RNA) where: Base-Base interactions energy: -1430.458 where: short stacking energy: -613.240 Base-Backbone interact. energy: -1.173 local terms energy: -723.896992 where: bonds (distance) C4'-P energy: -138.702 bonds (distance) P-C4' energy: -134.833 flat angles C4'-P-C4' energy: -156.085 flat angles P-C4'-P energy: -105.141 tors. eta vs tors. theta energy: -189.136 Dist. restrs. and SS energy: 6.316 (S_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: 236 Temperature: 1.050000 Total energy: -2047.282024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.282024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.406502 (E_RNA) where: Base-Base interactions energy: -1371.289 where: short stacking energy: -583.798 Base-Backbone interact. energy: -3.877 local terms energy: -676.240328 where: bonds (distance) C4'-P energy: -112.250 bonds (distance) P-C4' energy: -138.460 flat angles C4'-P-C4' energy: -155.228 flat angles P-C4'-P energy: -104.998 tors. eta vs tors. theta energy: -165.305 Dist. restrs. and SS energy: 4.124 (S_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: 236 Temperature: 1.100000 Total energy: -1934.042533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.042533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.286268 (E_RNA) where: Base-Base interactions energy: -1287.031 where: short stacking energy: -506.112 Base-Backbone interact. energy: -3.711 local terms energy: -644.544035 where: bonds (distance) C4'-P energy: -136.254 bonds (distance) P-C4' energy: -144.702 flat angles C4'-P-C4' energy: -136.753 flat angles P-C4'-P energy: -85.627 tors. eta vs tors. theta energy: -141.208 Dist. restrs. and SS energy: 1.244 (S_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: 236 Temperature: 1.150000 Total energy: -1803.781183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.781183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.777554 (E_RNA) where: Base-Base interactions energy: -1221.727 where: short stacking energy: -511.146 Base-Backbone interact. energy: -0.316 local terms energy: -586.734408 where: bonds (distance) C4'-P energy: -102.761 bonds (distance) P-C4' energy: -126.915 flat angles C4'-P-C4' energy: -121.187 flat angles P-C4'-P energy: -92.815 tors. eta vs tors. theta energy: -143.057 Dist. restrs. and SS energy: 4.996 (S_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: 236 Temperature: 1.200000 Total energy: -1542.232710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.232710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.217696 (E_RNA) where: Base-Base interactions energy: -993.628 where: short stacking energy: -456.871 Base-Backbone interact. energy: -1.152 local terms energy: -550.437035 where: bonds (distance) C4'-P energy: -119.997 bonds (distance) P-C4' energy: -119.362 flat angles C4'-P-C4' energy: -114.840 flat angles P-C4'-P energy: -80.252 tors. eta vs tors. theta energy: -115.986 Dist. restrs. and SS energy: 2.985 (S_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: 236 Temperature: 1.250000 Total energy: -1417.442909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.442909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.560190 (E_RNA) where: Base-Base interactions energy: -935.935 where: short stacking energy: -388.696 Base-Backbone interact. energy: 0.195 local terms energy: -495.820628 where: bonds (distance) C4'-P energy: -113.938 bonds (distance) P-C4' energy: -118.488 flat angles C4'-P-C4' energy: -105.835 flat angles P-C4'-P energy: -60.816 tors. eta vs tors. theta energy: -96.744 Dist. restrs. and SS energy: 14.117 (S_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: 236 Temperature: 1.300000 Total energy: -1364.408822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.408822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.731323 (E_RNA) where: Base-Base interactions energy: -885.830 where: short stacking energy: -379.357 Base-Backbone interact. energy: 0.686 local terms energy: -488.587697 where: bonds (distance) C4'-P energy: -81.220 bonds (distance) P-C4' energy: -129.830 flat angles C4'-P-C4' energy: -108.994 flat angles P-C4'-P energy: -83.871 tors. eta vs tors. theta energy: -84.673 Dist. restrs. and SS energy: 9.323 (S_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: 236 Temperature: 1.350000 Total energy: -1353.347161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.347161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.014331 (E_RNA) where: Base-Base interactions energy: -877.782 where: short stacking energy: -369.797 Base-Backbone interact. energy: -1.420 local terms energy: -479.813227 where: bonds (distance) C4'-P energy: -114.870 bonds (distance) P-C4' energy: -113.375 flat angles C4'-P-C4' energy: -115.107 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: 5.667 (S_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: 237 Temperature: 0.900000 Total energy: -2461.184534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.184534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.025102 (E_RNA) where: Base-Base interactions energy: -1711.360 where: short stacking energy: -711.155 Base-Backbone interact. energy: -2.745 local terms energy: -754.920145 where: bonds (distance) C4'-P energy: -143.398 bonds (distance) P-C4' energy: -132.961 flat angles C4'-P-C4' energy: -146.486 flat angles P-C4'-P energy: -116.152 tors. eta vs tors. theta energy: -215.924 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2312.739250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.739250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.529247 (E_RNA) where: Base-Base interactions energy: -1560.688 where: short stacking energy: -665.401 Base-Backbone interact. energy: -5.515 local terms energy: -751.326164 where: bonds (distance) C4'-P energy: -152.600 bonds (distance) P-C4' energy: -139.344 flat angles C4'-P-C4' energy: -154.936 flat angles P-C4'-P energy: -102.749 tors. eta vs tors. theta energy: -201.698 Dist. restrs. and SS energy: 4.790 (S_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: 237 Temperature: 1.000000 Total energy: -2179.046892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.046892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.962871 (E_RNA) where: Base-Base interactions energy: -1475.061 where: short stacking energy: -611.114 Base-Backbone interact. energy: -0.845 local terms energy: -708.056490 where: bonds (distance) C4'-P energy: -131.635 bonds (distance) P-C4' energy: -138.331 flat angles C4'-P-C4' energy: -156.646 flat angles P-C4'-P energy: -93.287 tors. eta vs tors. theta energy: -188.157 Dist. restrs. and SS energy: 4.916 (S_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: 237 Temperature: 1.050000 Total energy: -2012.830186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.830186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.080767 (E_RNA) where: Base-Base interactions energy: -1309.422 where: short stacking energy: -579.577 Base-Backbone interact. energy: -2.567 local terms energy: -708.090983 where: bonds (distance) C4'-P energy: -132.997 bonds (distance) P-C4' energy: -147.984 flat angles C4'-P-C4' energy: -140.173 flat angles P-C4'-P energy: -101.656 tors. eta vs tors. theta energy: -185.280 Dist. restrs. and SS energy: 7.251 (S_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: 237 Temperature: 1.100000 Total energy: -1955.589612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.589612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.441895 (E_RNA) where: Base-Base interactions energy: -1331.187 where: short stacking energy: -592.079 Base-Backbone interact. energy: 4.168 local terms energy: -630.422753 where: bonds (distance) C4'-P energy: -122.444 bonds (distance) P-C4' energy: -105.847 flat angles C4'-P-C4' energy: -143.316 flat angles P-C4'-P energy: -80.403 tors. eta vs tors. theta energy: -178.413 Dist. restrs. and SS energy: 1.852 (S_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: 237 Temperature: 1.150000 Total energy: -1780.130716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.130716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.377894 (E_RNA) where: Base-Base interactions energy: -1189.866 where: short stacking energy: -502.917 Base-Backbone interact. energy: -1.441 local terms energy: -593.071324 where: bonds (distance) C4'-P energy: -125.465 bonds (distance) P-C4' energy: -132.945 flat angles C4'-P-C4' energy: -135.419 flat angles P-C4'-P energy: -64.800 tors. eta vs tors. theta energy: -134.442 Dist. restrs. and SS energy: 4.247 (S_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: 237 Temperature: 1.200000 Total energy: -1559.564784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.564784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.952713 (E_RNA) where: Base-Base interactions energy: -986.188 where: short stacking energy: -441.435 Base-Backbone interact. energy: 1.970 local terms energy: -579.734718 where: bonds (distance) C4'-P energy: -130.547 bonds (distance) P-C4' energy: -129.920 flat angles C4'-P-C4' energy: -113.257 flat angles P-C4'-P energy: -87.749 tors. eta vs tors. theta energy: -118.262 Dist. restrs. and SS energy: 4.388 (S_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: 237 Temperature: 1.250000 Total energy: -1436.586536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.586536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.667458 (E_RNA) where: Base-Base interactions energy: -943.162 where: short stacking energy: -411.691 Base-Backbone interact. energy: -3.762 local terms energy: -492.743302 where: bonds (distance) C4'-P energy: -110.473 bonds (distance) P-C4' energy: -114.479 flat angles C4'-P-C4' energy: -122.368 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: 3.081 (S_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: 237 Temperature: 1.300000 Total energy: -1418.302107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.302107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.348481 (E_RNA) where: Base-Base interactions energy: -927.463 where: short stacking energy: -394.260 Base-Backbone interact. energy: -1.518 local terms energy: -498.367784 where: bonds (distance) C4'-P energy: -109.973 bonds (distance) P-C4' energy: -115.881 flat angles C4'-P-C4' energy: -110.968 flat angles P-C4'-P energy: -68.025 tors. eta vs tors. theta energy: -93.521 Dist. restrs. and SS energy: 9.046 (S_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: 237 Temperature: 1.350000 Total energy: -1287.626836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.626836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.460060 (E_RNA) where: Base-Base interactions energy: -863.744 where: short stacking energy: -352.380 Base-Backbone interact. energy: -2.278 local terms energy: -430.437446 where: bonds (distance) C4'-P energy: -113.652 bonds (distance) P-C4' energy: -89.694 flat angles C4'-P-C4' energy: -106.887 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: 8.833 (S_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: 238 Temperature: 0.900000 Total energy: -2475.011005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.011005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.843930 (E_RNA) where: Base-Base interactions energy: -1701.801 where: short stacking energy: -706.755 Base-Backbone interact. energy: -1.583 local terms energy: -780.459924 where: bonds (distance) C4'-P energy: -156.550 bonds (distance) P-C4' energy: -150.439 flat angles C4'-P-C4' energy: -160.445 flat angles P-C4'-P energy: -101.484 tors. eta vs tors. theta energy: -211.542 Dist. restrs. and SS energy: 8.833 (S_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: 238 Temperature: 0.950000 Total energy: -2306.235296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.235296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.712986 (E_RNA) where: Base-Base interactions energy: -1590.168 where: short stacking energy: -685.673 Base-Backbone interact. energy: 1.234 local terms energy: -721.778912 where: bonds (distance) C4'-P energy: -136.559 bonds (distance) P-C4' energy: -135.563 flat angles C4'-P-C4' energy: -142.980 flat angles P-C4'-P energy: -93.435 tors. eta vs tors. theta energy: -213.242 Dist. restrs. and SS energy: 4.478 (S_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: 238 Temperature: 1.000000 Total energy: -2153.884543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.884543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.136271 (E_RNA) where: Base-Base interactions energy: -1486.838 where: short stacking energy: -618.514 Base-Backbone interact. energy: -1.691 local terms energy: -669.607351 where: bonds (distance) C4'-P energy: -126.904 bonds (distance) P-C4' energy: -138.477 flat angles C4'-P-C4' energy: -129.827 flat angles P-C4'-P energy: -91.386 tors. eta vs tors. theta energy: -183.013 Dist. restrs. and SS energy: 4.252 (S_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: 238 Temperature: 1.050000 Total energy: -2058.884276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.884276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.319601 (E_RNA) where: Base-Base interactions energy: -1408.268 where: short stacking energy: -590.465 Base-Backbone interact. energy: -5.360 local terms energy: -651.691551 where: bonds (distance) C4'-P energy: -119.264 bonds (distance) P-C4' energy: -124.795 flat angles C4'-P-C4' energy: -157.482 flat angles P-C4'-P energy: -89.299 tors. eta vs tors. theta energy: -160.853 Dist. restrs. and SS energy: 6.435 (S_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: 238 Temperature: 1.100000 Total energy: -1983.393666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.393666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.392461 (E_RNA) where: Base-Base interactions energy: -1366.217 where: short stacking energy: -585.052 Base-Backbone interact. energy: -3.250 local terms energy: -616.925866 where: bonds (distance) C4'-P energy: -114.288 bonds (distance) P-C4' energy: -120.281 flat angles C4'-P-C4' energy: -133.060 flat angles P-C4'-P energy: -74.347 tors. eta vs tors. theta energy: -174.950 Dist. restrs. and SS energy: 2.999 (S_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: 238 Temperature: 1.150000 Total energy: -1725.830376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.830376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.440076 (E_RNA) where: Base-Base interactions energy: -1158.926 where: short stacking energy: -490.521 Base-Backbone interact. energy: -0.243 local terms energy: -570.270941 where: bonds (distance) C4'-P energy: -120.436 bonds (distance) P-C4' energy: -121.529 flat angles C4'-P-C4' energy: -134.372 flat angles P-C4'-P energy: -68.430 tors. eta vs tors. theta energy: -125.505 Dist. restrs. and SS energy: 3.610 (S_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: 238 Temperature: 1.200000 Total energy: -1547.829129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.829129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.360099 (E_RNA) where: Base-Base interactions energy: -972.625 where: short stacking energy: -429.534 Base-Backbone interact. energy: -0.321 local terms energy: -579.413425 where: bonds (distance) C4'-P energy: -107.236 bonds (distance) P-C4' energy: -125.842 flat angles C4'-P-C4' energy: -138.412 flat angles P-C4'-P energy: -88.341 tors. eta vs tors. theta energy: -119.583 Dist. restrs. and SS energy: 4.531 (S_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: 238 Temperature: 1.250000 Total energy: -1449.090299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.090299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.894078 (E_RNA) where: Base-Base interactions energy: -947.851 where: short stacking energy: -387.348 Base-Backbone interact. energy: 7.480 local terms energy: -516.522661 where: bonds (distance) C4'-P energy: -102.288 bonds (distance) P-C4' energy: -121.927 flat angles C4'-P-C4' energy: -105.813 flat angles P-C4'-P energy: -91.463 tors. eta vs tors. theta energy: -95.030 Dist. restrs. and SS energy: 7.804 (S_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: 238 Temperature: 1.300000 Total energy: -1398.518458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.518458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.776671 (E_RNA) where: Base-Base interactions energy: -936.250 where: short stacking energy: -390.336 Base-Backbone interact. energy: -4.761 local terms energy: -467.765496 where: bonds (distance) C4'-P energy: -97.953 bonds (distance) P-C4' energy: -107.084 flat angles C4'-P-C4' energy: -116.068 flat angles P-C4'-P energy: -61.629 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: 10.258 (S_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: 238 Temperature: 1.350000 Total energy: -1270.273244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.273244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.235007 (E_RNA) where: Base-Base interactions energy: -772.475 where: short stacking energy: -339.221 Base-Backbone interact. energy: -4.000 local terms energy: -502.759578 where: bonds (distance) C4'-P energy: -116.315 bonds (distance) P-C4' energy: -127.343 flat angles C4'-P-C4' energy: -115.219 flat angles P-C4'-P energy: -75.853 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: 8.962 (S_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: 239 Temperature: 0.900000 Total energy: -2488.437833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.437833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.256999 (E_RNA) where: Base-Base interactions energy: -1716.095 where: short stacking energy: -713.650 Base-Backbone interact. energy: 1.336 local terms energy: -782.497790 where: bonds (distance) C4'-P energy: -151.793 bonds (distance) P-C4' energy: -140.938 flat angles C4'-P-C4' energy: -160.429 flat angles P-C4'-P energy: -107.741 tors. eta vs tors. theta energy: -221.596 Dist. restrs. and SS energy: 8.819 (S_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: 239 Temperature: 0.950000 Total energy: -2310.489802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.489802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.617512 (E_RNA) where: Base-Base interactions energy: -1545.419 where: short stacking energy: -657.009 Base-Backbone interact. energy: -8.173 local terms energy: -761.026291 where: bonds (distance) C4'-P energy: -135.534 bonds (distance) P-C4' energy: -143.074 flat angles C4'-P-C4' energy: -166.895 flat angles P-C4'-P energy: -103.691 tors. eta vs tors. theta energy: -211.833 Dist. restrs. and SS energy: 4.128 (S_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: 239 Temperature: 1.000000 Total energy: -2159.844421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.844421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.887246 (E_RNA) where: Base-Base interactions energy: -1467.028 where: short stacking energy: -645.730 Base-Backbone interact. energy: -3.310 local terms energy: -695.548886 where: bonds (distance) C4'-P energy: -126.925 bonds (distance) P-C4' energy: -127.877 flat angles C4'-P-C4' energy: -154.536 flat angles P-C4'-P energy: -97.284 tors. eta vs tors. theta energy: -188.927 Dist. restrs. and SS energy: 6.043 (S_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: 239 Temperature: 1.050000 Total energy: -2047.531093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.531093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.761110 (E_RNA) where: Base-Base interactions energy: -1370.036 where: short stacking energy: -575.543 Base-Backbone interact. energy: -5.031 local terms energy: -678.694358 where: bonds (distance) C4'-P energy: -121.155 bonds (distance) P-C4' energy: -134.748 flat angles C4'-P-C4' energy: -141.904 flat angles P-C4'-P energy: -102.805 tors. eta vs tors. theta energy: -178.082 Dist. restrs. and SS energy: 6.230 (S_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: 239 Temperature: 1.100000 Total energy: -1950.260640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.260640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.080238 (E_RNA) where: Base-Base interactions energy: -1313.583 where: short stacking energy: -599.525 Base-Backbone interact. energy: 1.782 local terms energy: -641.278941 where: bonds (distance) C4'-P energy: -127.121 bonds (distance) P-C4' energy: -134.576 flat angles C4'-P-C4' energy: -124.573 flat angles P-C4'-P energy: -84.333 tors. eta vs tors. theta energy: -170.676 Dist. restrs. and SS energy: 2.820 (S_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: 239 Temperature: 1.150000 Total energy: -1727.404203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.404203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.492672 (E_RNA) where: Base-Base interactions energy: -1119.271 where: short stacking energy: -500.272 Base-Backbone interact. energy: -3.060 local terms energy: -610.162000 where: bonds (distance) C4'-P energy: -131.659 bonds (distance) P-C4' energy: -136.878 flat angles C4'-P-C4' energy: -140.997 flat angles P-C4'-P energy: -84.783 tors. eta vs tors. theta energy: -115.845 Dist. restrs. and SS energy: 5.088 (S_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: 239 Temperature: 1.200000 Total energy: -1556.897305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.897305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.154247 (E_RNA) where: Base-Base interactions energy: -1012.464 where: short stacking energy: -447.449 Base-Backbone interact. energy: 0.396 local terms energy: -554.086043 where: bonds (distance) C4'-P energy: -122.424 bonds (distance) P-C4' energy: -120.999 flat angles C4'-P-C4' energy: -109.724 flat angles P-C4'-P energy: -82.765 tors. eta vs tors. theta energy: -118.174 Dist. restrs. and SS energy: 9.257 (S_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: 239 Temperature: 1.250000 Total energy: -1489.741484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.741484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.669292 (E_RNA) where: Base-Base interactions energy: -977.448 where: short stacking energy: -401.788 Base-Backbone interact. energy: 0.136 local terms energy: -514.357383 where: bonds (distance) C4'-P energy: -106.483 bonds (distance) P-C4' energy: -122.921 flat angles C4'-P-C4' energy: -120.295 flat angles P-C4'-P energy: -77.447 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: 1.928 (S_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: 239 Temperature: 1.300000 Total energy: -1451.363462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.363462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.907410 (E_RNA) where: Base-Base interactions energy: -967.740 where: short stacking energy: -412.154 Base-Backbone interact. energy: 6.786 local terms energy: -496.953141 where: bonds (distance) C4'-P energy: -99.086 bonds (distance) P-C4' energy: -115.699 flat angles C4'-P-C4' energy: -122.513 flat angles P-C4'-P energy: -70.374 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: 6.544 (S_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: 239 Temperature: 1.350000 Total energy: -1261.208554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.208554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.873282 (E_RNA) where: Base-Base interactions energy: -835.116 where: short stacking energy: -347.309 Base-Backbone interact. energy: 0.493 local terms energy: -429.249744 where: bonds (distance) C4'-P energy: -93.970 bonds (distance) P-C4' energy: -131.274 flat angles C4'-P-C4' energy: -108.650 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 2.665 (S_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: 240 Temperature: 0.900000 Total energy: -2486.786233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.786233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.236430 (E_RNA) where: Base-Base interactions energy: -1720.910 where: short stacking energy: -734.439 Base-Backbone interact. energy: -3.162 local terms energy: -771.164610 where: bonds (distance) C4'-P energy: -134.669 bonds (distance) P-C4' energy: -138.526 flat angles C4'-P-C4' energy: -154.640 flat angles P-C4'-P energy: -112.535 tors. eta vs tors. theta energy: -230.794 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2341.440957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.440957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.857840 (E_RNA) where: Base-Base interactions energy: -1590.126 where: short stacking energy: -700.743 Base-Backbone interact. energy: -4.466 local terms energy: -751.266507 where: bonds (distance) C4'-P energy: -127.595 bonds (distance) P-C4' energy: -142.207 flat angles C4'-P-C4' energy: -158.521 flat angles P-C4'-P energy: -95.692 tors. eta vs tors. theta energy: -227.252 Dist. restrs. and SS energy: 4.417 (S_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: 240 Temperature: 1.000000 Total energy: -2162.501277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.501277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.359055 (E_RNA) where: Base-Base interactions energy: -1460.172 where: short stacking energy: -623.633 Base-Backbone interact. energy: -4.231 local terms energy: -706.956767 where: bonds (distance) C4'-P energy: -138.821 bonds (distance) P-C4' energy: -134.611 flat angles C4'-P-C4' energy: -144.780 flat angles P-C4'-P energy: -102.235 tors. eta vs tors. theta energy: -186.510 Dist. restrs. and SS energy: 8.858 (S_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: 240 Temperature: 1.050000 Total energy: -2042.086133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.086133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.406018 (E_RNA) where: Base-Base interactions energy: -1389.472 where: short stacking energy: -614.489 Base-Backbone interact. energy: -0.113 local terms energy: -658.821010 where: bonds (distance) C4'-P energy: -124.690 bonds (distance) P-C4' energy: -119.607 flat angles C4'-P-C4' energy: -138.192 flat angles P-C4'-P energy: -98.220 tors. eta vs tors. theta energy: -178.112 Dist. restrs. and SS energy: 6.320 (S_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: 240 Temperature: 1.100000 Total energy: -1994.294817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.294817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.447811 (E_RNA) where: Base-Base interactions energy: -1333.401 where: short stacking energy: -567.876 Base-Backbone interact. energy: 1.602 local terms energy: -666.648903 where: bonds (distance) C4'-P energy: -125.924 bonds (distance) P-C4' energy: -117.556 flat angles C4'-P-C4' energy: -148.718 flat angles P-C4'-P energy: -104.637 tors. eta vs tors. theta energy: -169.814 Dist. restrs. and SS energy: 4.153 (S_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: 240 Temperature: 1.150000 Total energy: -1792.286401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.286401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.028012 (E_RNA) where: Base-Base interactions energy: -1195.796 where: short stacking energy: -516.784 Base-Backbone interact. energy: 4.252 local terms energy: -604.484040 where: bonds (distance) C4'-P energy: -121.583 bonds (distance) P-C4' energy: -124.398 flat angles C4'-P-C4' energy: -129.384 flat angles P-C4'-P energy: -93.363 tors. eta vs tors. theta energy: -135.757 Dist. restrs. and SS energy: 3.742 (S_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: 240 Temperature: 1.200000 Total energy: -1553.685808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.685808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.491276 (E_RNA) where: Base-Base interactions energy: -1010.719 where: short stacking energy: -443.226 Base-Backbone interact. energy: 0.338 local terms energy: -550.111153 where: bonds (distance) C4'-P energy: -108.193 bonds (distance) P-C4' energy: -114.817 flat angles C4'-P-C4' energy: -124.334 flat angles P-C4'-P energy: -79.929 tors. eta vs tors. theta energy: -122.839 Dist. restrs. and SS energy: 6.805 (S_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: 240 Temperature: 1.250000 Total energy: -1463.475766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.475766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.163142 (E_RNA) where: Base-Base interactions energy: -1000.614 where: short stacking energy: -402.461 Base-Backbone interact. energy: -0.348 local terms energy: -465.201087 where: bonds (distance) C4'-P energy: -107.127 bonds (distance) P-C4' energy: -102.616 flat angles C4'-P-C4' energy: -111.660 flat angles P-C4'-P energy: -75.806 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1435.624566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.624566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.062285 (E_RNA) where: Base-Base interactions energy: -950.736 where: short stacking energy: -397.031 Base-Backbone interact. energy: 2.520 local terms energy: -489.846677 where: bonds (distance) C4'-P energy: -115.667 bonds (distance) P-C4' energy: -117.960 flat angles C4'-P-C4' energy: -109.785 flat angles P-C4'-P energy: -62.374 tors. eta vs tors. theta energy: -84.060 Dist. restrs. and SS energy: 2.438 (S_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: 240 Temperature: 1.350000 Total energy: -1248.655708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.655708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.789887 (E_RNA) where: Base-Base interactions energy: -846.310 where: short stacking energy: -340.309 Base-Backbone interact. energy: -1.512 local terms energy: -412.967090 where: bonds (distance) C4'-P energy: -84.089 bonds (distance) P-C4' energy: -106.986 flat angles C4'-P-C4' energy: -115.430 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 12.134 (S_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: 241 Temperature: 0.900000 Total energy: -2468.247746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.247746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.456404 (E_RNA) where: Base-Base interactions energy: -1694.438 where: short stacking energy: -749.195 Base-Backbone interact. energy: -3.337 local terms energy: -778.681858 where: bonds (distance) C4'-P energy: -136.160 bonds (distance) P-C4' energy: -140.931 flat angles C4'-P-C4' energy: -154.730 flat angles P-C4'-P energy: -123.120 tors. eta vs tors. theta energy: -223.741 Dist. restrs. and SS energy: 8.209 (S_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: 241 Temperature: 0.950000 Total energy: -2302.784598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.784598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.140428 (E_RNA) where: Base-Base interactions energy: -1552.358 where: short stacking energy: -656.833 Base-Backbone interact. energy: -3.283 local terms energy: -751.498908 where: bonds (distance) C4'-P energy: -146.624 bonds (distance) P-C4' energy: -137.274 flat angles C4'-P-C4' energy: -160.457 flat angles P-C4'-P energy: -100.868 tors. eta vs tors. theta energy: -206.276 Dist. restrs. and SS energy: 4.356 (S_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: 241 Temperature: 1.000000 Total energy: -2163.472838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.472838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.911951 (E_RNA) where: Base-Base interactions energy: -1468.282 where: short stacking energy: -635.595 Base-Backbone interact. energy: -1.698 local terms energy: -700.931314 where: bonds (distance) C4'-P energy: -132.730 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -148.189 flat angles P-C4'-P energy: -86.653 tors. eta vs tors. theta energy: -199.915 Dist. restrs. and SS energy: 7.439 (S_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: 241 Temperature: 1.050000 Total energy: -2082.992161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.992161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.650826 (E_RNA) where: Base-Base interactions energy: -1387.007 where: short stacking energy: -594.866 Base-Backbone interact. energy: -2.476 local terms energy: -695.168067 where: bonds (distance) C4'-P energy: -138.807 bonds (distance) P-C4' energy: -117.292 flat angles C4'-P-C4' energy: -144.869 flat angles P-C4'-P energy: -105.997 tors. eta vs tors. theta energy: -188.203 Dist. restrs. and SS energy: 1.659 (S_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: 241 Temperature: 1.100000 Total energy: -1930.865052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.865052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.430036 (E_RNA) where: Base-Base interactions energy: -1252.104 where: short stacking energy: -563.083 Base-Backbone interact. energy: -0.767 local terms energy: -683.558779 where: bonds (distance) C4'-P energy: -122.679 bonds (distance) P-C4' energy: -148.600 flat angles C4'-P-C4' energy: -140.283 flat angles P-C4'-P energy: -92.852 tors. eta vs tors. theta energy: -179.145 Dist. restrs. and SS energy: 5.565 (S_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: 241 Temperature: 1.150000 Total energy: -1771.030557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.030557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.249442 (E_RNA) where: Base-Base interactions energy: -1163.776 where: short stacking energy: -494.758 Base-Backbone interact. energy: -0.121 local terms energy: -613.352785 where: bonds (distance) C4'-P energy: -113.641 bonds (distance) P-C4' energy: -135.506 flat angles C4'-P-C4' energy: -139.259 flat angles P-C4'-P energy: -89.810 tors. eta vs tors. theta energy: -135.137 Dist. restrs. and SS energy: 6.219 (S_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: 241 Temperature: 1.200000 Total energy: -1609.872025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.872025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.567782 (E_RNA) where: Base-Base interactions energy: -1040.069 where: short stacking energy: -443.399 Base-Backbone interact. energy: -2.701 local terms energy: -572.797742 where: bonds (distance) C4'-P energy: -126.564 bonds (distance) P-C4' energy: -114.576 flat angles C4'-P-C4' energy: -142.924 flat angles P-C4'-P energy: -83.240 tors. eta vs tors. theta energy: -105.493 Dist. restrs. and SS energy: 5.696 (S_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: -1444.702067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.702067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.304303 (E_RNA) where: Base-Base interactions energy: -935.606 where: short stacking energy: -385.825 Base-Backbone interact. energy: 3.706 local terms energy: -515.405127 where: bonds (distance) C4'-P energy: -103.409 bonds (distance) P-C4' energy: -122.574 flat angles C4'-P-C4' energy: -123.305 flat angles P-C4'-P energy: -75.908 tors. eta vs tors. theta energy: -90.210 Dist. restrs. and SS energy: 2.602 (S_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: 241 Temperature: 1.300000 Total energy: -1459.333159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.333159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.978292 (E_RNA) where: Base-Base interactions energy: -953.027 where: short stacking energy: -403.478 Base-Backbone interact. energy: 6.120 local terms energy: -515.070463 where: bonds (distance) C4'-P energy: -106.906 bonds (distance) P-C4' energy: -100.867 flat angles C4'-P-C4' energy: -124.359 flat angles P-C4'-P energy: -78.591 tors. eta vs tors. theta energy: -104.347 Dist. restrs. and SS energy: 2.645 (S_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: 241 Temperature: 1.350000 Total energy: -1251.496617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.496617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.612292 (E_RNA) where: Base-Base interactions energy: -807.064 where: short stacking energy: -320.903 Base-Backbone interact. energy: 5.325 local terms energy: -473.873263 where: bonds (distance) C4'-P energy: -119.357 bonds (distance) P-C4' energy: -121.473 flat angles C4'-P-C4' energy: -109.276 flat angles P-C4'-P energy: -68.467 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 24.116 (S_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: 242 Temperature: 0.900000 Total energy: -2489.298481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.298481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.924563 (E_RNA) where: Base-Base interactions energy: -1717.797 where: short stacking energy: -716.257 Base-Backbone interact. energy: -2.022 local terms energy: -778.105373 where: bonds (distance) C4'-P energy: -148.784 bonds (distance) P-C4' energy: -143.149 flat angles C4'-P-C4' energy: -154.151 flat angles P-C4'-P energy: -109.908 tors. eta vs tors. theta energy: -222.113 Dist. restrs. and SS energy: 8.626 (S_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: 242 Temperature: 0.950000 Total energy: -2308.057337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.057337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.087884 (E_RNA) where: Base-Base interactions energy: -1568.658 where: short stacking energy: -674.186 Base-Backbone interact. energy: 0.438 local terms energy: -744.867472 where: bonds (distance) C4'-P energy: -131.237 bonds (distance) P-C4' energy: -149.522 flat angles C4'-P-C4' energy: -148.166 flat angles P-C4'-P energy: -104.668 tors. eta vs tors. theta energy: -211.275 Dist. restrs. and SS energy: 5.031 (S_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: 242 Temperature: 1.000000 Total energy: -2132.376191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.376191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.502321 (E_RNA) where: Base-Base interactions energy: -1439.394 where: short stacking energy: -614.202 Base-Backbone interact. energy: -2.054 local terms energy: -698.054410 where: bonds (distance) C4'-P energy: -143.063 bonds (distance) P-C4' energy: -129.552 flat angles C4'-P-C4' energy: -146.978 flat angles P-C4'-P energy: -93.225 tors. eta vs tors. theta energy: -185.236 Dist. restrs. and SS energy: 7.126 (S_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: 242 Temperature: 1.050000 Total energy: -2065.709913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.709913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.600105 (E_RNA) where: Base-Base interactions energy: -1419.264 where: short stacking energy: -593.220 Base-Backbone interact. energy: 2.468 local terms energy: -650.804177 where: bonds (distance) C4'-P energy: -126.205 bonds (distance) P-C4' energy: -128.070 flat angles C4'-P-C4' energy: -137.148 flat angles P-C4'-P energy: -92.156 tors. eta vs tors. theta energy: -167.225 Dist. restrs. and SS energy: 1.890 (S_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: 242 Temperature: 1.100000 Total energy: -1874.312388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.312388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.970057 (E_RNA) where: Base-Base interactions energy: -1264.638 where: short stacking energy: -516.547 Base-Backbone interact. energy: 1.641 local terms energy: -617.972532 where: bonds (distance) C4'-P energy: -116.041 bonds (distance) P-C4' energy: -134.584 flat angles C4'-P-C4' energy: -128.295 flat angles P-C4'-P energy: -94.495 tors. eta vs tors. theta energy: -144.557 Dist. restrs. and SS energy: 6.658 (S_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: 242 Temperature: 1.150000 Total energy: -1774.648141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.648141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.536351 (E_RNA) where: Base-Base interactions energy: -1199.375 where: short stacking energy: -490.729 Base-Backbone interact. energy: -0.304 local terms energy: -578.857438 where: bonds (distance) C4'-P energy: -107.658 bonds (distance) P-C4' energy: -118.087 flat angles C4'-P-C4' energy: -135.773 flat angles P-C4'-P energy: -83.627 tors. eta vs tors. theta energy: -133.714 Dist. restrs. and SS energy: 3.888 (S_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: 242 Temperature: 1.200000 Total energy: -1458.345108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.345108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.112776 (E_RNA) where: Base-Base interactions energy: -930.174 where: short stacking energy: -383.948 Base-Backbone interact. energy: -1.157 local terms energy: -534.781195 where: bonds (distance) C4'-P energy: -114.224 bonds (distance) P-C4' energy: -124.004 flat angles C4'-P-C4' energy: -133.343 flat angles P-C4'-P energy: -87.319 tors. eta vs tors. theta energy: -75.892 Dist. restrs. and SS energy: 7.768 (S_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: 242 Temperature: 1.250000 Total energy: -1472.257310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.257310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.178577 (E_RNA) where: Base-Base interactions energy: -945.128 where: short stacking energy: -412.771 Base-Backbone interact. energy: 5.821 local terms energy: -543.871447 where: bonds (distance) C4'-P energy: -109.162 bonds (distance) P-C4' energy: -116.432 flat angles C4'-P-C4' energy: -118.712 flat angles P-C4'-P energy: -85.068 tors. eta vs tors. theta energy: -114.497 Dist. restrs. and SS energy: 10.921 (S_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: 242 Temperature: 1.300000 Total energy: -1452.170241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.170241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.484099 (E_RNA) where: Base-Base interactions energy: -957.691 where: short stacking energy: -403.859 Base-Backbone interact. energy: 3.539 local terms energy: -501.331700 where: bonds (distance) C4'-P energy: -97.120 bonds (distance) P-C4' energy: -110.728 flat angles C4'-P-C4' energy: -133.203 flat angles P-C4'-P energy: -61.904 tors. eta vs tors. theta energy: -98.378 Dist. restrs. and SS energy: 3.314 (S_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: 242 Temperature: 1.350000 Total energy: -1224.089579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.089579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.966948 (E_RNA) where: Base-Base interactions energy: -770.539 where: short stacking energy: -319.595 Base-Backbone interact. energy: -4.147 local terms energy: -461.280732 where: bonds (distance) C4'-P energy: -93.400 bonds (distance) P-C4' energy: -124.830 flat angles C4'-P-C4' energy: -113.388 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -72.179 Dist. restrs. and SS energy: 11.877 (S_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: 243 Temperature: 0.900000 Total energy: -2477.127584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.127584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.397688 (E_RNA) where: Base-Base interactions energy: -1714.369 where: short stacking energy: -713.049 Base-Backbone interact. energy: -1.862 local terms energy: -768.166859 where: bonds (distance) C4'-P energy: -146.450 bonds (distance) P-C4' energy: -134.874 flat angles C4'-P-C4' energy: -146.199 flat angles P-C4'-P energy: -114.950 tors. eta vs tors. theta energy: -225.694 Dist. restrs. and SS energy: 7.270 (S_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: 243 Temperature: 0.950000 Total energy: -2321.571700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.571700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.224482 (E_RNA) where: Base-Base interactions energy: -1591.018 where: short stacking energy: -687.890 Base-Backbone interact. energy: -4.806 local terms energy: -729.400660 where: bonds (distance) C4'-P energy: -122.117 bonds (distance) P-C4' energy: -123.153 flat angles C4'-P-C4' energy: -160.814 flat angles P-C4'-P energy: -106.701 tors. eta vs tors. theta energy: -216.615 Dist. restrs. and SS energy: 3.653 (S_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: 243 Temperature: 1.000000 Total energy: -2140.166336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.166336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.984263 (E_RNA) where: Base-Base interactions energy: -1439.502 where: short stacking energy: -615.240 Base-Backbone interact. energy: -3.588 local terms energy: -705.895016 where: bonds (distance) C4'-P energy: -119.594 bonds (distance) P-C4' energy: -136.662 flat angles C4'-P-C4' energy: -169.399 flat angles P-C4'-P energy: -98.486 tors. eta vs tors. theta energy: -181.753 Dist. restrs. and SS energy: 8.818 (S_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: 243 Temperature: 1.050000 Total energy: -2048.992925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.992925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.521988 (E_RNA) where: Base-Base interactions energy: -1375.713 where: short stacking energy: -603.038 Base-Backbone interact. energy: -1.309 local terms energy: -674.500128 where: bonds (distance) C4'-P energy: -109.983 bonds (distance) P-C4' energy: -133.857 flat angles C4'-P-C4' energy: -145.793 flat angles P-C4'-P energy: -90.544 tors. eta vs tors. theta energy: -194.323 Dist. restrs. and SS energy: 2.529 (S_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: 243 Temperature: 1.100000 Total energy: -1877.283700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.283700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.132125 (E_RNA) where: Base-Base interactions energy: -1274.253 where: short stacking energy: -518.884 Base-Backbone interact. energy: -2.477 local terms energy: -605.402384 where: bonds (distance) C4'-P energy: -104.495 bonds (distance) P-C4' energy: -133.656 flat angles C4'-P-C4' energy: -134.294 flat angles P-C4'-P energy: -88.738 tors. eta vs tors. theta energy: -144.220 Dist. restrs. and SS energy: 4.848 (S_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: 243 Temperature: 1.150000 Total energy: -1824.320643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.320643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.734632 (E_RNA) where: Base-Base interactions energy: -1192.545 where: short stacking energy: -503.252 Base-Backbone interact. energy: -2.168 local terms energy: -633.021950 where: bonds (distance) C4'-P energy: -126.434 bonds (distance) P-C4' energy: -131.125 flat angles C4'-P-C4' energy: -135.286 flat angles P-C4'-P energy: -88.564 tors. eta vs tors. theta energy: -151.613 Dist. restrs. and SS energy: 3.414 (S_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: 243 Temperature: 1.200000 Total energy: -1560.936536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.936536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.894335 (E_RNA) where: Base-Base interactions energy: -985.388 where: short stacking energy: -411.262 Base-Backbone interact. energy: -2.841 local terms energy: -575.665627 where: bonds (distance) C4'-P energy: -132.021 bonds (distance) P-C4' energy: -123.021 flat angles C4'-P-C4' energy: -128.192 flat angles P-C4'-P energy: -74.059 tors. eta vs tors. theta energy: -118.372 Dist. restrs. and SS energy: 2.958 (S_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: 243 Temperature: 1.250000 Total energy: -1537.216863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.216863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.827273 (E_RNA) where: Base-Base interactions energy: -996.201 where: short stacking energy: -424.459 Base-Backbone interact. energy: -2.514 local terms energy: -541.112434 where: bonds (distance) C4'-P energy: -96.912 bonds (distance) P-C4' energy: -122.387 flat angles C4'-P-C4' energy: -133.099 flat angles P-C4'-P energy: -87.999 tors. eta vs tors. theta energy: -100.715 Dist. restrs. and SS energy: 2.610 (S_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: 243 Temperature: 1.300000 Total energy: -1432.106574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.106574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.778669 (E_RNA) where: Base-Base interactions energy: -923.963 where: short stacking energy: -399.444 Base-Backbone interact. energy: -3.518 local terms energy: -514.297212 where: bonds (distance) C4'-P energy: -110.221 bonds (distance) P-C4' energy: -114.253 flat angles C4'-P-C4' energy: -115.919 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -107.032 Dist. restrs. and SS energy: 9.672 (S_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: 243 Temperature: 1.350000 Total energy: -1256.254098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.254098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.071846 (E_RNA) where: Base-Base interactions energy: -819.420 where: short stacking energy: -338.091 Base-Backbone interact. energy: -4.379 local terms energy: -439.272242 where: bonds (distance) C4'-P energy: -93.552 bonds (distance) P-C4' energy: -103.471 flat angles C4'-P-C4' energy: -104.455 flat angles P-C4'-P energy: -60.597 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: 6.818 (S_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: 244 Temperature: 0.900000 Total energy: -2476.788749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.788749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.417334 (E_RNA) where: Base-Base interactions energy: -1720.940 where: short stacking energy: -719.701 Base-Backbone interact. energy: 0.269 local terms energy: -763.746426 where: bonds (distance) C4'-P energy: -140.515 bonds (distance) P-C4' energy: -140.795 flat angles C4'-P-C4' energy: -155.871 flat angles P-C4'-P energy: -107.868 tors. eta vs tors. theta energy: -218.696 Dist. restrs. and SS energy: 7.629 (S_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: 244 Temperature: 0.950000 Total energy: -2307.916900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.916900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.070245 (E_RNA) where: Base-Base interactions energy: -1560.128 where: short stacking energy: -683.987 Base-Backbone interact. energy: -0.059 local terms energy: -752.882437 where: bonds (distance) C4'-P energy: -142.333 bonds (distance) P-C4' energy: -135.855 flat angles C4'-P-C4' energy: -163.771 flat angles P-C4'-P energy: -105.506 tors. eta vs tors. theta energy: -205.418 Dist. restrs. and SS energy: 5.153 (S_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: 244 Temperature: 1.000000 Total energy: -2125.558722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.558722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.467494 (E_RNA) where: Base-Base interactions energy: -1441.158 where: short stacking energy: -602.481 Base-Backbone interact. energy: -0.802 local terms energy: -690.507125 where: bonds (distance) C4'-P energy: -126.815 bonds (distance) P-C4' energy: -130.708 flat angles C4'-P-C4' energy: -150.119 flat angles P-C4'-P energy: -102.749 tors. eta vs tors. theta energy: -180.116 Dist. restrs. and SS energy: 6.909 (S_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: 244 Temperature: 1.050000 Total energy: -2053.156036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.156036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.278394 (E_RNA) where: Base-Base interactions energy: -1392.584 where: short stacking energy: -610.621 Base-Backbone interact. energy: 3.706 local terms energy: -667.400005 where: bonds (distance) C4'-P energy: -131.351 bonds (distance) P-C4' energy: -125.237 flat angles C4'-P-C4' energy: -144.604 flat angles P-C4'-P energy: -88.579 tors. eta vs tors. theta energy: -177.629 Dist. restrs. and SS energy: 3.122 (S_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: 244 Temperature: 1.100000 Total energy: -1906.486476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.486476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.343979 (E_RNA) where: Base-Base interactions energy: -1248.556 where: short stacking energy: -524.871 Base-Backbone interact. energy: -5.332 local terms energy: -654.456217 where: bonds (distance) C4'-P energy: -133.706 bonds (distance) P-C4' energy: -124.295 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -101.091 tors. eta vs tors. theta energy: -150.679 Dist. restrs. and SS energy: 1.858 (S_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: 244 Temperature: 1.150000 Total energy: -1782.285524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.285524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.146530 (E_RNA) where: Base-Base interactions energy: -1160.951 where: short stacking energy: -477.466 Base-Backbone interact. energy: -2.064 local terms energy: -624.131401 where: bonds (distance) C4'-P energy: -129.368 bonds (distance) P-C4' energy: -125.601 flat angles C4'-P-C4' energy: -140.962 flat angles P-C4'-P energy: -95.960 tors. eta vs tors. theta energy: -132.240 Dist. restrs. and SS energy: 4.861 (S_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: 244 Temperature: 1.200000 Total energy: -1564.381267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.381267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.542721 (E_RNA) where: Base-Base interactions energy: -1022.213 where: short stacking energy: -442.673 Base-Backbone interact. energy: -0.365 local terms energy: -543.964695 where: bonds (distance) C4'-P energy: -118.091 bonds (distance) P-C4' energy: -123.652 flat angles C4'-P-C4' energy: -97.208 flat angles P-C4'-P energy: -76.677 tors. eta vs tors. theta energy: -128.336 Dist. restrs. and SS energy: 2.161 (S_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: 244 Temperature: 1.250000 Total energy: -1519.683736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.683736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.957518 (E_RNA) where: Base-Base interactions energy: -977.263 where: short stacking energy: -416.522 Base-Backbone interact. energy: -2.587 local terms energy: -542.107336 where: bonds (distance) C4'-P energy: -129.522 bonds (distance) P-C4' energy: -106.558 flat angles C4'-P-C4' energy: -125.085 flat angles P-C4'-P energy: -79.957 tors. eta vs tors. theta energy: -100.986 Dist. restrs. and SS energy: 2.274 (S_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: 244 Temperature: 1.300000 Total energy: -1413.566215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.566215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.419524 (E_RNA) where: Base-Base interactions energy: -941.308 where: short stacking energy: -393.258 Base-Backbone interact. energy: -1.194 local terms energy: -480.917949 where: bonds (distance) C4'-P energy: -96.986 bonds (distance) P-C4' energy: -102.524 flat angles C4'-P-C4' energy: -116.898 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -103.395 Dist. restrs. and SS energy: 9.853 (S_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: 244 Temperature: 1.350000 Total energy: -1278.468551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.468551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.523711 (E_RNA) where: Base-Base interactions energy: -823.062 where: short stacking energy: -347.494 Base-Backbone interact. energy: -1.279 local terms energy: -461.182790 where: bonds (distance) C4'-P energy: -104.304 bonds (distance) P-C4' energy: -106.764 flat angles C4'-P-C4' energy: -115.629 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: 7.055 (S_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: 245 Temperature: 0.900000 Total energy: -2456.837484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.837484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.614413 (E_RNA) where: Base-Base interactions energy: -1698.374 where: short stacking energy: -721.514 Base-Backbone interact. energy: 0.306 local terms energy: -765.546106 where: bonds (distance) C4'-P energy: -138.863 bonds (distance) P-C4' energy: -141.940 flat angles C4'-P-C4' energy: -161.720 flat angles P-C4'-P energy: -96.004 tors. eta vs tors. theta energy: -227.019 Dist. restrs. and SS energy: 6.777 (S_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: -2296.660809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.660809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.279566 (E_RNA) where: Base-Base interactions energy: -1562.271 where: short stacking energy: -682.671 Base-Backbone interact. energy: -2.206 local terms energy: -736.803214 where: bonds (distance) C4'-P energy: -134.481 bonds (distance) P-C4' energy: -137.653 flat angles C4'-P-C4' energy: -152.972 flat angles P-C4'-P energy: -95.274 tors. eta vs tors. theta energy: -216.424 Dist. restrs. and SS energy: 4.619 (S_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: 245 Temperature: 1.000000 Total energy: -2142.312363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.312363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.213835 (E_RNA) where: Base-Base interactions energy: -1422.993 where: short stacking energy: -595.366 Base-Backbone interact. energy: -3.377 local terms energy: -723.843557 where: bonds (distance) C4'-P energy: -140.317 bonds (distance) P-C4' energy: -147.029 flat angles C4'-P-C4' energy: -154.743 flat angles P-C4'-P energy: -88.858 tors. eta vs tors. theta energy: -192.897 Dist. restrs. and SS energy: 7.901 (S_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: 245 Temperature: 1.050000 Total energy: -2075.000729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.000729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.601266 (E_RNA) where: Base-Base interactions energy: -1375.905 where: short stacking energy: -606.784 Base-Backbone interact. energy: 1.415 local terms energy: -702.111751 where: bonds (distance) C4'-P energy: -123.845 bonds (distance) P-C4' energy: -135.219 flat angles C4'-P-C4' energy: -161.669 flat angles P-C4'-P energy: -100.153 tors. eta vs tors. theta energy: -181.226 Dist. restrs. and SS energy: 1.601 (S_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: 245 Temperature: 1.100000 Total energy: -1903.867156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.867156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.368447 (E_RNA) where: Base-Base interactions energy: -1263.929 where: short stacking energy: -530.013 Base-Backbone interact. energy: -3.599 local terms energy: -638.840272 where: bonds (distance) C4'-P energy: -128.413 bonds (distance) P-C4' energy: -127.428 flat angles C4'-P-C4' energy: -140.594 flat angles P-C4'-P energy: -99.173 tors. eta vs tors. theta energy: -143.232 Dist. restrs. and SS energy: 2.501 (S_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: 245 Temperature: 1.150000 Total energy: -1747.793947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.793947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.315512 (E_RNA) where: Base-Base interactions energy: -1159.810 where: short stacking energy: -494.799 Base-Backbone interact. energy: 0.586 local terms energy: -598.091725 where: bonds (distance) C4'-P energy: -129.801 bonds (distance) P-C4' energy: -129.455 flat angles C4'-P-C4' energy: -126.245 flat angles P-C4'-P energy: -84.929 tors. eta vs tors. theta energy: -127.663 Dist. restrs. and SS energy: 9.522 (S_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: 245 Temperature: 1.200000 Total energy: -1640.808949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.808949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.695758 (E_RNA) where: Base-Base interactions energy: -1061.724 where: short stacking energy: -463.623 Base-Backbone interact. energy: -3.297 local terms energy: -577.674935 where: bonds (distance) C4'-P energy: -127.706 bonds (distance) P-C4' energy: -113.054 flat angles C4'-P-C4' energy: -133.466 flat angles P-C4'-P energy: -78.033 tors. eta vs tors. theta energy: -125.416 Dist. restrs. and SS energy: 1.887 (S_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: 245 Temperature: 1.250000 Total energy: -1484.054225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.054225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.444445 (E_RNA) where: Base-Base interactions energy: -972.216 where: short stacking energy: -400.991 Base-Backbone interact. energy: -1.433 local terms energy: -514.796114 where: bonds (distance) C4'-P energy: -102.275 bonds (distance) P-C4' energy: -117.678 flat angles C4'-P-C4' energy: -106.800 flat angles P-C4'-P energy: -80.732 tors. eta vs tors. theta energy: -107.311 Dist. restrs. and SS energy: 4.390 (S_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: 245 Temperature: 1.300000 Total energy: -1517.807412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.807412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.503124 (E_RNA) where: Base-Base interactions energy: -1010.016 where: short stacking energy: -448.182 Base-Backbone interact. energy: -0.104 local terms energy: -519.383292 where: bonds (distance) C4'-P energy: -118.996 bonds (distance) P-C4' energy: -109.186 flat angles C4'-P-C4' energy: -116.271 flat angles P-C4'-P energy: -62.701 tors. eta vs tors. theta energy: -112.230 Dist. restrs. and SS energy: 11.696 (S_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: 245 Temperature: 1.350000 Total energy: -1257.550351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.550351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.793906 (E_RNA) where: Base-Base interactions energy: -828.460 where: short stacking energy: -325.000 Base-Backbone interact. energy: -1.853 local terms energy: -429.480905 where: bonds (distance) C4'-P energy: -100.690 bonds (distance) P-C4' energy: -114.786 flat angles C4'-P-C4' energy: -97.787 flat angles P-C4'-P energy: -64.059 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 2.244 (S_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: 246 Temperature: 0.900000 Total energy: -2449.773243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.773243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.211860 (E_RNA) where: Base-Base interactions energy: -1677.951 where: short stacking energy: -702.978 Base-Backbone interact. energy: -2.284 local terms energy: -777.976808 where: bonds (distance) C4'-P energy: -150.188 bonds (distance) P-C4' energy: -141.310 flat angles C4'-P-C4' energy: -162.625 flat angles P-C4'-P energy: -96.796 tors. eta vs tors. theta energy: -227.058 Dist. restrs. and SS energy: 8.439 (S_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: -2315.138233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.138233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.436389 (E_RNA) where: Base-Base interactions energy: -1558.405 where: short stacking energy: -695.207 Base-Backbone interact. energy: -4.405 local terms energy: -756.626323 where: bonds (distance) C4'-P energy: -134.316 bonds (distance) P-C4' energy: -146.461 flat angles C4'-P-C4' energy: -149.532 flat angles P-C4'-P energy: -106.053 tors. eta vs tors. theta energy: -220.265 Dist. restrs. and SS energy: 4.298 (S_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: 246 Temperature: 1.000000 Total energy: -2167.695975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.695975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.501996 (E_RNA) where: Base-Base interactions energy: -1472.317 where: short stacking energy: -619.678 Base-Backbone interact. energy: 0.661 local terms energy: -701.846428 where: bonds (distance) C4'-P energy: -127.487 bonds (distance) P-C4' energy: -142.841 flat angles C4'-P-C4' energy: -149.916 flat angles P-C4'-P energy: -94.957 tors. eta vs tors. theta energy: -186.644 Dist. restrs. and SS energy: 5.806 (S_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: 246 Temperature: 1.050000 Total energy: -2075.341112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.341112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.263339 (E_RNA) where: Base-Base interactions energy: -1388.836 where: short stacking energy: -628.681 Base-Backbone interact. energy: -1.499 local terms energy: -686.928117 where: bonds (distance) C4'-P energy: -113.556 bonds (distance) P-C4' energy: -122.671 flat angles C4'-P-C4' energy: -158.960 flat angles P-C4'-P energy: -93.773 tors. eta vs tors. theta energy: -197.969 Dist. restrs. and SS energy: 1.922 (S_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: 246 Temperature: 1.100000 Total energy: -1898.867774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.867774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.963636 (E_RNA) where: Base-Base interactions energy: -1257.025 where: short stacking energy: -531.024 Base-Backbone interact. energy: -0.668 local terms energy: -644.270406 where: bonds (distance) C4'-P energy: -126.670 bonds (distance) P-C4' energy: -129.620 flat angles C4'-P-C4' energy: -144.935 flat angles P-C4'-P energy: -97.668 tors. eta vs tors. theta energy: -145.378 Dist. restrs. and SS energy: 3.096 (S_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: 246 Temperature: 1.150000 Total energy: -1719.336362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.336362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.638795 (E_RNA) where: Base-Base interactions energy: -1126.258 where: short stacking energy: -470.926 Base-Backbone interact. energy: 0.739 local terms energy: -602.119262 where: bonds (distance) C4'-P energy: -121.230 bonds (distance) P-C4' energy: -118.020 flat angles C4'-P-C4' energy: -134.433 flat angles P-C4'-P energy: -100.061 tors. eta vs tors. theta energy: -128.375 Dist. restrs. and SS energy: 8.302 (S_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: 246 Temperature: 1.200000 Total energy: -1604.061362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.061362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.856841 (E_RNA) where: Base-Base interactions energy: -1054.590 where: short stacking energy: -480.302 Base-Backbone interact. energy: -0.709 local terms energy: -557.557121 where: bonds (distance) C4'-P energy: -119.155 bonds (distance) P-C4' energy: -117.693 flat angles C4'-P-C4' energy: -128.309 flat angles P-C4'-P energy: -64.291 tors. eta vs tors. theta energy: -128.110 Dist. restrs. and SS energy: 8.795 (S_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: 246 Temperature: 1.250000 Total energy: -1524.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.410670 (E_RNA) where: Base-Base interactions energy: -1020.767 where: short stacking energy: -449.516 Base-Backbone interact. energy: -1.557 local terms energy: -506.086451 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -129.174 flat angles C4'-P-C4' energy: -116.364 flat angles P-C4'-P energy: -70.876 tors. eta vs tors. theta energy: -118.841 Dist. restrs. and SS energy: 3.784 (S_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: 246 Temperature: 1.300000 Total energy: -1502.661606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.661606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.905968 (E_RNA) where: Base-Base interactions energy: -973.651 where: short stacking energy: -411.596 Base-Backbone interact. energy: -4.669 local terms energy: -530.586145 where: bonds (distance) C4'-P energy: -110.509 bonds (distance) P-C4' energy: -111.120 flat angles C4'-P-C4' energy: -110.866 flat angles P-C4'-P energy: -82.524 tors. eta vs tors. theta energy: -115.567 Dist. restrs. and SS energy: 6.244 (S_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: 246 Temperature: 1.350000 Total energy: -1257.180398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.180398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.903538 (E_RNA) where: Base-Base interactions energy: -810.002 where: short stacking energy: -292.160 Base-Backbone interact. energy: 5.231 local terms energy: -464.132557 where: bonds (distance) C4'-P energy: -123.316 bonds (distance) P-C4' energy: -129.318 flat angles C4'-P-C4' energy: -97.893 flat angles P-C4'-P energy: -63.182 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 11.723 (S_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: 247 Temperature: 0.900000 Total energy: -2464.411225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.411225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.132866 (E_RNA) where: Base-Base interactions energy: -1698.313 where: short stacking energy: -723.599 Base-Backbone interact. energy: -2.858 local terms energy: -770.961974 where: bonds (distance) C4'-P energy: -137.081 bonds (distance) P-C4' energy: -138.308 flat angles C4'-P-C4' energy: -161.920 flat angles P-C4'-P energy: -108.561 tors. eta vs tors. theta energy: -225.091 Dist. restrs. and SS energy: 7.722 (S_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: -2308.987750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.987750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.143400 (E_RNA) where: Base-Base interactions energy: -1583.432 where: short stacking energy: -690.118 Base-Backbone interact. energy: -5.669 local terms energy: -724.042765 where: bonds (distance) C4'-P energy: -128.659 bonds (distance) P-C4' energy: -138.457 flat angles C4'-P-C4' energy: -154.880 flat angles P-C4'-P energy: -103.265 tors. eta vs tors. theta energy: -198.783 Dist. restrs. and SS energy: 4.156 (S_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: 247 Temperature: 1.000000 Total energy: -2144.531771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.531771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.381274 (E_RNA) where: Base-Base interactions energy: -1449.835 where: short stacking energy: -617.759 Base-Backbone interact. energy: -1.277 local terms energy: -699.269557 where: bonds (distance) C4'-P energy: -118.727 bonds (distance) P-C4' energy: -151.822 flat angles C4'-P-C4' energy: -147.921 flat angles P-C4'-P energy: -86.873 tors. eta vs tors. theta energy: -193.926 Dist. restrs. and SS energy: 5.850 (S_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: 247 Temperature: 1.050000 Total energy: -2052.190117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.190117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.114885 (E_RNA) where: Base-Base interactions energy: -1373.385 where: short stacking energy: -615.166 Base-Backbone interact. energy: -2.921 local terms energy: -677.808762 where: bonds (distance) C4'-P energy: -137.159 bonds (distance) P-C4' energy: -124.615 flat angles C4'-P-C4' energy: -147.800 flat angles P-C4'-P energy: -79.385 tors. eta vs tors. theta energy: -188.850 Dist. restrs. and SS energy: 1.925 (S_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: 247 Temperature: 1.100000 Total energy: -1935.907659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.907659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.061654 (E_RNA) where: Base-Base interactions energy: -1304.155 where: short stacking energy: -551.318 Base-Backbone interact. energy: 1.785 local terms energy: -634.692321 where: bonds (distance) C4'-P energy: -107.084 bonds (distance) P-C4' energy: -119.418 flat angles C4'-P-C4' energy: -150.855 flat angles P-C4'-P energy: -85.781 tors. eta vs tors. theta energy: -171.555 Dist. restrs. and SS energy: 1.154 (S_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: 247 Temperature: 1.150000 Total energy: -1700.365172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.365172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.239425 (E_RNA) where: Base-Base interactions energy: -1118.981 where: short stacking energy: -478.908 Base-Backbone interact. energy: -0.474 local terms energy: -588.784598 where: bonds (distance) C4'-P energy: -122.084 bonds (distance) P-C4' energy: -124.691 flat angles C4'-P-C4' energy: -122.653 flat angles P-C4'-P energy: -87.131 tors. eta vs tors. theta energy: -132.225 Dist. restrs. and SS energy: 7.874 (S_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: 247 Temperature: 1.200000 Total energy: -1647.841510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.841510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.857474 (E_RNA) where: Base-Base interactions energy: -1102.528 where: short stacking energy: -479.874 Base-Backbone interact. energy: 1.082 local terms energy: -549.410808 where: bonds (distance) C4'-P energy: -98.424 bonds (distance) P-C4' energy: -122.503 flat angles C4'-P-C4' energy: -126.137 flat angles P-C4'-P energy: -76.019 tors. eta vs tors. theta energy: -126.327 Dist. restrs. and SS energy: 3.016 (S_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: 247 Temperature: 1.250000 Total energy: -1512.907465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.907465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.110535 (E_RNA) where: Base-Base interactions energy: -1014.576 where: short stacking energy: -459.126 Base-Backbone interact. energy: -1.484 local terms energy: -504.050552 where: bonds (distance) C4'-P energy: -116.988 bonds (distance) P-C4' energy: -108.721 flat angles C4'-P-C4' energy: -125.125 flat angles P-C4'-P energy: -55.373 tors. eta vs tors. theta energy: -97.845 Dist. restrs. and SS energy: 7.203 (S_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: 247 Temperature: 1.300000 Total energy: -1407.268424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.268424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.649898 (E_RNA) where: Base-Base interactions energy: -918.521 where: short stacking energy: -403.130 Base-Backbone interact. energy: -0.021 local terms energy: -495.107636 where: bonds (distance) C4'-P energy: -101.601 bonds (distance) P-C4' energy: -113.629 flat angles C4'-P-C4' energy: -103.624 flat angles P-C4'-P energy: -83.186 tors. eta vs tors. theta energy: -93.068 Dist. restrs. and SS energy: 6.381 (S_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: 247 Temperature: 1.350000 Total energy: -1253.608499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.608499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.840531 (E_RNA) where: Base-Base interactions energy: -837.489 where: short stacking energy: -341.916 Base-Backbone interact. energy: -1.665 local terms energy: -433.687097 where: bonds (distance) C4'-P energy: -80.616 bonds (distance) P-C4' energy: -103.765 flat angles C4'-P-C4' energy: -117.952 flat angles P-C4'-P energy: -59.650 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: 19.232 (S_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: 248 Temperature: 0.900000 Total energy: -2446.947791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.947791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.665044 (E_RNA) where: Base-Base interactions energy: -1683.279 where: short stacking energy: -706.900 Base-Backbone interact. energy: -1.482 local terms energy: -768.904334 where: bonds (distance) C4'-P energy: -132.548 bonds (distance) P-C4' energy: -149.096 flat angles C4'-P-C4' energy: -163.300 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -224.856 Dist. restrs. and SS energy: 6.717 (S_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: -2286.224855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.224855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.222387 (E_RNA) where: Base-Base interactions energy: -1562.341 where: short stacking energy: -686.794 Base-Backbone interact. energy: -3.386 local terms energy: -725.495319 where: bonds (distance) C4'-P energy: -138.778 bonds (distance) P-C4' energy: -128.853 flat angles C4'-P-C4' energy: -153.626 flat angles P-C4'-P energy: -94.508 tors. eta vs tors. theta energy: -209.731 Dist. restrs. and SS energy: 4.998 (S_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: 248 Temperature: 1.000000 Total energy: -2194.973292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.973292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.225681 (E_RNA) where: Base-Base interactions energy: -1486.387 where: short stacking energy: -636.611 Base-Backbone interact. energy: -4.249 local terms energy: -710.589381 where: bonds (distance) C4'-P energy: -114.712 bonds (distance) P-C4' energy: -139.837 flat angles C4'-P-C4' energy: -147.129 flat angles P-C4'-P energy: -116.082 tors. eta vs tors. theta energy: -192.829 Dist. restrs. and SS energy: 6.252 (S_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: 248 Temperature: 1.050000 Total energy: -2053.255567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.255567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.358073 (E_RNA) where: Base-Base interactions energy: -1400.372 where: short stacking energy: -594.765 Base-Backbone interact. energy: -2.927 local terms energy: -652.059498 where: bonds (distance) C4'-P energy: -133.383 bonds (distance) P-C4' energy: -107.585 flat angles C4'-P-C4' energy: -143.507 flat angles P-C4'-P energy: -91.772 tors. eta vs tors. theta energy: -175.813 Dist. restrs. and SS energy: 2.103 (S_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: 248 Temperature: 1.100000 Total energy: -1967.248229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.248229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.028934 (E_RNA) where: Base-Base interactions energy: -1344.673 where: short stacking energy: -532.369 Base-Backbone interact. energy: -2.552 local terms energy: -621.803544 where: bonds (distance) C4'-P energy: -127.161 bonds (distance) P-C4' energy: -116.003 flat angles C4'-P-C4' energy: -144.768 flat angles P-C4'-P energy: -84.754 tors. eta vs tors. theta energy: -149.118 Dist. restrs. and SS energy: 1.781 (S_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: 248 Temperature: 1.150000 Total energy: -1738.531192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.531192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.247896 (E_RNA) where: Base-Base interactions energy: -1176.753 where: short stacking energy: -512.474 Base-Backbone interact. energy: 6.194 local terms energy: -579.689073 where: bonds (distance) C4'-P energy: -121.458 bonds (distance) P-C4' energy: -126.877 flat angles C4'-P-C4' energy: -130.132 flat angles P-C4'-P energy: -80.222 tors. eta vs tors. theta energy: -121.000 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1566.717395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.717395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.837311 (E_RNA) where: Base-Base interactions energy: -1002.983 where: short stacking energy: -455.660 Base-Backbone interact. energy: -0.309 local terms energy: -567.545314 where: bonds (distance) C4'-P energy: -118.035 bonds (distance) P-C4' energy: -126.324 flat angles C4'-P-C4' energy: -124.878 flat angles P-C4'-P energy: -86.808 tors. eta vs tors. theta energy: -111.500 Dist. restrs. and SS energy: 4.120 (S_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: 248 Temperature: 1.250000 Total energy: -1515.912112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.912112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.802689 (E_RNA) where: Base-Base interactions energy: -981.636 where: short stacking energy: -458.401 Base-Backbone interact. energy: -2.139 local terms energy: -536.026960 where: bonds (distance) C4'-P energy: -98.772 bonds (distance) P-C4' energy: -126.957 flat angles C4'-P-C4' energy: -122.947 flat angles P-C4'-P energy: -88.470 tors. eta vs tors. theta energy: -98.881 Dist. restrs. and SS energy: 3.891 (S_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: 248 Temperature: 1.300000 Total energy: -1376.291251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.291251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.910870 (E_RNA) where: Base-Base interactions energy: -886.680 where: short stacking energy: -393.962 Base-Backbone interact. energy: -0.681 local terms energy: -501.549775 where: bonds (distance) C4'-P energy: -104.608 bonds (distance) P-C4' energy: -112.891 flat angles C4'-P-C4' energy: -124.917 flat angles P-C4'-P energy: -67.130 tors. eta vs tors. theta energy: -92.005 Dist. restrs. and SS energy: 12.620 (S_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: 248 Temperature: 1.350000 Total energy: -1266.434933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.434933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.748373 (E_RNA) where: Base-Base interactions energy: -871.237 where: short stacking energy: -363.395 Base-Backbone interact. energy: 4.680 local terms energy: -412.191618 where: bonds (distance) C4'-P energy: -92.939 bonds (distance) P-C4' energy: -99.573 flat angles C4'-P-C4' energy: -121.614 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: 12.313 (S_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: 249 Temperature: 0.900000 Total energy: -2433.033351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.033351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.421629 (E_RNA) where: Base-Base interactions energy: -1679.246 where: short stacking energy: -697.720 Base-Backbone interact. energy: -2.644 local terms energy: -760.532292 where: bonds (distance) C4'-P energy: -148.516 bonds (distance) P-C4' energy: -133.750 flat angles C4'-P-C4' energy: -162.047 flat angles P-C4'-P energy: -96.162 tors. eta vs tors. theta energy: -220.058 Dist. restrs. and SS energy: 9.388 (S_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: -2321.188698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.188698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.986970 (E_RNA) where: Base-Base interactions energy: -1558.336 where: short stacking energy: -701.573 Base-Backbone interact. energy: -3.269 local terms energy: -764.382184 where: bonds (distance) C4'-P energy: -139.029 bonds (distance) P-C4' energy: -120.589 flat angles C4'-P-C4' energy: -161.272 flat angles P-C4'-P energy: -115.137 tors. eta vs tors. theta energy: -228.355 Dist. restrs. and SS energy: 4.798 (S_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: 249 Temperature: 1.000000 Total energy: -2140.892547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.892547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.648557 (E_RNA) where: Base-Base interactions energy: -1474.973 where: short stacking energy: -660.525 Base-Backbone interact. energy: -3.286 local terms energy: -669.389898 where: bonds (distance) C4'-P energy: -113.862 bonds (distance) P-C4' energy: -128.869 flat angles C4'-P-C4' energy: -143.889 flat angles P-C4'-P energy: -89.696 tors. eta vs tors. theta energy: -193.074 Dist. restrs. and SS energy: 6.756 (S_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: 249 Temperature: 1.050000 Total energy: -2024.933448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.933448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.765765 (E_RNA) where: Base-Base interactions energy: -1340.901 where: short stacking energy: -604.931 Base-Backbone interact. energy: -3.219 local terms energy: -683.646543 where: bonds (distance) C4'-P energy: -122.411 bonds (distance) P-C4' energy: -126.471 flat angles C4'-P-C4' energy: -151.486 flat angles P-C4'-P energy: -93.013 tors. eta vs tors. theta energy: -190.265 Dist. restrs. and SS energy: 2.832 (S_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: 249 Temperature: 1.100000 Total energy: -1935.335026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.335026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.121665 (E_RNA) where: Base-Base interactions energy: -1325.679 where: short stacking energy: -548.860 Base-Backbone interact. energy: 1.236 local terms energy: -612.678992 where: bonds (distance) C4'-P energy: -100.269 bonds (distance) P-C4' energy: -140.036 flat angles C4'-P-C4' energy: -146.619 flat angles P-C4'-P energy: -69.311 tors. eta vs tors. theta energy: -156.444 Dist. restrs. and SS energy: 1.787 (S_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: 249 Temperature: 1.150000 Total energy: -1721.854247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.854247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.900184 (E_RNA) where: Base-Base interactions energy: -1163.151 where: short stacking energy: -485.593 Base-Backbone interact. energy: 0.044 local terms energy: -569.793195 where: bonds (distance) C4'-P energy: -125.709 bonds (distance) P-C4' energy: -127.222 flat angles C4'-P-C4' energy: -115.352 flat angles P-C4'-P energy: -77.159 tors. eta vs tors. theta energy: -124.352 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1556.332521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.332521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.384719 (E_RNA) where: Base-Base interactions energy: -1002.577 where: short stacking energy: -464.981 Base-Backbone interact. energy: 1.780 local terms energy: -558.587668 where: bonds (distance) C4'-P energy: -125.677 bonds (distance) P-C4' energy: -112.505 flat angles C4'-P-C4' energy: -134.310 flat angles P-C4'-P energy: -64.661 tors. eta vs tors. theta energy: -121.434 Dist. restrs. and SS energy: 3.052 (S_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: 249 Temperature: 1.250000 Total energy: -1462.321538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.321538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.598367 (E_RNA) where: Base-Base interactions energy: -959.050 where: short stacking energy: -393.020 Base-Backbone interact. energy: -2.391 local terms energy: -504.157370 where: bonds (distance) C4'-P energy: -117.176 bonds (distance) P-C4' energy: -112.365 flat angles C4'-P-C4' energy: -118.377 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -101.399 Dist. restrs. and SS energy: 3.277 (S_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: 249 Temperature: 1.300000 Total energy: -1338.417573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.417573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.828561 (E_RNA) where: Base-Base interactions energy: -887.095 where: short stacking energy: -372.507 Base-Backbone interact. energy: 3.115 local terms energy: -465.848029 where: bonds (distance) C4'-P energy: -98.804 bonds (distance) P-C4' energy: -110.288 flat angles C4'-P-C4' energy: -100.473 flat angles P-C4'-P energy: -78.960 tors. eta vs tors. theta energy: -77.322 Dist. restrs. and SS energy: 11.411 (S_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: 249 Temperature: 1.350000 Total energy: -1231.181232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.181232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.439258 (E_RNA) where: Base-Base interactions energy: -821.639 where: short stacking energy: -345.729 Base-Backbone interact. energy: 4.053 local terms energy: -424.852993 where: bonds (distance) C4'-P energy: -106.013 bonds (distance) P-C4' energy: -98.733 flat angles C4'-P-C4' energy: -117.504 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: 11.258 (S_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: 250 Temperature: 0.900000 Total energy: -2458.732494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.732494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.818948 (E_RNA) where: Base-Base interactions energy: -1706.538 where: short stacking energy: -702.301 Base-Backbone interact. energy: -2.719 local terms energy: -758.562350 where: bonds (distance) C4'-P energy: -153.591 bonds (distance) P-C4' energy: -137.978 flat angles C4'-P-C4' energy: -159.836 flat angles P-C4'-P energy: -94.140 tors. eta vs tors. theta energy: -213.017 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2272.356057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.356057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.991743 (E_RNA) where: Base-Base interactions energy: -1532.125 where: short stacking energy: -683.742 Base-Backbone interact. energy: -4.172 local terms energy: -739.694744 where: bonds (distance) C4'-P energy: -140.488 bonds (distance) P-C4' energy: -129.410 flat angles C4'-P-C4' energy: -150.286 flat angles P-C4'-P energy: -102.040 tors. eta vs tors. theta energy: -217.471 Dist. restrs. and SS energy: 3.636 (S_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: -2113.957804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.957804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.632785 (E_RNA) where: Base-Base interactions energy: -1466.967 where: short stacking energy: -592.414 Base-Backbone interact. energy: -0.639 local terms energy: -654.026005 where: bonds (distance) C4'-P energy: -126.180 bonds (distance) P-C4' energy: -111.844 flat angles C4'-P-C4' energy: -139.688 flat angles P-C4'-P energy: -91.178 tors. eta vs tors. theta energy: -185.135 Dist. restrs. and SS energy: 7.675 (S_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: 250 Temperature: 1.050000 Total energy: -2047.890724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.890724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.730393 (E_RNA) where: Base-Base interactions energy: -1398.414 where: short stacking energy: -601.218 Base-Backbone interact. energy: -2.664 local terms energy: -648.652544 where: bonds (distance) C4'-P energy: -116.638 bonds (distance) P-C4' energy: -118.695 flat angles C4'-P-C4' energy: -147.993 flat angles P-C4'-P energy: -98.125 tors. eta vs tors. theta energy: -167.201 Dist. restrs. and SS energy: 1.840 (S_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: 250 Temperature: 1.100000 Total energy: -1954.732823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.732823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.862457 (E_RNA) where: Base-Base interactions energy: -1312.529 where: short stacking energy: -521.915 Base-Backbone interact. energy: -2.616 local terms energy: -642.717082 where: bonds (distance) C4'-P energy: -121.560 bonds (distance) P-C4' energy: -143.373 flat angles C4'-P-C4' energy: -140.414 flat angles P-C4'-P energy: -90.807 tors. eta vs tors. theta energy: -146.563 Dist. restrs. and SS energy: 3.130 (S_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: 250 Temperature: 1.150000 Total energy: -1660.321646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.321646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.492074 (E_RNA) where: Base-Base interactions energy: -1117.860 where: short stacking energy: -436.956 Base-Backbone interact. energy: -0.459 local terms energy: -551.172825 where: bonds (distance) C4'-P energy: -119.120 bonds (distance) P-C4' energy: -140.570 flat angles C4'-P-C4' energy: -115.377 flat angles P-C4'-P energy: -72.435 tors. eta vs tors. theta energy: -103.672 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1576.104830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.104830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.250539 (E_RNA) where: Base-Base interactions energy: -1076.383 where: short stacking energy: -460.814 Base-Backbone interact. energy: 2.032 local terms energy: -503.899430 where: bonds (distance) C4'-P energy: -104.120 bonds (distance) P-C4' energy: -110.509 flat angles C4'-P-C4' energy: -105.639 flat angles P-C4'-P energy: -72.277 tors. eta vs tors. theta energy: -111.354 Dist. restrs. and SS energy: 2.146 (S_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: 250 Temperature: 1.250000 Total energy: -1490.456538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.456538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.745126 (E_RNA) where: Base-Base interactions energy: -975.437 where: short stacking energy: -416.701 Base-Backbone interact. energy: -4.147 local terms energy: -515.161635 where: bonds (distance) C4'-P energy: -92.150 bonds (distance) P-C4' energy: -115.855 flat angles C4'-P-C4' energy: -120.722 flat angles P-C4'-P energy: -84.814 tors. eta vs tors. theta energy: -101.621 Dist. restrs. and SS energy: 4.289 (S_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: 250 Temperature: 1.300000 Total energy: -1357.779784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.779784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.830702 (E_RNA) where: Base-Base interactions energy: -864.045 where: short stacking energy: -373.799 Base-Backbone interact. energy: 1.426 local terms energy: -502.211640 where: bonds (distance) C4'-P energy: -115.699 bonds (distance) P-C4' energy: -117.991 flat angles C4'-P-C4' energy: -120.305 flat angles P-C4'-P energy: -63.587 tors. eta vs tors. theta energy: -84.630 Dist. restrs. and SS energy: 7.051 (S_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: 250 Temperature: 1.350000 Total energy: -1291.695485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.695485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.835177 (E_RNA) where: Base-Base interactions energy: -851.218 where: short stacking energy: -350.765 Base-Backbone interact. energy: -0.911 local terms energy: -453.706733 where: bonds (distance) C4'-P energy: -118.100 bonds (distance) P-C4' energy: -113.190 flat angles C4'-P-C4' energy: -112.216 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 14.140 (S_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: 251 Temperature: 0.900000 Total energy: -2433.410578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.410578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.480266 (E_RNA) where: Base-Base interactions energy: -1687.535 where: short stacking energy: -717.293 Base-Backbone interact. energy: -4.445 local terms energy: -750.499778 where: bonds (distance) C4'-P energy: -134.575 bonds (distance) P-C4' energy: -132.702 flat angles C4'-P-C4' energy: -151.676 flat angles P-C4'-P energy: -97.468 tors. eta vs tors. theta energy: -234.079 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2323.028998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.028998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.442649 (E_RNA) where: Base-Base interactions energy: -1573.099 where: short stacking energy: -724.722 Base-Backbone interact. energy: -5.297 local terms energy: -748.045930 where: bonds (distance) C4'-P energy: -131.641 bonds (distance) P-C4' energy: -130.589 flat angles C4'-P-C4' energy: -166.016 flat angles P-C4'-P energy: -88.497 tors. eta vs tors. theta energy: -231.303 Dist. restrs. and SS energy: 3.414 (S_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: 251 Temperature: 1.000000 Total energy: -2148.874496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.874496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.632224 (E_RNA) where: Base-Base interactions energy: -1465.209 where: short stacking energy: -604.713 Base-Backbone interact. energy: -1.511 local terms energy: -689.912235 where: bonds (distance) C4'-P energy: -134.036 bonds (distance) P-C4' energy: -145.788 flat angles C4'-P-C4' energy: -146.179 flat angles P-C4'-P energy: -88.099 tors. eta vs tors. theta energy: -175.810 Dist. restrs. and SS energy: 7.758 (S_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: 251 Temperature: 1.050000 Total energy: -2017.711586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.711586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.560532 (E_RNA) where: Base-Base interactions energy: -1350.071 where: short stacking energy: -599.420 Base-Backbone interact. energy: -3.998 local terms energy: -666.491512 where: bonds (distance) C4'-P energy: -121.087 bonds (distance) P-C4' energy: -125.707 flat angles C4'-P-C4' energy: -149.163 flat angles P-C4'-P energy: -92.070 tors. eta vs tors. theta energy: -178.465 Dist. restrs. and SS energy: 2.849 (S_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: 251 Temperature: 1.100000 Total energy: -1900.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.277587 (E_RNA) where: Base-Base interactions energy: -1292.291 where: short stacking energy: -520.970 Base-Backbone interact. energy: -2.724 local terms energy: -607.262581 where: bonds (distance) C4'-P energy: -130.250 bonds (distance) P-C4' energy: -113.407 flat angles C4'-P-C4' energy: -135.559 flat angles P-C4'-P energy: -85.614 tors. eta vs tors. theta energy: -142.432 Dist. restrs. and SS energy: 2.266 (S_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: 251 Temperature: 1.150000 Total energy: -1736.542657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.542657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.915404 (E_RNA) where: Base-Base interactions energy: -1170.859 where: short stacking energy: -479.908 Base-Backbone interact. energy: -2.197 local terms energy: -573.860248 where: bonds (distance) C4'-P energy: -126.355 bonds (distance) P-C4' energy: -119.305 flat angles C4'-P-C4' energy: -128.700 flat angles P-C4'-P energy: -77.359 tors. eta vs tors. theta energy: -122.141 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1600.066123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.066123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.856983 (E_RNA) where: Base-Base interactions energy: -1016.556 where: short stacking energy: -467.335 Base-Backbone interact. energy: -1.540 local terms energy: -585.760950 where: bonds (distance) C4'-P energy: -118.822 bonds (distance) P-C4' energy: -118.667 flat angles C4'-P-C4' energy: -131.214 flat angles P-C4'-P energy: -90.921 tors. eta vs tors. theta energy: -126.137 Dist. restrs. and SS energy: 3.791 (S_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: -1521.925645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.925645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.864427 (E_RNA) where: Base-Base interactions energy: -963.444 where: short stacking energy: -406.653 Base-Backbone interact. energy: 1.684 local terms energy: -565.104078 where: bonds (distance) C4'-P energy: -113.575 bonds (distance) P-C4' energy: -119.852 flat angles C4'-P-C4' energy: -136.138 flat angles P-C4'-P energy: -90.057 tors. eta vs tors. theta energy: -105.482 Dist. restrs. and SS energy: 4.939 (S_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: 251 Temperature: 1.300000 Total energy: -1386.007041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.007041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.449184 (E_RNA) where: Base-Base interactions energy: -895.039 where: short stacking energy: -383.989 Base-Backbone interact. energy: -3.626 local terms energy: -499.784341 where: bonds (distance) C4'-P energy: -89.638 bonds (distance) P-C4' energy: -130.158 flat angles C4'-P-C4' energy: -119.030 flat angles P-C4'-P energy: -75.808 tors. eta vs tors. theta energy: -85.151 Dist. restrs. and SS energy: 12.442 (S_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: 251 Temperature: 1.350000 Total energy: -1277.277954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.277954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.584434 (E_RNA) where: Base-Base interactions energy: -829.482 where: short stacking energy: -332.396 Base-Backbone interact. energy: 0.381 local terms energy: -469.483084 where: bonds (distance) C4'-P energy: -111.754 bonds (distance) P-C4' energy: -117.893 flat angles C4'-P-C4' energy: -120.049 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: 21.306 (S_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: 252 Temperature: 0.900000 Total energy: -2419.969388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.969388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.201029 (E_RNA) where: Base-Base interactions energy: -1669.346 where: short stacking energy: -728.857 Base-Backbone interact. energy: -3.616 local terms energy: -755.238322 where: bonds (distance) C4'-P energy: -123.222 bonds (distance) P-C4' energy: -141.000 flat angles C4'-P-C4' energy: -168.321 flat angles P-C4'-P energy: -105.583 tors. eta vs tors. theta energy: -217.113 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2286.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.214163 (E_RNA) where: Base-Base interactions energy: -1509.923 where: short stacking energy: -673.126 Base-Backbone interact. energy: -3.460 local terms energy: -776.831019 where: bonds (distance) C4'-P energy: -157.661 bonds (distance) P-C4' energy: -140.308 flat angles C4'-P-C4' energy: -159.773 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -219.325 Dist. restrs. and SS energy: 3.620 (S_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: 252 Temperature: 1.000000 Total energy: -2146.215656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.215656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.371727 (E_RNA) where: Base-Base interactions energy: -1463.015 where: short stacking energy: -628.624 Base-Backbone interact. energy: 0.280 local terms energy: -692.637137 where: bonds (distance) C4'-P energy: -131.264 bonds (distance) P-C4' energy: -137.536 flat angles C4'-P-C4' energy: -148.476 flat angles P-C4'-P energy: -89.723 tors. eta vs tors. theta energy: -185.639 Dist. restrs. and SS energy: 9.156 (S_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: -2040.547016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.547016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.320899 (E_RNA) where: Base-Base interactions energy: -1347.886 where: short stacking energy: -568.456 Base-Backbone interact. energy: -2.234 local terms energy: -694.201248 where: bonds (distance) C4'-P energy: -133.659 bonds (distance) P-C4' energy: -128.526 flat angles C4'-P-C4' energy: -151.463 flat angles P-C4'-P energy: -102.945 tors. eta vs tors. theta energy: -177.608 Dist. restrs. and SS energy: 3.774 (S_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: 252 Temperature: 1.100000 Total energy: -1897.171900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.171900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.664657 (E_RNA) where: Base-Base interactions energy: -1267.615 where: short stacking energy: -542.577 Base-Backbone interact. energy: 2.386 local terms energy: -634.436420 where: bonds (distance) C4'-P energy: -136.034 bonds (distance) P-C4' energy: -107.494 flat angles C4'-P-C4' energy: -148.553 flat angles P-C4'-P energy: -96.995 tors. eta vs tors. theta energy: -145.361 Dist. restrs. and SS energy: 2.493 (S_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: 252 Temperature: 1.150000 Total energy: -1753.337190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.337190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.595935 (E_RNA) where: Base-Base interactions energy: -1155.049 where: short stacking energy: -481.326 Base-Backbone interact. energy: 0.929 local terms energy: -612.476470 where: bonds (distance) C4'-P energy: -131.916 bonds (distance) P-C4' energy: -118.724 flat angles C4'-P-C4' energy: -147.277 flat angles P-C4'-P energy: -80.882 tors. eta vs tors. theta energy: -133.676 Dist. restrs. and SS energy: 13.259 (S_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: 252 Temperature: 1.200000 Total energy: -1570.653354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.653354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.384176 (E_RNA) where: Base-Base interactions energy: -1022.214 where: short stacking energy: -431.286 Base-Backbone interact. energy: 4.386 local terms energy: -556.556302 where: bonds (distance) C4'-P energy: -112.850 bonds (distance) P-C4' energy: -114.444 flat angles C4'-P-C4' energy: -122.312 flat angles P-C4'-P energy: -95.462 tors. eta vs tors. theta energy: -111.489 Dist. restrs. and SS energy: 3.731 (S_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: -1537.804739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.804739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.906039 (E_RNA) where: Base-Base interactions energy: -1031.661 where: short stacking energy: -431.699 Base-Backbone interact. energy: -2.655 local terms energy: -506.590387 where: bonds (distance) C4'-P energy: -86.076 bonds (distance) P-C4' energy: -114.461 flat angles C4'-P-C4' energy: -127.849 flat angles P-C4'-P energy: -70.823 tors. eta vs tors. theta energy: -107.381 Dist. restrs. and SS energy: 3.101 (S_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: 252 Temperature: 1.300000 Total energy: -1363.841978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.841978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.229533 (E_RNA) where: Base-Base interactions energy: -898.886 where: short stacking energy: -382.613 Base-Backbone interact. energy: 1.053 local terms energy: -472.395762 where: bonds (distance) C4'-P energy: -94.807 bonds (distance) P-C4' energy: -125.839 flat angles C4'-P-C4' energy: -107.493 flat angles P-C4'-P energy: -51.039 tors. eta vs tors. theta energy: -93.219 Dist. restrs. and SS energy: 6.388 (S_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: -1296.623733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.623733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.970896 (E_RNA) where: Base-Base interactions energy: -829.263 where: short stacking energy: -326.783 Base-Backbone interact. energy: 0.459 local terms energy: -476.166558 where: bonds (distance) C4'-P energy: -116.133 bonds (distance) P-C4' energy: -117.904 flat angles C4'-P-C4' energy: -116.509 flat angles P-C4'-P energy: -54.676 tors. eta vs tors. theta energy: -70.944 Dist. restrs. and SS energy: 8.347 (S_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: 253 Temperature: 0.900000 Total energy: -2450.197492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.197492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.985293 (E_RNA) where: Base-Base interactions energy: -1661.072 where: short stacking energy: -703.939 Base-Backbone interact. energy: 5.654 local terms energy: -802.567126 where: bonds (distance) C4'-P energy: -143.974 bonds (distance) P-C4' energy: -149.686 flat angles C4'-P-C4' energy: -164.232 flat angles P-C4'-P energy: -117.074 tors. eta vs tors. theta energy: -227.602 Dist. restrs. and SS energy: 7.788 (S_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: 253 Temperature: 0.950000 Total energy: -2333.284151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.284151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.431955 (E_RNA) where: Base-Base interactions energy: -1566.128 where: short stacking energy: -690.783 Base-Backbone interact. energy: -3.135 local terms energy: -768.168216 where: bonds (distance) C4'-P energy: -136.398 bonds (distance) P-C4' energy: -141.409 flat angles C4'-P-C4' energy: -148.294 flat angles P-C4'-P energy: -120.140 tors. eta vs tors. theta energy: -221.926 Dist. restrs. and SS energy: 4.148 (S_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: 253 Temperature: 1.000000 Total energy: -2127.548549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.548549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.814095 (E_RNA) where: Base-Base interactions energy: -1454.157 where: short stacking energy: -624.361 Base-Backbone interact. energy: -2.287 local terms energy: -677.369852 where: bonds (distance) C4'-P energy: -120.827 bonds (distance) P-C4' energy: -121.623 flat angles C4'-P-C4' energy: -145.623 flat angles P-C4'-P energy: -102.155 tors. eta vs tors. theta energy: -187.141 Dist. restrs. and SS energy: 6.266 (S_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: 253 Temperature: 1.050000 Total energy: -2024.123768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.123768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.742907 (E_RNA) where: Base-Base interactions energy: -1353.562 where: short stacking energy: -577.661 Base-Backbone interact. energy: 0.518 local terms energy: -672.699293 where: bonds (distance) C4'-P energy: -105.020 bonds (distance) P-C4' energy: -131.545 flat angles C4'-P-C4' energy: -148.305 flat angles P-C4'-P energy: -108.775 tors. eta vs tors. theta energy: -179.054 Dist. restrs. and SS energy: 1.619 (S_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: 253 Temperature: 1.100000 Total energy: -1912.236117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.236117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.410234 (E_RNA) where: Base-Base interactions energy: -1292.568 where: short stacking energy: -525.770 Base-Backbone interact. energy: -5.004 local terms energy: -617.838276 where: bonds (distance) C4'-P energy: -106.088 bonds (distance) P-C4' energy: -106.320 flat angles C4'-P-C4' energy: -153.398 flat angles P-C4'-P energy: -97.961 tors. eta vs tors. theta energy: -154.072 Dist. restrs. and SS energy: 3.174 (S_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: 253 Temperature: 1.150000 Total energy: -1727.329809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.329809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.089420 (E_RNA) where: Base-Base interactions energy: -1146.279 where: short stacking energy: -458.014 Base-Backbone interact. energy: 2.530 local terms energy: -593.339846 where: bonds (distance) C4'-P energy: -119.336 bonds (distance) P-C4' energy: -124.134 flat angles C4'-P-C4' energy: -140.322 flat angles P-C4'-P energy: -96.901 tors. eta vs tors. theta energy: -112.647 Dist. restrs. and SS energy: 9.760 (S_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: 253 Temperature: 1.200000 Total energy: -1570.086617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.406786 (E_RNA) where: Base-Base interactions energy: -1041.831 where: short stacking energy: -481.133 Base-Backbone interact. energy: -1.847 local terms energy: -529.728882 where: bonds (distance) C4'-P energy: -106.334 bonds (distance) P-C4' energy: -108.242 flat angles C4'-P-C4' energy: -130.368 flat angles P-C4'-P energy: -64.423 tors. eta vs tors. theta energy: -120.362 Dist. restrs. and SS energy: 3.320 (S_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: 253 Temperature: 1.250000 Total energy: -1526.611034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.611034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.214420 (E_RNA) where: Base-Base interactions energy: -997.521 where: short stacking energy: -394.922 Base-Backbone interact. energy: 4.368 local terms energy: -535.061408 where: bonds (distance) C4'-P energy: -111.983 bonds (distance) P-C4' energy: -126.888 flat angles C4'-P-C4' energy: -116.319 flat angles P-C4'-P energy: -77.727 tors. eta vs tors. theta energy: -102.144 Dist. restrs. and SS energy: 1.603 (S_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: 253 Temperature: 1.300000 Total energy: -1343.511163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.511163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.949713 (E_RNA) where: Base-Base interactions energy: -868.222 where: short stacking energy: -362.782 Base-Backbone interact. energy: 1.443 local terms energy: -485.170276 where: bonds (distance) C4'-P energy: -109.993 bonds (distance) P-C4' energy: -108.434 flat angles C4'-P-C4' energy: -109.247 flat angles P-C4'-P energy: -72.776 tors. eta vs tors. theta energy: -84.720 Dist. restrs. and SS energy: 8.439 (S_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: -1228.099692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.099692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.030099 (E_RNA) where: Base-Base interactions energy: -839.568 where: short stacking energy: -348.854 Base-Backbone interact. energy: -0.924 local terms energy: -405.538699 where: bonds (distance) C4'-P energy: -94.126 bonds (distance) P-C4' energy: -89.018 flat angles C4'-P-C4' energy: -94.056 flat angles P-C4'-P energy: -58.071 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 17.930 (S_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: 254 Temperature: 0.900000 Total energy: -2427.878859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.878859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.314820 (E_RNA) where: Base-Base interactions energy: -1660.663 where: short stacking energy: -712.023 Base-Backbone interact. energy: -4.024 local terms energy: -772.627705 where: bonds (distance) C4'-P energy: -133.638 bonds (distance) P-C4' energy: -146.539 flat angles C4'-P-C4' energy: -155.491 flat angles P-C4'-P energy: -117.524 tors. eta vs tors. theta energy: -219.435 Dist. restrs. and SS energy: 9.436 (S_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: 254 Temperature: 0.950000 Total energy: -2324.314456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.314456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.440420 (E_RNA) where: Base-Base interactions energy: -1563.852 where: short stacking energy: -708.893 Base-Backbone interact. energy: -3.203 local terms energy: -761.385386 where: bonds (distance) C4'-P energy: -143.096 bonds (distance) P-C4' energy: -119.729 flat angles C4'-P-C4' energy: -163.254 flat angles P-C4'-P energy: -110.889 tors. eta vs tors. theta energy: -224.418 Dist. restrs. and SS energy: 4.126 (S_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: 254 Temperature: 1.000000 Total energy: -2159.357241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.357241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.647724 (E_RNA) where: Base-Base interactions energy: -1479.186 where: short stacking energy: -619.252 Base-Backbone interact. energy: -3.549 local terms energy: -685.911937 where: bonds (distance) C4'-P energy: -118.263 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -153.197 flat angles P-C4'-P energy: -101.649 tors. eta vs tors. theta energy: -179.225 Dist. restrs. and SS energy: 9.290 (S_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: 254 Temperature: 1.050000 Total energy: -2035.106935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.106935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.917287 (E_RNA) where: Base-Base interactions energy: -1382.603 where: short stacking energy: -609.231 Base-Backbone interact. energy: 0.594 local terms energy: -653.908312 where: bonds (distance) C4'-P energy: -106.486 bonds (distance) P-C4' energy: -124.222 flat angles C4'-P-C4' energy: -146.083 flat angles P-C4'-P energy: -93.641 tors. eta vs tors. theta energy: -183.477 Dist. restrs. and SS energy: 0.810 (S_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: 254 Temperature: 1.100000 Total energy: -1908.585748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.585748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.130075 (E_RNA) where: Base-Base interactions energy: -1322.429 where: short stacking energy: -545.394 Base-Backbone interact. energy: -1.377 local terms energy: -589.324808 where: bonds (distance) C4'-P energy: -110.747 bonds (distance) P-C4' energy: -113.388 flat angles C4'-P-C4' energy: -129.147 flat angles P-C4'-P energy: -86.712 tors. eta vs tors. theta energy: -149.332 Dist. restrs. and SS energy: 4.544 (S_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: 254 Temperature: 1.150000 Total energy: -1720.224103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.224103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.778398 (E_RNA) where: Base-Base interactions energy: -1171.255 where: short stacking energy: -456.297 Base-Backbone interact. energy: 1.619 local terms energy: -560.142033 where: bonds (distance) C4'-P energy: -107.301 bonds (distance) P-C4' energy: -118.123 flat angles C4'-P-C4' energy: -120.446 flat angles P-C4'-P energy: -85.828 tors. eta vs tors. theta energy: -128.444 Dist. restrs. and SS energy: 9.554 (S_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: 254 Temperature: 1.200000 Total energy: -1591.399333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.399333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.395126 (E_RNA) where: Base-Base interactions energy: -1012.053 where: short stacking energy: -436.666 Base-Backbone interact. energy: 0.955 local terms energy: -582.297318 where: bonds (distance) C4'-P energy: -124.531 bonds (distance) P-C4' energy: -114.572 flat angles C4'-P-C4' energy: -124.833 flat angles P-C4'-P energy: -95.606 tors. eta vs tors. theta energy: -122.754 Dist. restrs. and SS energy: 1.996 (S_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: 254 Temperature: 1.250000 Total energy: -1504.794758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.794758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.819100 (E_RNA) where: Base-Base interactions energy: -978.284 where: short stacking energy: -434.075 Base-Backbone interact. energy: -0.863 local terms energy: -530.671880 where: bonds (distance) C4'-P energy: -122.553 bonds (distance) P-C4' energy: -110.663 flat angles C4'-P-C4' energy: -115.393 flat angles P-C4'-P energy: -76.879 tors. eta vs tors. theta energy: -105.182 Dist. restrs. and SS energy: 5.024 (S_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: 254 Temperature: 1.300000 Total energy: -1352.668187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.668187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.597543 (E_RNA) where: Base-Base interactions energy: -880.817 where: short stacking energy: -370.598 Base-Backbone interact. energy: 3.856 local terms energy: -493.637272 where: bonds (distance) C4'-P energy: -80.366 bonds (distance) P-C4' energy: -132.523 flat angles C4'-P-C4' energy: -121.035 flat angles P-C4'-P energy: -66.477 tors. eta vs tors. theta energy: -93.237 Dist. restrs. and SS energy: 17.929 (S_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: 254 Temperature: 1.350000 Total energy: -1254.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.600712 (E_RNA) where: Base-Base interactions energy: -816.580 where: short stacking energy: -340.771 Base-Backbone interact. energy: -3.213 local terms energy: -443.807951 where: bonds (distance) C4'-P energy: -118.251 bonds (distance) P-C4' energy: -100.203 flat angles C4'-P-C4' energy: -100.842 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: 9.058 (S_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: 255 Temperature: 0.900000 Total energy: -2395.051032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.051032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.974937 (E_RNA) where: Base-Base interactions energy: -1642.960 where: short stacking energy: -673.327 Base-Backbone interact. energy: -1.033 local terms energy: -760.981198 where: bonds (distance) C4'-P energy: -140.589 bonds (distance) P-C4' energy: -142.991 flat angles C4'-P-C4' energy: -163.858 flat angles P-C4'-P energy: -106.683 tors. eta vs tors. theta energy: -206.861 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2307.670297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.670297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.432121 (E_RNA) where: Base-Base interactions energy: -1562.431 where: short stacking energy: -716.280 Base-Backbone interact. energy: -0.572 local terms energy: -749.428615 where: bonds (distance) C4'-P energy: -136.937 bonds (distance) P-C4' energy: -137.117 flat angles C4'-P-C4' energy: -157.968 flat angles P-C4'-P energy: -105.697 tors. eta vs tors. theta energy: -211.708 Dist. restrs. and SS energy: 4.762 (S_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: 255 Temperature: 1.000000 Total energy: -2201.110264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.110264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.315253 (E_RNA) where: Base-Base interactions energy: -1489.915 where: short stacking energy: -641.067 Base-Backbone interact. energy: -5.571 local terms energy: -712.829101 where: bonds (distance) C4'-P energy: -121.476 bonds (distance) P-C4' energy: -131.034 flat angles C4'-P-C4' energy: -152.612 flat angles P-C4'-P energy: -105.284 tors. eta vs tors. theta energy: -202.423 Dist. restrs. and SS energy: 7.205 (S_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: 255 Temperature: 1.050000 Total energy: -2083.835329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.835329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.778650 (E_RNA) where: Base-Base interactions energy: -1378.716 where: short stacking energy: -599.461 Base-Backbone interact. energy: -2.134 local terms energy: -704.928386 where: bonds (distance) C4'-P energy: -132.483 bonds (distance) P-C4' energy: -137.344 flat angles C4'-P-C4' energy: -144.985 flat angles P-C4'-P energy: -98.946 tors. eta vs tors. theta energy: -191.170 Dist. restrs. and SS energy: 1.943 (S_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: 255 Temperature: 1.100000 Total energy: -1931.845846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.845846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.114540 (E_RNA) where: Base-Base interactions energy: -1303.919 where: short stacking energy: -572.944 Base-Backbone interact. energy: -0.116 local terms energy: -630.078990 where: bonds (distance) C4'-P energy: -104.966 bonds (distance) P-C4' energy: -112.960 flat angles C4'-P-C4' energy: -144.706 flat angles P-C4'-P energy: -95.115 tors. eta vs tors. theta energy: -172.333 Dist. restrs. and SS energy: 2.269 (S_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: 255 Temperature: 1.150000 Total energy: -1683.973881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.973881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.671541 (E_RNA) where: Base-Base interactions energy: -1139.186 where: short stacking energy: -471.665 Base-Backbone interact. energy: 6.090 local terms energy: -560.575731 where: bonds (distance) C4'-P energy: -105.389 bonds (distance) P-C4' energy: -119.990 flat angles C4'-P-C4' energy: -133.343 flat angles P-C4'-P energy: -69.259 tors. eta vs tors. theta energy: -132.595 Dist. restrs. and SS energy: 9.698 (S_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: 255 Temperature: 1.200000 Total energy: -1583.823555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.823555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.258531 (E_RNA) where: Base-Base interactions energy: -1056.298 where: short stacking energy: -457.927 Base-Backbone interact. energy: -1.119 local terms energy: -530.842110 where: bonds (distance) C4'-P energy: -109.754 bonds (distance) P-C4' energy: -108.718 flat angles C4'-P-C4' energy: -115.509 flat angles P-C4'-P energy: -72.777 tors. eta vs tors. theta energy: -124.084 Dist. restrs. and SS energy: 4.435 (S_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: 255 Temperature: 1.250000 Total energy: -1525.085182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.085182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.568980 (E_RNA) where: Base-Base interactions energy: -962.528 where: short stacking energy: -378.196 Base-Backbone interact. energy: -1.760 local terms energy: -567.280386 where: bonds (distance) C4'-P energy: -130.714 bonds (distance) P-C4' energy: -121.500 flat angles C4'-P-C4' energy: -137.391 flat angles P-C4'-P energy: -85.760 tors. eta vs tors. theta energy: -91.916 Dist. restrs. and SS energy: 6.484 (S_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: 255 Temperature: 1.300000 Total energy: -1401.571077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.571077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.161031 (E_RNA) where: Base-Base interactions energy: -918.525 where: short stacking energy: -406.897 Base-Backbone interact. energy: 5.394 local terms energy: -500.029693 where: bonds (distance) C4'-P energy: -96.768 bonds (distance) P-C4' energy: -117.793 flat angles C4'-P-C4' energy: -127.507 flat angles P-C4'-P energy: -64.695 tors. eta vs tors. theta energy: -93.267 Dist. restrs. and SS energy: 11.590 (S_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: 255 Temperature: 1.350000 Total energy: -1305.254777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.254777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.695857 (E_RNA) where: Base-Base interactions energy: -862.576 where: short stacking energy: -337.632 Base-Backbone interact. energy: 1.116 local terms energy: -452.235906 where: bonds (distance) C4'-P energy: -96.359 bonds (distance) P-C4' energy: -113.335 flat angles C4'-P-C4' energy: -110.537 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: 8.441 (S_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: 256 Temperature: 0.900000 Total energy: -2425.585111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.585111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.101806 (E_RNA) where: Base-Base interactions energy: -1674.596 where: short stacking energy: -709.077 Base-Backbone interact. energy: -0.621 local terms energy: -759.885356 where: bonds (distance) C4'-P energy: -145.342 bonds (distance) P-C4' energy: -141.731 flat angles C4'-P-C4' energy: -150.124 flat angles P-C4'-P energy: -105.796 tors. eta vs tors. theta energy: -216.892 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2310.525904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.525904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.580451 (E_RNA) where: Base-Base interactions energy: -1544.219 where: short stacking energy: -700.788 Base-Backbone interact. energy: -3.808 local terms energy: -767.553365 where: bonds (distance) C4'-P energy: -129.648 bonds (distance) P-C4' energy: -138.883 flat angles C4'-P-C4' energy: -158.651 flat angles P-C4'-P energy: -112.783 tors. eta vs tors. theta energy: -227.588 Dist. restrs. and SS energy: 5.055 (S_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: 256 Temperature: 1.000000 Total energy: -2161.676080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.676080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.612048 (E_RNA) where: Base-Base interactions energy: -1465.016 where: short stacking energy: -593.567 Base-Backbone interact. energy: 0.865 local terms energy: -705.461591 where: bonds (distance) C4'-P energy: -134.592 bonds (distance) P-C4' energy: -137.301 flat angles C4'-P-C4' energy: -147.737 flat angles P-C4'-P energy: -105.783 tors. eta vs tors. theta energy: -180.049 Dist. restrs. and SS energy: 7.936 (S_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: 256 Temperature: 1.050000 Total energy: -2062.353512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.353512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.593406 (E_RNA) where: Base-Base interactions energy: -1370.596 where: short stacking energy: -625.688 Base-Backbone interact. energy: -2.924 local terms energy: -690.073056 where: bonds (distance) C4'-P energy: -130.856 bonds (distance) P-C4' energy: -134.089 flat angles C4'-P-C4' energy: -146.567 flat angles P-C4'-P energy: -82.911 tors. eta vs tors. theta energy: -195.650 Dist. restrs. and SS energy: 1.240 (S_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: 256 Temperature: 1.100000 Total energy: -1943.220121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.220121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.276180 (E_RNA) where: Base-Base interactions energy: -1274.396 where: short stacking energy: -542.862 Base-Backbone interact. energy: -2.938 local terms energy: -668.942169 where: bonds (distance) C4'-P energy: -132.483 bonds (distance) P-C4' energy: -144.867 flat angles C4'-P-C4' energy: -141.129 flat angles P-C4'-P energy: -91.080 tors. eta vs tors. theta energy: -159.383 Dist. restrs. and SS energy: 3.056 (S_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: 256 Temperature: 1.150000 Total energy: -1728.474037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.474037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.312445 (E_RNA) where: Base-Base interactions energy: -1164.920 where: short stacking energy: -498.469 Base-Backbone interact. energy: -1.852 local terms energy: -572.540172 where: bonds (distance) C4'-P energy: -97.737 bonds (distance) P-C4' energy: -132.742 flat angles C4'-P-C4' energy: -130.303 flat angles P-C4'-P energy: -79.859 tors. eta vs tors. theta energy: -131.899 Dist. restrs. and SS energy: 10.838 (S_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: 256 Temperature: 1.200000 Total energy: -1554.123915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.123915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.943627 (E_RNA) where: Base-Base interactions energy: -1015.384 where: short stacking energy: -439.669 Base-Backbone interact. energy: 2.757 local terms energy: -550.315889 where: bonds (distance) C4'-P energy: -116.481 bonds (distance) P-C4' energy: -126.898 flat angles C4'-P-C4' energy: -110.668 flat angles P-C4'-P energy: -79.587 tors. eta vs tors. theta energy: -116.682 Dist. restrs. and SS energy: 8.820 (S_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: 256 Temperature: 1.250000 Total energy: -1541.894636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.894636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.409788 (E_RNA) where: Base-Base interactions energy: -989.656 where: short stacking energy: -403.229 Base-Backbone interact. energy: 0.166 local terms energy: -556.919944 where: bonds (distance) C4'-P energy: -113.132 bonds (distance) P-C4' energy: -120.038 flat angles C4'-P-C4' energy: -130.461 flat angles P-C4'-P energy: -95.216 tors. eta vs tors. theta energy: -98.072 Dist. restrs. and SS energy: 4.515 (S_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: 256 Temperature: 1.300000 Total energy: -1436.546506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.546506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.648922 (E_RNA) where: Base-Base interactions energy: -932.638 where: short stacking energy: -393.194 Base-Backbone interact. energy: 3.700 local terms energy: -515.710911 where: bonds (distance) C4'-P energy: -113.646 bonds (distance) P-C4' energy: -117.094 flat angles C4'-P-C4' energy: -111.561 flat angles P-C4'-P energy: -65.452 tors. eta vs tors. theta energy: -107.958 Dist. restrs. and SS energy: 8.102 (S_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: 256 Temperature: 1.350000 Total energy: -1273.937204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.937204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.787480 (E_RNA) where: Base-Base interactions energy: -836.205 where: short stacking energy: -374.331 Base-Backbone interact. energy: 1.571 local terms energy: -449.153919 where: bonds (distance) C4'-P energy: -109.693 bonds (distance) P-C4' energy: -103.948 flat angles C4'-P-C4' energy: -113.777 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: 9.850 (S_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: 257 Temperature: 0.900000 Total energy: -2438.415482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.415482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.594663 (E_RNA) where: Base-Base interactions energy: -1671.101 where: short stacking energy: -704.193 Base-Backbone interact. energy: -4.089 local terms energy: -772.405002 where: bonds (distance) C4'-P energy: -143.840 bonds (distance) P-C4' energy: -147.538 flat angles C4'-P-C4' energy: -163.433 flat angles P-C4'-P energy: -95.290 tors. eta vs tors. theta energy: -222.304 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2355.129893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.129893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.929012 (E_RNA) where: Base-Base interactions energy: -1583.640 where: short stacking energy: -697.261 Base-Backbone interact. energy: -3.292 local terms energy: -772.996192 where: bonds (distance) C4'-P energy: -145.135 bonds (distance) P-C4' energy: -142.581 flat angles C4'-P-C4' energy: -157.680 flat angles P-C4'-P energy: -110.828 tors. eta vs tors. theta energy: -216.772 Dist. restrs. and SS energy: 4.799 (S_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: -2150.213962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.213962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.026136 (E_RNA) where: Base-Base interactions energy: -1463.343 where: short stacking energy: -616.133 Base-Backbone interact. energy: -2.264 local terms energy: -694.418620 where: bonds (distance) C4'-P energy: -123.199 bonds (distance) P-C4' energy: -136.157 flat angles C4'-P-C4' energy: -153.121 flat angles P-C4'-P energy: -91.413 tors. eta vs tors. theta energy: -190.528 Dist. restrs. and SS energy: 9.812 (S_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: 257 Temperature: 1.050000 Total energy: -2069.586916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.586916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.505793 (E_RNA) where: Base-Base interactions energy: -1398.004 where: short stacking energy: -629.965 Base-Backbone interact. energy: 3.019 local terms energy: -677.520819 where: bonds (distance) C4'-P energy: -128.681 bonds (distance) P-C4' energy: -124.040 flat angles C4'-P-C4' energy: -137.774 flat angles P-C4'-P energy: -90.453 tors. eta vs tors. theta energy: -196.573 Dist. restrs. and SS energy: 2.919 (S_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: 257 Temperature: 1.100000 Total energy: -1940.818661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.818661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.815139 (E_RNA) where: Base-Base interactions energy: -1340.128 where: short stacking energy: -586.041 Base-Backbone interact. energy: -3.482 local terms energy: -602.204484 where: bonds (distance) C4'-P energy: -104.466 bonds (distance) P-C4' energy: -121.821 flat angles C4'-P-C4' energy: -133.021 flat angles P-C4'-P energy: -91.474 tors. eta vs tors. theta energy: -151.422 Dist. restrs. and SS energy: 4.996 (S_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: 257 Temperature: 1.150000 Total energy: -1713.030800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.030800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.974420 (E_RNA) where: Base-Base interactions energy: -1127.813 where: short stacking energy: -483.818 Base-Backbone interact. energy: 3.773 local terms energy: -601.934562 where: bonds (distance) C4'-P energy: -119.792 bonds (distance) P-C4' energy: -129.060 flat angles C4'-P-C4' energy: -124.838 flat angles P-C4'-P energy: -90.967 tors. eta vs tors. theta energy: -137.278 Dist. restrs. and SS energy: 12.944 (S_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: 257 Temperature: 1.200000 Total energy: -1559.814198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.814198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.878111 (E_RNA) where: Base-Base interactions energy: -1035.488 where: short stacking energy: -434.771 Base-Backbone interact. energy: -1.135 local terms energy: -528.254861 where: bonds (distance) C4'-P energy: -107.328 bonds (distance) P-C4' energy: -101.202 flat angles C4'-P-C4' energy: -119.219 flat angles P-C4'-P energy: -75.317 tors. eta vs tors. theta energy: -125.189 Dist. restrs. and SS energy: 5.064 (S_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: -1534.294219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.294219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.039050 (E_RNA) where: Base-Base interactions energy: -1012.023 where: short stacking energy: -429.974 Base-Backbone interact. energy: 0.930 local terms energy: -525.946287 where: bonds (distance) C4'-P energy: -102.842 bonds (distance) P-C4' energy: -117.702 flat angles C4'-P-C4' energy: -124.369 flat angles P-C4'-P energy: -70.912 tors. eta vs tors. theta energy: -110.121 Dist. restrs. and SS energy: 2.745 (S_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: 257 Temperature: 1.300000 Total energy: -1404.637861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.637861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.781750 (E_RNA) where: Base-Base interactions energy: -918.316 where: short stacking energy: -394.625 Base-Backbone interact. energy: 2.126 local terms energy: -494.591685 where: bonds (distance) C4'-P energy: -113.771 bonds (distance) P-C4' energy: -110.991 flat angles C4'-P-C4' energy: -109.081 flat angles P-C4'-P energy: -65.197 tors. eta vs tors. theta energy: -95.551 Dist. restrs. and SS energy: 6.144 (S_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: 257 Temperature: 1.350000 Total energy: -1157.865346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.865346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.086726 (E_RNA) where: Base-Base interactions energy: -740.520 where: short stacking energy: -317.818 Base-Backbone interact. energy: 2.157 local terms energy: -443.724322 where: bonds (distance) C4'-P energy: -104.847 bonds (distance) P-C4' energy: -102.648 flat angles C4'-P-C4' energy: -110.685 flat angles P-C4'-P energy: -58.327 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 24.221 (S_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: 258 Temperature: 0.900000 Total energy: -2414.671511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.671511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.864544 (E_RNA) where: Base-Base interactions energy: -1668.937 where: short stacking energy: -706.283 Base-Backbone interact. energy: -1.621 local terms energy: -752.307266 where: bonds (distance) C4'-P energy: -130.455 bonds (distance) P-C4' energy: -145.251 flat angles C4'-P-C4' energy: -140.467 flat angles P-C4'-P energy: -115.041 tors. eta vs tors. theta energy: -221.093 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2305.819236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.819236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.713952 (E_RNA) where: Base-Base interactions energy: -1542.920 where: short stacking energy: -682.334 Base-Backbone interact. energy: -4.031 local terms energy: -762.763262 where: bonds (distance) C4'-P energy: -141.498 bonds (distance) P-C4' energy: -131.736 flat angles C4'-P-C4' energy: -165.171 flat angles P-C4'-P energy: -105.761 tors. eta vs tors. theta energy: -218.598 Dist. restrs. and SS energy: 3.895 (S_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: -2174.682964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.682964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.542439 (E_RNA) where: Base-Base interactions energy: -1483.849 where: short stacking energy: -611.076 Base-Backbone interact. energy: -5.096 local terms energy: -691.596795 where: bonds (distance) C4'-P energy: -127.553 bonds (distance) P-C4' energy: -129.395 flat angles C4'-P-C4' energy: -153.578 flat angles P-C4'-P energy: -91.233 tors. eta vs tors. theta energy: -189.838 Dist. restrs. and SS energy: 5.859 (S_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: 258 Temperature: 1.050000 Total energy: -2087.427106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.427106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.353507 (E_RNA) where: Base-Base interactions energy: -1375.627 where: short stacking energy: -626.220 Base-Backbone interact. energy: -1.968 local terms energy: -712.758684 where: bonds (distance) C4'-P energy: -117.559 bonds (distance) P-C4' energy: -133.127 flat angles C4'-P-C4' energy: -157.658 flat angles P-C4'-P energy: -102.154 tors. eta vs tors. theta energy: -202.261 Dist. restrs. and SS energy: 2.926 (S_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: 258 Temperature: 1.100000 Total energy: -1953.953136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.953136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.172249 (E_RNA) where: Base-Base interactions energy: -1314.380 where: short stacking energy: -579.518 Base-Backbone interact. energy: 0.185 local terms energy: -642.977256 where: bonds (distance) C4'-P energy: -130.804 bonds (distance) P-C4' energy: -114.496 flat angles C4'-P-C4' energy: -153.458 flat angles P-C4'-P energy: -74.070 tors. eta vs tors. theta energy: -170.149 Dist. restrs. and SS energy: 3.219 (S_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: 258 Temperature: 1.150000 Total energy: -1667.933154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.933154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.543573 (E_RNA) where: Base-Base interactions energy: -1130.997 where: short stacking energy: -477.450 Base-Backbone interact. energy: 0.045 local terms energy: -546.591857 where: bonds (distance) C4'-P energy: -95.166 bonds (distance) P-C4' energy: -117.478 flat angles C4'-P-C4' energy: -134.250 flat angles P-C4'-P energy: -83.210 tors. eta vs tors. theta energy: -116.488 Dist. restrs. and SS energy: 9.610 (S_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: 258 Temperature: 1.200000 Total energy: -1617.901663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.901663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.470551 (E_RNA) where: Base-Base interactions energy: -1029.895 where: short stacking energy: -444.936 Base-Backbone interact. energy: -3.495 local terms energy: -590.080383 where: bonds (distance) C4'-P energy: -119.109 bonds (distance) P-C4' energy: -133.345 flat angles C4'-P-C4' energy: -128.479 flat angles P-C4'-P energy: -80.782 tors. eta vs tors. theta energy: -128.366 Dist. restrs. and SS energy: 5.569 (S_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: -1506.665714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.665714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.860138 (E_RNA) where: Base-Base interactions energy: -993.956 where: short stacking energy: -435.786 Base-Backbone interact. energy: -1.373 local terms energy: -513.530711 where: bonds (distance) C4'-P energy: -114.786 bonds (distance) P-C4' energy: -119.627 flat angles C4'-P-C4' energy: -117.873 flat angles P-C4'-P energy: -65.675 tors. eta vs tors. theta energy: -95.570 Dist. restrs. and SS energy: 2.194 (S_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: -1387.220784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.220784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.508562 (E_RNA) where: Base-Base interactions energy: -930.409 where: short stacking energy: -401.756 Base-Backbone interact. energy: -2.984 local terms energy: -466.115628 where: bonds (distance) C4'-P energy: -81.436 bonds (distance) P-C4' energy: -104.333 flat angles C4'-P-C4' energy: -112.116 flat angles P-C4'-P energy: -70.910 tors. eta vs tors. theta energy: -97.321 Dist. restrs. and SS energy: 12.288 (S_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: 258 Temperature: 1.350000 Total energy: -1109.340730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.340730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.719806 (E_RNA) where: Base-Base interactions energy: -703.477 where: short stacking energy: -287.919 Base-Backbone interact. energy: -2.134 local terms energy: -430.108271 where: bonds (distance) C4'-P energy: -101.272 bonds (distance) P-C4' energy: -111.045 flat angles C4'-P-C4' energy: -126.040 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 26.379 (S_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: 259 Temperature: 0.900000 Total energy: -2402.569045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.569045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.187409 (E_RNA) where: Base-Base interactions energy: -1650.389 where: short stacking energy: -703.821 Base-Backbone interact. energy: -5.126 local terms energy: -757.671827 where: bonds (distance) C4'-P energy: -141.721 bonds (distance) P-C4' energy: -135.284 flat angles C4'-P-C4' energy: -160.595 flat angles P-C4'-P energy: -114.393 tors. eta vs tors. theta energy: -205.679 Dist. restrs. and SS energy: 10.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2287.933299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.933299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.261986 (E_RNA) where: Base-Base interactions energy: -1543.200 where: short stacking energy: -684.791 Base-Backbone interact. energy: -3.188 local terms energy: -745.874455 where: bonds (distance) C4'-P energy: -136.299 bonds (distance) P-C4' energy: -142.195 flat angles C4'-P-C4' energy: -153.257 flat angles P-C4'-P energy: -97.177 tors. eta vs tors. theta energy: -216.945 Dist. restrs. and SS energy: 4.329 (S_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: -2187.613885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.613885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.659649 (E_RNA) where: Base-Base interactions energy: -1500.326 where: short stacking energy: -615.388 Base-Backbone interact. energy: -6.305 local terms energy: -687.028943 where: bonds (distance) C4'-P energy: -134.630 bonds (distance) P-C4' energy: -135.368 flat angles C4'-P-C4' energy: -140.084 flat angles P-C4'-P energy: -95.706 tors. eta vs tors. theta energy: -181.241 Dist. restrs. and SS energy: 6.046 (S_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: 259 Temperature: 1.050000 Total energy: -2053.663763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.663763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.666325 (E_RNA) where: Base-Base interactions energy: -1370.552 where: short stacking energy: -600.053 Base-Backbone interact. energy: -1.906 local terms energy: -683.208472 where: bonds (distance) C4'-P energy: -123.068 bonds (distance) P-C4' energy: -129.947 flat angles C4'-P-C4' energy: -155.818 flat angles P-C4'-P energy: -78.778 tors. eta vs tors. theta energy: -195.598 Dist. restrs. and SS energy: 2.003 (S_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: 259 Temperature: 1.100000 Total energy: -1903.468298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.468298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.453026 (E_RNA) where: Base-Base interactions energy: -1254.124 where: short stacking energy: -543.158 Base-Backbone interact. energy: -0.912 local terms energy: -650.416325 where: bonds (distance) C4'-P energy: -122.930 bonds (distance) P-C4' energy: -130.260 flat angles C4'-P-C4' energy: -153.008 flat angles P-C4'-P energy: -85.034 tors. eta vs tors. theta energy: -159.184 Dist. restrs. and SS energy: 1.985 (S_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: 259 Temperature: 1.150000 Total energy: -1694.415013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.415013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.013751 (E_RNA) where: Base-Base interactions energy: -1124.799 where: short stacking energy: -500.595 Base-Backbone interact. energy: 7.854 local terms energy: -581.068645 where: bonds (distance) C4'-P energy: -102.255 bonds (distance) P-C4' energy: -123.089 flat angles C4'-P-C4' energy: -136.187 flat angles P-C4'-P energy: -76.426 tors. eta vs tors. theta energy: -143.112 Dist. restrs. and SS energy: 3.599 (S_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: 259 Temperature: 1.200000 Total energy: -1626.214787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.214787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.278821 (E_RNA) where: Base-Base interactions energy: -1074.373 where: short stacking energy: -444.371 Base-Backbone interact. energy: -2.220 local terms energy: -559.686028 where: bonds (distance) C4'-P energy: -100.529 bonds (distance) P-C4' energy: -121.373 flat angles C4'-P-C4' energy: -135.481 flat angles P-C4'-P energy: -96.762 tors. eta vs tors. theta energy: -105.540 Dist. restrs. and SS energy: 10.064 (S_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: -1542.013949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.013949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.854268 (E_RNA) where: Base-Base interactions energy: -1014.332 where: short stacking energy: -445.492 Base-Backbone interact. energy: -3.418 local terms energy: -526.104426 where: bonds (distance) C4'-P energy: -103.220 bonds (distance) P-C4' energy: -125.205 flat angles C4'-P-C4' energy: -123.358 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -130.408 Dist. restrs. and SS energy: 1.840 (S_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: -1354.353216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.353216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.826810 (E_RNA) where: Base-Base interactions energy: -869.818 where: short stacking energy: -343.616 Base-Backbone interact. energy: 3.003 local terms energy: -496.011818 where: bonds (distance) C4'-P energy: -124.625 bonds (distance) P-C4' energy: -119.713 flat angles C4'-P-C4' energy: -107.229 flat angles P-C4'-P energy: -74.647 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 8.474 (S_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: 259 Temperature: 1.350000 Total energy: -1132.798852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.798852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.151208 (E_RNA) where: Base-Base interactions energy: -720.296 where: short stacking energy: -295.213 Base-Backbone interact. energy: 6.262 local terms energy: -437.117327 where: bonds (distance) C4'-P energy: -105.844 bonds (distance) P-C4' energy: -121.050 flat angles C4'-P-C4' energy: -97.156 flat angles P-C4'-P energy: -51.413 tors. eta vs tors. theta energy: -61.655 Dist. restrs. and SS energy: 18.352 (S_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: 260 Temperature: 0.900000 Total energy: -2436.173878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.173878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.511513 (E_RNA) where: Base-Base interactions energy: -1657.387 where: short stacking energy: -697.008 Base-Backbone interact. energy: -3.018 local terms energy: -784.106761 where: bonds (distance) C4'-P energy: -158.720 bonds (distance) P-C4' energy: -142.165 flat angles C4'-P-C4' energy: -174.822 flat angles P-C4'-P energy: -99.460 tors. eta vs tors. theta energy: -208.940 Dist. restrs. and SS energy: 8.338 (S_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: -2336.542936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.542936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.584333 (E_RNA) where: Base-Base interactions energy: -1592.470 where: short stacking energy: -696.855 Base-Backbone interact. energy: 2.626 local terms energy: -751.740574 where: bonds (distance) C4'-P energy: -129.966 bonds (distance) P-C4' energy: -134.262 flat angles C4'-P-C4' energy: -157.005 flat angles P-C4'-P energy: -107.505 tors. eta vs tors. theta energy: -223.004 Dist. restrs. and SS energy: 5.041 (S_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: -2155.303543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.303543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.135927 (E_RNA) where: Base-Base interactions energy: -1462.495 where: short stacking energy: -602.990 Base-Backbone interact. energy: -3.738 local terms energy: -696.902828 where: bonds (distance) C4'-P energy: -138.620 bonds (distance) P-C4' energy: -133.939 flat angles C4'-P-C4' energy: -146.464 flat angles P-C4'-P energy: -96.235 tors. eta vs tors. theta energy: -181.645 Dist. restrs. and SS energy: 7.832 (S_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: 260 Temperature: 1.050000 Total energy: -2110.625936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.625936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.382916 (E_RNA) where: Base-Base interactions energy: -1403.303 where: short stacking energy: -626.960 Base-Backbone interact. energy: -3.608 local terms energy: -706.471649 where: bonds (distance) C4'-P energy: -126.232 bonds (distance) P-C4' energy: -119.289 flat angles C4'-P-C4' energy: -163.094 flat angles P-C4'-P energy: -99.945 tors. eta vs tors. theta energy: -197.912 Dist. restrs. and SS energy: 2.757 (S_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: 260 Temperature: 1.100000 Total energy: -1925.438085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.438085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.566206 (E_RNA) where: Base-Base interactions energy: -1301.975 where: short stacking energy: -558.473 Base-Backbone interact. energy: -0.658 local terms energy: -627.933114 where: bonds (distance) C4'-P energy: -118.401 bonds (distance) P-C4' energy: -132.172 flat angles C4'-P-C4' energy: -143.772 flat angles P-C4'-P energy: -71.042 tors. eta vs tors. theta energy: -162.547 Dist. restrs. and SS energy: 5.128 (S_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: 260 Temperature: 1.150000 Total energy: -1693.336513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.336513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.895401 (E_RNA) where: Base-Base interactions energy: -1119.404 where: short stacking energy: -487.772 Base-Backbone interact. energy: 0.225 local terms energy: -582.716507 where: bonds (distance) C4'-P energy: -119.290 bonds (distance) P-C4' energy: -122.871 flat angles C4'-P-C4' energy: -128.361 flat angles P-C4'-P energy: -77.761 tors. eta vs tors. theta energy: -134.434 Dist. restrs. and SS energy: 8.559 (S_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: 260 Temperature: 1.200000 Total energy: -1619.096456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.096456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.870885 (E_RNA) where: Base-Base interactions energy: -1072.143 where: short stacking energy: -450.584 Base-Backbone interact. energy: 0.932 local terms energy: -562.659209 where: bonds (distance) C4'-P energy: -123.996 bonds (distance) P-C4' energy: -128.459 flat angles C4'-P-C4' energy: -133.974 flat angles P-C4'-P energy: -72.478 tors. eta vs tors. theta energy: -103.753 Dist. restrs. and SS energy: 14.774 (S_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: -1598.945861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.945861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.220366 (E_RNA) where: Base-Base interactions energy: -1055.823 where: short stacking energy: -492.125 Base-Backbone interact. energy: 6.241 local terms energy: -553.638461 where: bonds (distance) C4'-P energy: -103.537 bonds (distance) P-C4' energy: -122.864 flat angles C4'-P-C4' energy: -123.479 flat angles P-C4'-P energy: -69.363 tors. eta vs tors. theta energy: -134.395 Dist. restrs. and SS energy: 4.275 (S_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: -1315.219860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.219860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.388194 (E_RNA) where: Base-Base interactions energy: -848.722 where: short stacking energy: -344.911 Base-Backbone interact. energy: -2.920 local terms energy: -472.745852 where: bonds (distance) C4'-P energy: -108.547 bonds (distance) P-C4' energy: -114.115 flat angles C4'-P-C4' energy: -118.594 flat angles P-C4'-P energy: -63.299 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: 9.168 (S_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: 260 Temperature: 1.350000 Total energy: -1140.257562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.257562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.774428 (E_RNA) where: Base-Base interactions energy: -726.670 where: short stacking energy: -297.387 Base-Backbone interact. energy: 0.601 local terms energy: -433.704895 where: bonds (distance) C4'-P energy: -105.962 bonds (distance) P-C4' energy: -84.717 flat angles C4'-P-C4' energy: -114.744 flat angles P-C4'-P energy: -68.094 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 19.517 (S_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: 261 Temperature: 0.900000 Total energy: -2427.680897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.680897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.394884 (E_RNA) where: Base-Base interactions energy: -1676.878 where: short stacking energy: -695.001 Base-Backbone interact. energy: -1.864 local terms energy: -759.653172 where: bonds (distance) C4'-P energy: -137.527 bonds (distance) P-C4' energy: -142.358 flat angles C4'-P-C4' energy: -164.229 flat angles P-C4'-P energy: -110.195 tors. eta vs tors. theta energy: -205.344 Dist. restrs. and SS energy: 10.714 (S_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: -2363.901968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.901968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.681961 (E_RNA) where: Base-Base interactions energy: -1589.451 where: short stacking energy: -700.205 Base-Backbone interact. energy: -0.949 local terms energy: -778.281283 where: bonds (distance) C4'-P energy: -134.137 bonds (distance) P-C4' energy: -138.294 flat angles C4'-P-C4' energy: -164.833 flat angles P-C4'-P energy: -119.920 tors. eta vs tors. theta energy: -221.098 Dist. restrs. and SS energy: 4.780 (S_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: -2160.099073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.099073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.412344 (E_RNA) where: Base-Base interactions energy: -1455.699 where: short stacking energy: -594.342 Base-Backbone interact. energy: -3.465 local terms energy: -707.248519 where: bonds (distance) C4'-P energy: -127.321 bonds (distance) P-C4' energy: -132.964 flat angles C4'-P-C4' energy: -157.034 flat angles P-C4'-P energy: -108.933 tors. eta vs tors. theta energy: -180.997 Dist. restrs. and SS energy: 6.313 (S_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: 261 Temperature: 1.050000 Total energy: -2087.654170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.654170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.755060 (E_RNA) where: Base-Base interactions energy: -1395.388 where: short stacking energy: -612.385 Base-Backbone interact. energy: -1.490 local terms energy: -693.876996 where: bonds (distance) C4'-P energy: -135.295 bonds (distance) P-C4' energy: -142.477 flat angles C4'-P-C4' energy: -145.052 flat angles P-C4'-P energy: -80.441 tors. eta vs tors. theta energy: -190.612 Dist. restrs. and SS energy: 3.101 (S_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: 261 Temperature: 1.100000 Total energy: -1940.432577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.432577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.082365 (E_RNA) where: Base-Base interactions energy: -1309.139 where: short stacking energy: -553.461 Base-Backbone interact. energy: -3.773 local terms energy: -629.170796 where: bonds (distance) C4'-P energy: -113.953 bonds (distance) P-C4' energy: -127.291 flat angles C4'-P-C4' energy: -135.710 flat angles P-C4'-P energy: -85.064 tors. eta vs tors. theta energy: -167.153 Dist. restrs. and SS energy: 1.650 (S_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: 261 Temperature: 1.150000 Total energy: -1778.619148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.619148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.533121 (E_RNA) where: Base-Base interactions energy: -1183.895 where: short stacking energy: -532.186 Base-Backbone interact. energy: 1.223 local terms energy: -598.860939 where: bonds (distance) C4'-P energy: -121.962 bonds (distance) P-C4' energy: -116.344 flat angles C4'-P-C4' energy: -120.152 flat angles P-C4'-P energy: -96.895 tors. eta vs tors. theta energy: -143.508 Dist. restrs. and SS energy: 2.914 (S_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: 261 Temperature: 1.200000 Total energy: -1646.992362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.992362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.101906 (E_RNA) where: Base-Base interactions energy: -1108.134 where: short stacking energy: -467.723 Base-Backbone interact. energy: 0.466 local terms energy: -552.434075 where: bonds (distance) C4'-P energy: -130.928 bonds (distance) P-C4' energy: -107.371 flat angles C4'-P-C4' energy: -119.821 flat angles P-C4'-P energy: -62.156 tors. eta vs tors. theta energy: -132.158 Dist. restrs. and SS energy: 13.110 (S_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: -1530.007310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.007310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.244312 (E_RNA) where: Base-Base interactions energy: -973.732 where: short stacking energy: -440.153 Base-Backbone interact. energy: -1.376 local terms energy: -560.136940 where: bonds (distance) C4'-P energy: -121.471 bonds (distance) P-C4' energy: -120.304 flat angles C4'-P-C4' energy: -130.476 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -117.523 Dist. restrs. and SS energy: 5.237 (S_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: -1356.767138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.767138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.222535 (E_RNA) where: Base-Base interactions energy: -881.063 where: short stacking energy: -383.810 Base-Backbone interact. energy: -1.262 local terms energy: -482.897013 where: bonds (distance) C4'-P energy: -98.405 bonds (distance) P-C4' energy: -116.558 flat angles C4'-P-C4' energy: -105.722 flat angles P-C4'-P energy: -75.055 tors. eta vs tors. theta energy: -87.158 Dist. restrs. and SS energy: 8.455 (S_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: 261 Temperature: 1.350000 Total energy: -1134.557182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.557182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.732768 (E_RNA) where: Base-Base interactions energy: -731.878 where: short stacking energy: -289.693 Base-Backbone interact. energy: 4.704 local terms energy: -424.559176 where: bonds (distance) C4'-P energy: -111.192 bonds (distance) P-C4' energy: -105.387 flat angles C4'-P-C4' energy: -111.274 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 17.176 (S_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: 262 Temperature: 0.900000 Total energy: -2416.520308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.520308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.540805 (E_RNA) where: Base-Base interactions energy: -1654.240 where: short stacking energy: -708.161 Base-Backbone interact. energy: 1.150 local terms energy: -772.450815 where: bonds (distance) C4'-P energy: -151.998 bonds (distance) P-C4' energy: -138.169 flat angles C4'-P-C4' energy: -154.242 flat angles P-C4'-P energy: -111.950 tors. eta vs tors. theta energy: -216.091 Dist. restrs. and SS energy: 9.020 (S_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: -2304.199876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.199876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.506599 (E_RNA) where: Base-Base interactions energy: -1582.877 where: short stacking energy: -695.047 Base-Backbone interact. energy: -6.462 local terms energy: -719.167334 where: bonds (distance) C4'-P energy: -119.447 bonds (distance) P-C4' energy: -127.301 flat angles C4'-P-C4' energy: -156.280 flat angles P-C4'-P energy: -94.231 tors. eta vs tors. theta energy: -221.908 Dist. restrs. and SS energy: 4.307 (S_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: -2196.361269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.361269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.562270 (E_RNA) where: Base-Base interactions energy: -1500.837 where: short stacking energy: -654.817 Base-Backbone interact. energy: -4.675 local terms energy: -700.049610 where: bonds (distance) C4'-P energy: -130.036 bonds (distance) P-C4' energy: -135.319 flat angles C4'-P-C4' energy: -140.178 flat angles P-C4'-P energy: -109.636 tors. eta vs tors. theta energy: -184.881 Dist. restrs. and SS energy: 9.201 (S_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: 262 Temperature: 1.050000 Total energy: -2072.102176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.102176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.541460 (E_RNA) where: Base-Base interactions energy: -1380.394 where: short stacking energy: -627.803 Base-Backbone interact. energy: -2.869 local terms energy: -690.278424 where: bonds (distance) C4'-P energy: -126.500 bonds (distance) P-C4' energy: -122.048 flat angles C4'-P-C4' energy: -147.183 flat angles P-C4'-P energy: -110.676 tors. eta vs tors. theta energy: -183.871 Dist. restrs. and SS energy: 1.439 (S_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: 262 Temperature: 1.100000 Total energy: -1932.583672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.583672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.649524 (E_RNA) where: Base-Base interactions energy: -1310.007 where: short stacking energy: -572.037 Base-Backbone interact. energy: 3.041 local terms energy: -632.683546 where: bonds (distance) C4'-P energy: -117.503 bonds (distance) P-C4' energy: -145.909 flat angles C4'-P-C4' energy: -116.969 flat angles P-C4'-P energy: -89.794 tors. eta vs tors. theta energy: -162.508 Dist. restrs. and SS energy: 7.066 (S_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: 262 Temperature: 1.150000 Total energy: -1708.866030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.866030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.043051 (E_RNA) where: Base-Base interactions energy: -1129.466 where: short stacking energy: -502.753 Base-Backbone interact. energy: 1.290 local terms energy: -584.867006 where: bonds (distance) C4'-P energy: -102.678 bonds (distance) P-C4' energy: -114.819 flat angles C4'-P-C4' energy: -139.625 flat angles P-C4'-P energy: -83.978 tors. eta vs tors. theta energy: -143.766 Dist. restrs. and SS energy: 4.177 (S_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: 262 Temperature: 1.200000 Total energy: -1666.635675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.635675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.015626 (E_RNA) where: Base-Base interactions energy: -1100.015 where: short stacking energy: -458.902 Base-Backbone interact. energy: 0.580 local terms energy: -579.581097 where: bonds (distance) C4'-P energy: -126.502 bonds (distance) P-C4' energy: -138.016 flat angles C4'-P-C4' energy: -125.151 flat angles P-C4'-P energy: -75.116 tors. eta vs tors. theta energy: -114.796 Dist. restrs. and SS energy: 12.380 (S_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: -1536.541747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.541747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.634170 (E_RNA) where: Base-Base interactions energy: -994.676 where: short stacking energy: -447.769 Base-Backbone interact. energy: -0.738 local terms energy: -544.220658 where: bonds (distance) C4'-P energy: -109.104 bonds (distance) P-C4' energy: -138.868 flat angles C4'-P-C4' energy: -118.939 flat angles P-C4'-P energy: -73.072 tors. eta vs tors. theta energy: -104.238 Dist. restrs. and SS energy: 3.092 (S_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: -1300.847304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.824150 (E_RNA) where: Base-Base interactions energy: -878.227 where: short stacking energy: -384.985 Base-Backbone interact. energy: 5.578 local terms energy: -437.175298 where: bonds (distance) C4'-P energy: -113.952 bonds (distance) P-C4' energy: -93.453 flat angles C4'-P-C4' energy: -104.353 flat angles P-C4'-P energy: -63.897 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 8.977 (S_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: 262 Temperature: 1.350000 Total energy: -1150.194576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.194576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.090447 (E_RNA) where: Base-Base interactions energy: -734.754 where: short stacking energy: -323.786 Base-Backbone interact. energy: -0.347 local terms energy: -437.989359 where: bonds (distance) C4'-P energy: -102.125 bonds (distance) P-C4' energy: -117.534 flat angles C4'-P-C4' energy: -112.449 flat angles P-C4'-P energy: -47.905 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 22.896 (S_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: 263 Temperature: 0.900000 Total energy: -2439.661896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.661896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.276877 (E_RNA) where: Base-Base interactions energy: -1675.402 where: short stacking energy: -707.374 Base-Backbone interact. energy: -2.594 local terms energy: -769.280526 where: bonds (distance) C4'-P energy: -150.468 bonds (distance) P-C4' energy: -131.836 flat angles C4'-P-C4' energy: -158.752 flat angles P-C4'-P energy: -115.102 tors. eta vs tors. theta energy: -213.123 Dist. restrs. and SS energy: 7.615 (S_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: 263 Temperature: 0.950000 Total energy: -2301.787970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.787970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.187281 (E_RNA) where: Base-Base interactions energy: -1565.665 where: short stacking energy: -679.025 Base-Backbone interact. energy: -2.706 local terms energy: -739.816459 where: bonds (distance) C4'-P energy: -131.208 bonds (distance) P-C4' energy: -135.861 flat angles C4'-P-C4' energy: -156.198 flat angles P-C4'-P energy: -102.539 tors. eta vs tors. theta energy: -214.010 Dist. restrs. and SS energy: 6.399 (S_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: 263 Temperature: 1.000000 Total energy: -2166.860800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.860800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.608752 (E_RNA) where: Base-Base interactions energy: -1453.199 where: short stacking energy: -623.302 Base-Backbone interact. energy: -3.617 local terms energy: -715.793256 where: bonds (distance) C4'-P energy: -137.877 bonds (distance) P-C4' energy: -142.150 flat angles C4'-P-C4' energy: -152.117 flat angles P-C4'-P energy: -96.389 tors. eta vs tors. theta energy: -187.260 Dist. restrs. and SS energy: 5.748 (S_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: 263 Temperature: 1.050000 Total energy: -2029.729248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.729248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.320886 (E_RNA) where: Base-Base interactions energy: -1361.757 where: short stacking energy: -601.147 Base-Backbone interact. energy: -3.551 local terms energy: -666.012711 where: bonds (distance) C4'-P energy: -116.062 bonds (distance) P-C4' energy: -127.792 flat angles C4'-P-C4' energy: -153.829 flat angles P-C4'-P energy: -94.930 tors. eta vs tors. theta energy: -173.399 Dist. restrs. and SS energy: 1.592 (S_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: 263 Temperature: 1.100000 Total energy: -1935.020253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.020253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.724912 (E_RNA) where: Base-Base interactions energy: -1307.899 where: short stacking energy: -557.457 Base-Backbone interact. energy: -0.120 local terms energy: -634.706040 where: bonds (distance) C4'-P energy: -109.437 bonds (distance) P-C4' energy: -132.656 flat angles C4'-P-C4' energy: -136.970 flat angles P-C4'-P energy: -88.595 tors. eta vs tors. theta energy: -167.047 Dist. restrs. and SS energy: 7.705 (S_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: 263 Temperature: 1.150000 Total energy: -1795.488968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.488968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.082092 (E_RNA) where: Base-Base interactions energy: -1152.764 where: short stacking energy: -497.812 Base-Backbone interact. energy: -0.740 local terms energy: -644.578822 where: bonds (distance) C4'-P energy: -130.409 bonds (distance) P-C4' energy: -130.195 flat angles C4'-P-C4' energy: -135.925 flat angles P-C4'-P energy: -87.497 tors. eta vs tors. theta energy: -160.553 Dist. restrs. and SS energy: 2.593 (S_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: 263 Temperature: 1.200000 Total energy: -1636.271859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.271859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.111515 (E_RNA) where: Base-Base interactions energy: -1075.860 where: short stacking energy: -437.037 Base-Backbone interact. energy: 1.413 local terms energy: -570.664249 where: bonds (distance) C4'-P energy: -121.290 bonds (distance) P-C4' energy: -115.052 flat angles C4'-P-C4' energy: -133.910 flat angles P-C4'-P energy: -79.399 tors. eta vs tors. theta energy: -121.013 Dist. restrs. and SS energy: 8.840 (S_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: 263 Temperature: 1.250000 Total energy: -1526.021185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.021185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.557387 (E_RNA) where: Base-Base interactions energy: -1001.981 where: short stacking energy: -469.958 Base-Backbone interact. energy: 1.328 local terms energy: -528.904239 where: bonds (distance) C4'-P energy: -93.864 bonds (distance) P-C4' energy: -125.833 flat angles C4'-P-C4' energy: -107.302 flat angles P-C4'-P energy: -86.535 tors. eta vs tors. theta energy: -115.370 Dist. restrs. and SS energy: 3.536 (S_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: 263 Temperature: 1.300000 Total energy: -1377.560065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.560065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.967158 (E_RNA) where: Base-Base interactions energy: -883.746 where: short stacking energy: -394.616 Base-Backbone interact. energy: -2.465 local terms energy: -500.755813 where: bonds (distance) C4'-P energy: -118.527 bonds (distance) P-C4' energy: -103.050 flat angles C4'-P-C4' energy: -122.947 flat angles P-C4'-P energy: -76.717 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: 9.407 (S_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: 263 Temperature: 1.350000 Total energy: -1169.188915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.188915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.972881 (E_RNA) where: Base-Base interactions energy: -735.019 where: short stacking energy: -310.353 Base-Backbone interact. energy: -2.387 local terms energy: -445.567214 where: bonds (distance) C4'-P energy: -102.480 bonds (distance) P-C4' energy: -119.624 flat angles C4'-P-C4' energy: -101.675 flat angles P-C4'-P energy: -62.862 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 13.784 (S_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: 264 Temperature: 0.900000 Total energy: -2405.904109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.904109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.872554 (E_RNA) where: Base-Base interactions energy: -1671.654 where: short stacking energy: -715.285 Base-Backbone interact. energy: -5.777 local terms energy: -740.441822 where: bonds (distance) C4'-P energy: -137.819 bonds (distance) P-C4' energy: -135.128 flat angles C4'-P-C4' energy: -157.739 flat angles P-C4'-P energy: -100.518 tors. eta vs tors. theta energy: -209.239 Dist. restrs. and SS energy: 11.968 (S_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: 264 Temperature: 0.950000 Total energy: -2333.951595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.951595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.380592 (E_RNA) where: Base-Base interactions energy: -1570.105 where: short stacking energy: -679.869 Base-Backbone interact. energy: -5.006 local terms energy: -767.269050 where: bonds (distance) C4'-P energy: -143.059 bonds (distance) P-C4' energy: -143.093 flat angles C4'-P-C4' energy: -155.332 flat angles P-C4'-P energy: -108.546 tors. eta vs tors. theta energy: -217.239 Dist. restrs. and SS energy: 8.429 (S_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: 264 Temperature: 1.000000 Total energy: -2144.522794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.522794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.808696 (E_RNA) where: Base-Base interactions energy: -1443.470 where: short stacking energy: -639.419 Base-Backbone interact. energy: -4.747 local terms energy: -703.591453 where: bonds (distance) C4'-P energy: -118.168 bonds (distance) P-C4' energy: -143.107 flat angles C4'-P-C4' energy: -159.203 flat angles P-C4'-P energy: -99.197 tors. eta vs tors. theta energy: -183.915 Dist. restrs. and SS energy: 7.286 (S_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: 264 Temperature: 1.050000 Total energy: -2053.053152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.053152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.474880 (E_RNA) where: Base-Base interactions energy: -1370.393 where: short stacking energy: -621.139 Base-Backbone interact. energy: -0.486 local terms energy: -684.595603 where: bonds (distance) C4'-P energy: -133.513 bonds (distance) P-C4' energy: -116.240 flat angles C4'-P-C4' energy: -151.331 flat angles P-C4'-P energy: -98.016 tors. eta vs tors. theta energy: -185.496 Dist. restrs. and SS energy: 2.422 (S_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: 264 Temperature: 1.100000 Total energy: -1899.343128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.343128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.441343 (E_RNA) where: Base-Base interactions energy: -1258.001 where: short stacking energy: -529.994 Base-Backbone interact. energy: -3.423 local terms energy: -641.017939 where: bonds (distance) C4'-P energy: -102.163 bonds (distance) P-C4' energy: -141.494 flat angles C4'-P-C4' energy: -150.590 flat angles P-C4'-P energy: -78.870 tors. eta vs tors. theta energy: -167.901 Dist. restrs. and SS energy: 3.098 (S_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: 264 Temperature: 1.150000 Total energy: -1746.996822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.996822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.152142 (E_RNA) where: Base-Base interactions energy: -1148.955 where: short stacking energy: -479.745 Base-Backbone interact. energy: -2.444 local terms energy: -597.753698 where: bonds (distance) C4'-P energy: -108.339 bonds (distance) P-C4' energy: -128.842 flat angles C4'-P-C4' energy: -131.789 flat angles P-C4'-P energy: -93.553 tors. eta vs tors. theta energy: -135.231 Dist. restrs. and SS energy: 2.155 (S_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: 264 Temperature: 1.200000 Total energy: -1636.955933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.955933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.335389 (E_RNA) where: Base-Base interactions energy: -1092.777 where: short stacking energy: -449.836 Base-Backbone interact. energy: -1.553 local terms energy: -554.005396 where: bonds (distance) C4'-P energy: -95.202 bonds (distance) P-C4' energy: -132.892 flat angles C4'-P-C4' energy: -127.166 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -120.293 Dist. restrs. and SS energy: 11.379 (S_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: 264 Temperature: 1.250000 Total energy: -1574.130409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.130409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.039879 (E_RNA) where: Base-Base interactions energy: -1031.868 where: short stacking energy: -463.324 Base-Backbone interact. energy: -1.318 local terms energy: -543.853364 where: bonds (distance) C4'-P energy: -121.767 bonds (distance) P-C4' energy: -105.846 flat angles C4'-P-C4' energy: -123.492 flat angles P-C4'-P energy: -69.236 tors. eta vs tors. theta energy: -123.514 Dist. restrs. and SS energy: 2.909 (S_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: 264 Temperature: 1.300000 Total energy: -1302.674325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.674325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.868537 (E_RNA) where: Base-Base interactions energy: -835.010 where: short stacking energy: -364.389 Base-Backbone interact. energy: -2.711 local terms energy: -475.147992 where: bonds (distance) C4'-P energy: -118.026 bonds (distance) P-C4' energy: -102.028 flat angles C4'-P-C4' energy: -102.137 flat angles P-C4'-P energy: -71.380 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: 10.194 (S_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: 264 Temperature: 1.350000 Total energy: -1161.315468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.315468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.122452 (E_RNA) where: Base-Base interactions energy: -755.102 where: short stacking energy: -312.512 Base-Backbone interact. energy: 3.144 local terms energy: -422.164008 where: bonds (distance) C4'-P energy: -109.974 bonds (distance) P-C4' energy: -92.835 flat angles C4'-P-C4' energy: -110.232 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 12.807 (S_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: 265 Temperature: 0.900000 Total energy: -2422.842105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.842105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.541911 (E_RNA) where: Base-Base interactions energy: -1658.352 where: short stacking energy: -676.260 Base-Backbone interact. energy: -4.181 local terms energy: -772.008285 where: bonds (distance) C4'-P energy: -135.125 bonds (distance) P-C4' energy: -145.612 flat angles C4'-P-C4' energy: -170.086 flat angles P-C4'-P energy: -109.462 tors. eta vs tors. theta energy: -211.723 Dist. restrs. and SS energy: 11.700 (S_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: -2329.711735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.711735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.452114 (E_RNA) where: Base-Base interactions energy: -1593.268 where: short stacking energy: -692.015 Base-Backbone interact. energy: -1.613 local terms energy: -743.571046 where: bonds (distance) C4'-P energy: -122.764 bonds (distance) P-C4' energy: -131.532 flat angles C4'-P-C4' energy: -163.834 flat angles P-C4'-P energy: -106.792 tors. eta vs tors. theta energy: -218.649 Dist. restrs. and SS energy: 8.740 (S_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: -2160.747768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.747768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.450225 (E_RNA) where: Base-Base interactions energy: -1455.978 where: short stacking energy: -646.039 Base-Backbone interact. energy: -4.624 local terms energy: -707.847860 where: bonds (distance) C4'-P energy: -132.146 bonds (distance) P-C4' energy: -134.344 flat angles C4'-P-C4' energy: -147.201 flat angles P-C4'-P energy: -95.113 tors. eta vs tors. theta energy: -199.044 Dist. restrs. and SS energy: 7.702 (S_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: 265 Temperature: 1.050000 Total energy: -2015.031911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.031911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.997031 (E_RNA) where: Base-Base interactions energy: -1359.711 where: short stacking energy: -590.424 Base-Backbone interact. energy: -1.353 local terms energy: -655.932776 where: bonds (distance) C4'-P energy: -131.120 bonds (distance) P-C4' energy: -112.288 flat angles C4'-P-C4' energy: -145.878 flat angles P-C4'-P energy: -86.524 tors. eta vs tors. theta energy: -180.123 Dist. restrs. and SS energy: 1.965 (S_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: 265 Temperature: 1.100000 Total energy: -1915.676683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.676683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.426253 (E_RNA) where: Base-Base interactions energy: -1278.709 where: short stacking energy: -554.479 Base-Backbone interact. energy: 0.557 local terms energy: -640.273920 where: bonds (distance) C4'-P energy: -139.298 bonds (distance) P-C4' energy: -124.278 flat angles C4'-P-C4' energy: -139.067 flat angles P-C4'-P energy: -81.603 tors. eta vs tors. theta energy: -156.028 Dist. restrs. and SS energy: 2.750 (S_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: 265 Temperature: 1.150000 Total energy: -1769.395763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.395763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.348553 (E_RNA) where: Base-Base interactions energy: -1166.706 where: short stacking energy: -512.224 Base-Backbone interact. energy: -1.532 local terms energy: -604.110011 where: bonds (distance) C4'-P energy: -115.282 bonds (distance) P-C4' energy: -139.440 flat angles C4'-P-C4' energy: -117.233 flat angles P-C4'-P energy: -80.940 tors. eta vs tors. theta energy: -151.215 Dist. restrs. and SS energy: 2.953 (S_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: 265 Temperature: 1.200000 Total energy: -1652.352937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.352937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.028955 (E_RNA) where: Base-Base interactions energy: -1108.509 where: short stacking energy: -471.369 Base-Backbone interact. energy: 1.831 local terms energy: -555.351465 where: bonds (distance) C4'-P energy: -97.300 bonds (distance) P-C4' energy: -134.316 flat angles C4'-P-C4' energy: -141.003 flat angles P-C4'-P energy: -74.696 tors. eta vs tors. theta energy: -108.036 Dist. restrs. and SS energy: 9.676 (S_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: 265 Temperature: 1.250000 Total energy: -1522.283299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.283299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.163286 (E_RNA) where: Base-Base interactions energy: -974.419 where: short stacking energy: -411.039 Base-Backbone interact. energy: -6.520 local terms energy: -545.223858 where: bonds (distance) C4'-P energy: -116.778 bonds (distance) P-C4' energy: -104.844 flat angles C4'-P-C4' energy: -117.808 flat angles P-C4'-P energy: -81.550 tors. eta vs tors. theta energy: -124.244 Dist. restrs. and SS energy: 3.880 (S_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: 265 Temperature: 1.300000 Total energy: -1345.293328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.293328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.792401 (E_RNA) where: Base-Base interactions energy: -862.291 where: short stacking energy: -361.138 Base-Backbone interact. energy: 2.123 local terms energy: -500.625055 where: bonds (distance) C4'-P energy: -105.841 bonds (distance) P-C4' energy: -125.516 flat angles C4'-P-C4' energy: -116.131 flat angles P-C4'-P energy: -61.066 tors. eta vs tors. theta energy: -92.072 Dist. restrs. and SS energy: 15.499 (S_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: 265 Temperature: 1.350000 Total energy: -1146.069962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.069962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.673562 (E_RNA) where: Base-Base interactions energy: -733.256 where: short stacking energy: -320.133 Base-Backbone interact. energy: 5.156 local terms energy: -433.573412 where: bonds (distance) C4'-P energy: -102.414 bonds (distance) P-C4' energy: -105.156 flat angles C4'-P-C4' energy: -92.019 flat angles P-C4'-P energy: -80.954 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 15.604 (S_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: 266 Temperature: 0.900000 Total energy: -2416.379735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.379735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.783711 (E_RNA) where: Base-Base interactions energy: -1660.845 where: short stacking energy: -703.775 Base-Backbone interact. energy: -4.472 local terms energy: -759.466787 where: bonds (distance) C4'-P energy: -134.188 bonds (distance) P-C4' energy: -139.702 flat angles C4'-P-C4' energy: -162.138 flat angles P-C4'-P energy: -104.676 tors. eta vs tors. theta energy: -218.762 Dist. restrs. and SS energy: 8.404 (S_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: -2309.019685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.019685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.591285 (E_RNA) where: Base-Base interactions energy: -1544.097 where: short stacking energy: -678.612 Base-Backbone interact. energy: -7.550 local terms energy: -762.944523 where: bonds (distance) C4'-P energy: -136.232 bonds (distance) P-C4' energy: -133.863 flat angles C4'-P-C4' energy: -165.023 flat angles P-C4'-P energy: -106.653 tors. eta vs tors. theta energy: -221.173 Dist. restrs. and SS energy: 5.572 (S_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: -2127.316862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.316862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.747576 (E_RNA) where: Base-Base interactions energy: -1459.325 where: short stacking energy: -610.975 Base-Backbone interact. energy: -0.309 local terms energy: -673.113293 where: bonds (distance) C4'-P energy: -120.842 bonds (distance) P-C4' energy: -147.340 flat angles C4'-P-C4' energy: -134.144 flat angles P-C4'-P energy: -89.634 tors. eta vs tors. theta energy: -181.153 Dist. restrs. and SS energy: 5.431 (S_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: 266 Temperature: 1.050000 Total energy: -2037.511801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.511801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.055150 (E_RNA) where: Base-Base interactions energy: -1358.419 where: short stacking energy: -606.304 Base-Backbone interact. energy: -3.197 local terms energy: -678.439355 where: bonds (distance) C4'-P energy: -121.847 bonds (distance) P-C4' energy: -134.682 flat angles C4'-P-C4' energy: -149.118 flat angles P-C4'-P energy: -95.484 tors. eta vs tors. theta energy: -177.308 Dist. restrs. and SS energy: 2.543 (S_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: 266 Temperature: 1.100000 Total energy: -1934.461027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.461027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.250071 (E_RNA) where: Base-Base interactions energy: -1298.397 where: short stacking energy: -552.157 Base-Backbone interact. energy: 2.268 local terms energy: -640.121492 where: bonds (distance) C4'-P energy: -112.422 bonds (distance) P-C4' energy: -128.880 flat angles C4'-P-C4' energy: -142.546 flat angles P-C4'-P energy: -96.946 tors. eta vs tors. theta energy: -159.327 Dist. restrs. and SS energy: 1.789 (S_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: 266 Temperature: 1.150000 Total energy: -1812.771631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.771631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.863266 (E_RNA) where: Base-Base interactions energy: -1186.921 where: short stacking energy: -505.752 Base-Backbone interact. energy: 0.021 local terms energy: -627.963421 where: bonds (distance) C4'-P energy: -124.391 bonds (distance) P-C4' energy: -112.850 flat angles C4'-P-C4' energy: -140.517 flat angles P-C4'-P energy: -88.736 tors. eta vs tors. theta energy: -161.470 Dist. restrs. and SS energy: 2.092 (S_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: 266 Temperature: 1.200000 Total energy: -1665.876641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.876641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.722637 (E_RNA) where: Base-Base interactions energy: -1132.747 where: short stacking energy: -484.532 Base-Backbone interact. energy: -2.064 local terms energy: -541.911174 where: bonds (distance) C4'-P energy: -76.010 bonds (distance) P-C4' energy: -114.420 flat angles C4'-P-C4' energy: -149.029 flat angles P-C4'-P energy: -78.844 tors. eta vs tors. theta energy: -123.608 Dist. restrs. and SS energy: 10.846 (S_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: 266 Temperature: 1.250000 Total energy: -1608.292895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.292895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.307401 (E_RNA) where: Base-Base interactions energy: -1053.053 where: short stacking energy: -453.054 Base-Backbone interact. energy: -1.298 local terms energy: -557.956207 where: bonds (distance) C4'-P energy: -112.941 bonds (distance) P-C4' energy: -121.889 flat angles C4'-P-C4' energy: -131.198 flat angles P-C4'-P energy: -76.213 tors. eta vs tors. theta energy: -115.715 Dist. restrs. and SS energy: 4.015 (S_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: 266 Temperature: 1.300000 Total energy: -1332.879963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.879963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.728362 (E_RNA) where: Base-Base interactions energy: -847.823 where: short stacking energy: -358.690 Base-Backbone interact. energy: 6.027 local terms energy: -503.931970 where: bonds (distance) C4'-P energy: -104.856 bonds (distance) P-C4' energy: -138.647 flat angles C4'-P-C4' energy: -100.002 flat angles P-C4'-P energy: -77.285 tors. eta vs tors. theta energy: -83.143 Dist. restrs. and SS energy: 12.848 (S_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: 266 Temperature: 1.350000 Total energy: -1221.221197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.221197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.607286 (E_RNA) where: Base-Base interactions energy: -791.363 where: short stacking energy: -330.846 Base-Backbone interact. energy: 3.441 local terms energy: -454.685357 where: bonds (distance) C4'-P energy: -118.725 bonds (distance) P-C4' energy: -113.127 flat angles C4'-P-C4' energy: -104.488 flat angles P-C4'-P energy: -63.918 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: 21.386 (S_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: 267 Temperature: 0.900000 Total energy: -2407.196480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.196480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.900764 (E_RNA) where: Base-Base interactions energy: -1678.002 where: short stacking energy: -704.636 Base-Backbone interact. energy: 1.828 local terms energy: -739.727282 where: bonds (distance) C4'-P energy: -144.508 bonds (distance) P-C4' energy: -122.759 flat angles C4'-P-C4' energy: -158.610 flat angles P-C4'-P energy: -104.878 tors. eta vs tors. theta energy: -208.973 Dist. restrs. and SS energy: 8.704 (S_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: 267 Temperature: 0.950000 Total energy: -2334.477334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.477334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.054333 (E_RNA) where: Base-Base interactions energy: -1569.915 where: short stacking energy: -706.940 Base-Backbone interact. energy: -2.126 local terms energy: -766.013046 where: bonds (distance) C4'-P energy: -119.213 bonds (distance) P-C4' energy: -145.619 flat angles C4'-P-C4' energy: -174.709 flat angles P-C4'-P energy: -99.109 tors. eta vs tors. theta energy: -227.363 Dist. restrs. and SS energy: 3.577 (S_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: 267 Temperature: 1.000000 Total energy: -2143.175365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.175365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.572649 (E_RNA) where: Base-Base interactions energy: -1466.876 where: short stacking energy: -620.326 Base-Backbone interact. energy: -2.300 local terms energy: -679.396779 where: bonds (distance) C4'-P energy: -126.966 bonds (distance) P-C4' energy: -130.403 flat angles C4'-P-C4' energy: -144.347 flat angles P-C4'-P energy: -101.982 tors. eta vs tors. theta energy: -175.699 Dist. restrs. and SS energy: 5.397 (S_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: 267 Temperature: 1.050000 Total energy: -1992.040710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.040710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.841250 (E_RNA) where: Base-Base interactions energy: -1337.866 where: short stacking energy: -599.898 Base-Backbone interact. energy: -1.510 local terms energy: -654.465915 where: bonds (distance) C4'-P energy: -115.094 bonds (distance) P-C4' energy: -115.511 flat angles C4'-P-C4' energy: -154.133 flat angles P-C4'-P energy: -90.754 tors. eta vs tors. theta energy: -178.974 Dist. restrs. and SS energy: 1.801 (S_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: 267 Temperature: 1.100000 Total energy: -1881.696300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.696300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.102061 (E_RNA) where: Base-Base interactions energy: -1244.707 where: short stacking energy: -550.448 Base-Backbone interact. energy: -3.368 local terms energy: -640.026783 where: bonds (distance) C4'-P energy: -121.426 bonds (distance) P-C4' energy: -111.438 flat angles C4'-P-C4' energy: -135.868 flat angles P-C4'-P energy: -103.182 tors. eta vs tors. theta energy: -168.113 Dist. restrs. and SS energy: 6.406 (S_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: 267 Temperature: 1.150000 Total energy: -1774.667238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.667238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.584156 (E_RNA) where: Base-Base interactions energy: -1204.059 where: short stacking energy: -524.759 Base-Backbone interact. energy: -0.226 local terms energy: -572.299058 where: bonds (distance) C4'-P energy: -98.831 bonds (distance) P-C4' energy: -125.906 flat angles C4'-P-C4' energy: -123.084 flat angles P-C4'-P energy: -81.037 tors. eta vs tors. theta energy: -143.442 Dist. restrs. and SS energy: 1.917 (S_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: 267 Temperature: 1.200000 Total energy: -1652.279294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.279294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.196891 (E_RNA) where: Base-Base interactions energy: -1095.151 where: short stacking energy: -469.229 Base-Backbone interact. energy: 0.318 local terms energy: -570.363833 where: bonds (distance) C4'-P energy: -119.803 bonds (distance) P-C4' energy: -131.655 flat angles C4'-P-C4' energy: -128.865 flat angles P-C4'-P energy: -78.552 tors. eta vs tors. theta energy: -111.490 Dist. restrs. and SS energy: 12.918 (S_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: 267 Temperature: 1.250000 Total energy: -1607.777082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.777082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.785527 (E_RNA) where: Base-Base interactions energy: -1067.604 where: short stacking energy: -471.420 Base-Backbone interact. energy: 4.283 local terms energy: -549.464328 where: bonds (distance) C4'-P energy: -121.334 bonds (distance) P-C4' energy: -125.809 flat angles C4'-P-C4' energy: -120.570 flat angles P-C4'-P energy: -67.212 tors. eta vs tors. theta energy: -114.539 Dist. restrs. and SS energy: 5.008 (S_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: 267 Temperature: 1.300000 Total energy: -1306.945015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.945015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.805830 (E_RNA) where: Base-Base interactions energy: -838.535 where: short stacking energy: -365.691 Base-Backbone interact. energy: -0.286 local terms energy: -478.984882 where: bonds (distance) C4'-P energy: -107.417 bonds (distance) P-C4' energy: -116.251 flat angles C4'-P-C4' energy: -124.597 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 10.861 (S_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: 267 Temperature: 1.350000 Total energy: -1192.714241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.714241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.010223 (E_RNA) where: Base-Base interactions energy: -737.305 where: short stacking energy: -313.167 Base-Backbone interact. energy: -2.328 local terms energy: -469.377265 where: bonds (distance) C4'-P energy: -102.959 bonds (distance) P-C4' energy: -111.050 flat angles C4'-P-C4' energy: -105.900 flat angles P-C4'-P energy: -72.122 tors. eta vs tors. theta energy: -77.347 Dist. restrs. and SS energy: 16.296 (S_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: 268 Temperature: 0.900000 Total energy: -2429.628862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.628862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.382670 (E_RNA) where: Base-Base interactions energy: -1667.563 where: short stacking energy: -688.321 Base-Backbone interact. energy: -4.458 local terms energy: -765.362049 where: bonds (distance) C4'-P energy: -134.868 bonds (distance) P-C4' energy: -143.208 flat angles C4'-P-C4' energy: -169.156 flat angles P-C4'-P energy: -104.744 tors. eta vs tors. theta energy: -213.386 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2356.448075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.448075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.268401 (E_RNA) where: Base-Base interactions energy: -1609.401 where: short stacking energy: -700.861 Base-Backbone interact. energy: 0.953 local terms energy: -751.820246 where: bonds (distance) C4'-P energy: -135.079 bonds (distance) P-C4' energy: -134.925 flat angles C4'-P-C4' energy: -156.837 flat angles P-C4'-P energy: -106.030 tors. eta vs tors. theta energy: -218.949 Dist. restrs. and SS energy: 3.820 (S_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: 268 Temperature: 1.000000 Total energy: -2153.288825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.288825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.885064 (E_RNA) where: Base-Base interactions energy: -1475.504 where: short stacking energy: -629.619 Base-Backbone interact. energy: -3.754 local terms energy: -679.627318 where: bonds (distance) C4'-P energy: -126.630 bonds (distance) P-C4' energy: -127.120 flat angles C4'-P-C4' energy: -150.464 flat angles P-C4'-P energy: -97.379 tors. eta vs tors. theta energy: -178.035 Dist. restrs. and SS energy: 5.596 (S_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: 268 Temperature: 1.050000 Total energy: -1986.636397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.636397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.984411 (E_RNA) where: Base-Base interactions energy: -1346.413 where: short stacking energy: -598.793 Base-Backbone interact. energy: 1.800 local terms energy: -644.371177 where: bonds (distance) C4'-P energy: -116.215 bonds (distance) P-C4' energy: -117.064 flat angles C4'-P-C4' energy: -140.600 flat angles P-C4'-P energy: -88.589 tors. eta vs tors. theta energy: -181.904 Dist. restrs. and SS energy: 2.348 (S_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: 268 Temperature: 1.100000 Total energy: -1922.386390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.386390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.902174 (E_RNA) where: Base-Base interactions energy: -1283.076 where: short stacking energy: -579.207 Base-Backbone interact. energy: -0.611 local terms energy: -643.215093 where: bonds (distance) C4'-P energy: -108.156 bonds (distance) P-C4' energy: -139.328 flat angles C4'-P-C4' energy: -155.184 flat angles P-C4'-P energy: -78.972 tors. eta vs tors. theta energy: -161.574 Dist. restrs. and SS energy: 4.516 (S_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: 268 Temperature: 1.150000 Total energy: -1748.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.336281 (E_RNA) where: Base-Base interactions energy: -1157.370 where: short stacking energy: -494.953 Base-Backbone interact. energy: -2.528 local terms energy: -592.438068 where: bonds (distance) C4'-P energy: -115.046 bonds (distance) P-C4' energy: -129.904 flat angles C4'-P-C4' energy: -134.334 flat angles P-C4'-P energy: -79.511 tors. eta vs tors. theta energy: -133.643 Dist. restrs. and SS energy: 3.441 (S_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: 268 Temperature: 1.200000 Total energy: -1627.894990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.894990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.913666 (E_RNA) where: Base-Base interactions energy: -1068.111 where: short stacking energy: -453.190 Base-Backbone interact. energy: -0.318 local terms energy: -573.483901 where: bonds (distance) C4'-P energy: -113.144 bonds (distance) P-C4' energy: -124.622 flat angles C4'-P-C4' energy: -130.901 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -113.489 Dist. restrs. and SS energy: 14.019 (S_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: 268 Temperature: 1.250000 Total energy: -1590.261380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.261380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.948412 (E_RNA) where: Base-Base interactions energy: -1051.062 where: short stacking energy: -477.117 Base-Backbone interact. energy: -1.028 local terms energy: -544.858497 where: bonds (distance) C4'-P energy: -106.568 bonds (distance) P-C4' energy: -121.582 flat angles C4'-P-C4' energy: -123.005 flat angles P-C4'-P energy: -71.667 tors. eta vs tors. theta energy: -122.036 Dist. restrs. and SS energy: 6.687 (S_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: 268 Temperature: 1.300000 Total energy: -1281.790296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.790296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.702800 (E_RNA) where: Base-Base interactions energy: -787.823 where: short stacking energy: -344.181 Base-Backbone interact. energy: 0.325 local terms energy: -510.203886 where: bonds (distance) C4'-P energy: -132.881 bonds (distance) P-C4' energy: -116.933 flat angles C4'-P-C4' energy: -111.636 flat angles P-C4'-P energy: -73.445 tors. eta vs tors. theta energy: -75.309 Dist. restrs. and SS energy: 15.913 (S_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: 268 Temperature: 1.350000 Total energy: -1129.102826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.102826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.538970 (E_RNA) where: Base-Base interactions energy: -695.310 where: short stacking energy: -311.798 Base-Backbone interact. energy: 1.154 local terms energy: -464.383073 where: bonds (distance) C4'-P energy: -94.699 bonds (distance) P-C4' energy: -116.119 flat angles C4'-P-C4' energy: -118.608 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 29.436 (S_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: 269 Temperature: 0.900000 Total energy: -2440.729860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.729860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.875597 (E_RNA) where: Base-Base interactions energy: -1689.629 where: short stacking energy: -706.328 Base-Backbone interact. energy: -3.134 local terms energy: -757.113245 where: bonds (distance) C4'-P energy: -129.698 bonds (distance) P-C4' energy: -135.339 flat angles C4'-P-C4' energy: -158.154 flat angles P-C4'-P energy: -110.501 tors. eta vs tors. theta energy: -223.422 Dist. restrs. and SS energy: 9.146 (S_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: -2343.701017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.701017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.628512 (E_RNA) where: Base-Base interactions energy: -1598.675 where: short stacking energy: -697.567 Base-Backbone interact. energy: -4.777 local terms energy: -745.176671 where: bonds (distance) C4'-P energy: -132.502 bonds (distance) P-C4' energy: -131.122 flat angles C4'-P-C4' energy: -156.169 flat angles P-C4'-P energy: -108.540 tors. eta vs tors. theta energy: -216.845 Dist. restrs. and SS energy: 4.927 (S_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: -2118.556280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.556280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.516511 (E_RNA) where: Base-Base interactions energy: -1419.595 where: short stacking energy: -602.508 Base-Backbone interact. energy: -2.977 local terms energy: -700.943944 where: bonds (distance) C4'-P energy: -140.950 bonds (distance) P-C4' energy: -137.945 flat angles C4'-P-C4' energy: -145.659 flat angles P-C4'-P energy: -100.587 tors. eta vs tors. theta energy: -175.803 Dist. restrs. and SS energy: 4.960 (S_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: 269 Temperature: 1.050000 Total energy: -2031.387855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.387855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.379290 (E_RNA) where: Base-Base interactions energy: -1308.899 where: short stacking energy: -567.770 Base-Backbone interact. energy: -1.482 local terms energy: -723.998288 where: bonds (distance) C4'-P energy: -141.008 bonds (distance) P-C4' energy: -146.341 flat angles C4'-P-C4' energy: -150.318 flat angles P-C4'-P energy: -104.602 tors. eta vs tors. theta energy: -181.729 Dist. restrs. and SS energy: 2.991 (S_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: 269 Temperature: 1.100000 Total energy: -1964.369852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.369852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.741239 (E_RNA) where: Base-Base interactions energy: -1338.349 where: short stacking energy: -580.129 Base-Backbone interact. energy: 3.080 local terms energy: -633.472860 where: bonds (distance) C4'-P energy: -110.324 bonds (distance) P-C4' energy: -131.430 flat angles C4'-P-C4' energy: -134.813 flat angles P-C4'-P energy: -80.535 tors. eta vs tors. theta energy: -176.371 Dist. restrs. and SS energy: 4.371 (S_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: 269 Temperature: 1.150000 Total energy: -1709.870235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.870235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.034484 (E_RNA) where: Base-Base interactions energy: -1111.588 where: short stacking energy: -472.250 Base-Backbone interact. energy: -0.509 local terms energy: -601.937469 where: bonds (distance) C4'-P energy: -119.478 bonds (distance) P-C4' energy: -121.938 flat angles C4'-P-C4' energy: -146.771 flat angles P-C4'-P energy: -87.664 tors. eta vs tors. theta energy: -126.087 Dist. restrs. and SS energy: 4.164 (S_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: 269 Temperature: 1.200000 Total energy: -1628.067800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.067800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.064636 (E_RNA) where: Base-Base interactions energy: -1065.539 where: short stacking energy: -456.801 Base-Backbone interact. energy: -4.782 local terms energy: -567.743843 where: bonds (distance) C4'-P energy: -125.238 bonds (distance) P-C4' energy: -116.145 flat angles C4'-P-C4' energy: -127.221 flat angles P-C4'-P energy: -73.330 tors. eta vs tors. theta energy: -125.811 Dist. restrs. and SS energy: 9.997 (S_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: 269 Temperature: 1.250000 Total energy: -1587.972661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.972661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.249749 (E_RNA) where: Base-Base interactions energy: -1006.915 where: short stacking energy: -445.066 Base-Backbone interact. energy: 5.281 local terms energy: -592.615889 where: bonds (distance) C4'-P energy: -141.493 bonds (distance) P-C4' energy: -121.789 flat angles C4'-P-C4' energy: -129.645 flat angles P-C4'-P energy: -73.609 tors. eta vs tors. theta energy: -126.079 Dist. restrs. and SS energy: 6.277 (S_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: 269 Temperature: 1.300000 Total energy: -1274.912206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.912206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.935765 (E_RNA) where: Base-Base interactions energy: -812.404 where: short stacking energy: -327.967 Base-Backbone interact. energy: 8.474 local terms energy: -481.005069 where: bonds (distance) C4'-P energy: -112.210 bonds (distance) P-C4' energy: -114.387 flat angles C4'-P-C4' energy: -100.086 flat angles P-C4'-P energy: -80.718 tors. eta vs tors. theta energy: -73.604 Dist. restrs. and SS energy: 10.024 (S_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: 269 Temperature: 1.350000 Total energy: -1163.195335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.195335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.499613 (E_RNA) where: Base-Base interactions energy: -752.503 where: short stacking energy: -301.190 Base-Backbone interact. energy: -4.211 local terms energy: -426.785515 where: bonds (distance) C4'-P energy: -100.801 bonds (distance) P-C4' energy: -102.810 flat angles C4'-P-C4' energy: -106.477 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 20.304 (S_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: 270 Temperature: 0.900000 Total energy: -2404.700700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.700700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.591343 (E_RNA) where: Base-Base interactions energy: -1666.962 where: short stacking energy: -677.269 Base-Backbone interact. energy: -4.251 local terms energy: -743.378755 where: bonds (distance) C4'-P energy: -136.326 bonds (distance) P-C4' energy: -141.185 flat angles C4'-P-C4' energy: -150.003 flat angles P-C4'-P energy: -109.174 tors. eta vs tors. theta energy: -206.691 Dist. restrs. and SS energy: 9.891 (S_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: 270 Temperature: 0.950000 Total energy: -2341.908344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.908344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.966527 (E_RNA) where: Base-Base interactions energy: -1558.020 where: short stacking energy: -699.472 Base-Backbone interact. energy: -6.899 local terms energy: -782.047776 where: bonds (distance) C4'-P energy: -127.531 bonds (distance) P-C4' energy: -145.073 flat angles C4'-P-C4' energy: -167.433 flat angles P-C4'-P energy: -111.952 tors. eta vs tors. theta energy: -230.059 Dist. restrs. and SS energy: 5.058 (S_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: -2160.547157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.547157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.118168 (E_RNA) where: Base-Base interactions energy: -1494.192 where: short stacking energy: -605.868 Base-Backbone interact. energy: -2.988 local terms energy: -667.938190 where: bonds (distance) C4'-P energy: -117.506 bonds (distance) P-C4' energy: -131.546 flat angles C4'-P-C4' energy: -156.520 flat angles P-C4'-P energy: -90.403 tors. eta vs tors. theta energy: -171.964 Dist. restrs. and SS energy: 4.571 (S_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: 270 Temperature: 1.050000 Total energy: -2000.314382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.314382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.278852 (E_RNA) where: Base-Base interactions energy: -1317.306 where: short stacking energy: -581.810 Base-Backbone interact. energy: -0.748 local terms energy: -684.224192 where: bonds (distance) C4'-P energy: -124.169 bonds (distance) P-C4' energy: -129.336 flat angles C4'-P-C4' energy: -145.047 flat angles P-C4'-P energy: -102.496 tors. eta vs tors. theta energy: -183.176 Dist. restrs. and SS energy: 1.964 (S_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: 270 Temperature: 1.100000 Total energy: -1955.871319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.871319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.132716 (E_RNA) where: Base-Base interactions energy: -1294.981 where: short stacking energy: -560.513 Base-Backbone interact. energy: -3.716 local terms energy: -659.436511 where: bonds (distance) C4'-P energy: -127.695 bonds (distance) P-C4' energy: -131.901 flat angles C4'-P-C4' energy: -147.085 flat angles P-C4'-P energy: -83.294 tors. eta vs tors. theta energy: -169.462 Dist. restrs. and SS energy: 2.261 (S_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: 270 Temperature: 1.150000 Total energy: -1710.789047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.789047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.236616 (E_RNA) where: Base-Base interactions energy: -1118.046 where: short stacking energy: -459.718 Base-Backbone interact. energy: -4.112 local terms energy: -592.079152 where: bonds (distance) C4'-P energy: -120.000 bonds (distance) P-C4' energy: -122.275 flat angles C4'-P-C4' energy: -126.911 flat angles P-C4'-P energy: -93.106 tors. eta vs tors. theta energy: -129.787 Dist. restrs. and SS energy: 3.448 (S_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: 270 Temperature: 1.200000 Total energy: -1630.567798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.567798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.850123 (E_RNA) where: Base-Base interactions energy: -1106.717 where: short stacking energy: -455.835 Base-Backbone interact. energy: 0.686 local terms energy: -535.819152 where: bonds (distance) C4'-P energy: -118.464 bonds (distance) P-C4' energy: -100.371 flat angles C4'-P-C4' energy: -110.021 flat angles P-C4'-P energy: -94.597 tors. eta vs tors. theta energy: -112.366 Dist. restrs. and SS energy: 11.282 (S_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: 270 Temperature: 1.250000 Total energy: -1525.126299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.126299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.501751 (E_RNA) where: Base-Base interactions energy: -1024.389 where: short stacking energy: -456.991 Base-Backbone interact. energy: -1.917 local terms energy: -506.196085 where: bonds (distance) C4'-P energy: -110.565 bonds (distance) P-C4' energy: -111.061 flat angles C4'-P-C4' energy: -108.341 flat angles P-C4'-P energy: -73.459 tors. eta vs tors. theta energy: -102.770 Dist. restrs. and SS energy: 7.375 (S_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: 270 Temperature: 1.300000 Total energy: -1302.913637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.913637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.294581 (E_RNA) where: Base-Base interactions energy: -812.840 where: short stacking energy: -348.949 Base-Backbone interact. energy: -0.340 local terms energy: -501.114909 where: bonds (distance) C4'-P energy: -106.274 bonds (distance) P-C4' energy: -104.395 flat angles C4'-P-C4' energy: -122.286 flat angles P-C4'-P energy: -78.846 tors. eta vs tors. theta energy: -89.313 Dist. restrs. and SS energy: 11.381 (S_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: 270 Temperature: 1.350000 Total energy: -1204.263274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.263274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.876875 (E_RNA) where: Base-Base interactions energy: -754.194 where: short stacking energy: -320.865 Base-Backbone interact. energy: 4.361 local terms energy: -471.044518 where: bonds (distance) C4'-P energy: -108.261 bonds (distance) P-C4' energy: -118.106 flat angles C4'-P-C4' energy: -95.194 flat angles P-C4'-P energy: -70.947 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: 16.614 (S_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: 271 Temperature: 0.900000 Total energy: -2469.942469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.942469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.162616 (E_RNA) where: Base-Base interactions energy: -1718.564 where: short stacking energy: -707.932 Base-Backbone interact. energy: -0.861 local terms energy: -760.737785 where: bonds (distance) C4'-P energy: -140.171 bonds (distance) P-C4' energy: -137.115 flat angles C4'-P-C4' energy: -158.121 flat angles P-C4'-P energy: -105.871 tors. eta vs tors. theta energy: -219.460 Dist. restrs. and SS energy: 10.220 (S_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: 271 Temperature: 0.950000 Total energy: -2339.673461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.673461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.664382 (E_RNA) where: Base-Base interactions energy: -1559.460 where: short stacking energy: -682.079 Base-Backbone interact. energy: -4.022 local terms energy: -781.182884 where: bonds (distance) C4'-P energy: -137.465 bonds (distance) P-C4' energy: -146.272 flat angles C4'-P-C4' energy: -150.392 flat angles P-C4'-P energy: -121.866 tors. eta vs tors. theta energy: -225.188 Dist. restrs. and SS energy: 4.991 (S_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: -2178.276499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.276499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.239570 (E_RNA) where: Base-Base interactions energy: -1480.402 where: short stacking energy: -646.922 Base-Backbone interact. energy: 1.906 local terms energy: -705.743019 where: bonds (distance) C4'-P energy: -123.957 bonds (distance) P-C4' energy: -130.678 flat angles C4'-P-C4' energy: -154.577 flat angles P-C4'-P energy: -114.581 tors. eta vs tors. theta energy: -181.950 Dist. restrs. and SS energy: 5.963 (S_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: 271 Temperature: 1.050000 Total energy: -2019.720236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.720236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.315977 (E_RNA) where: Base-Base interactions energy: -1391.246 where: short stacking energy: -586.334 Base-Backbone interact. energy: -1.267 local terms energy: -629.802803 where: bonds (distance) C4'-P energy: -124.025 bonds (distance) P-C4' energy: -121.570 flat angles C4'-P-C4' energy: -137.534 flat angles P-C4'-P energy: -75.123 tors. eta vs tors. theta energy: -171.551 Dist. restrs. and SS energy: 2.596 (S_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: -1950.432918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.432918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.916903 (E_RNA) where: Base-Base interactions energy: -1294.785 where: short stacking energy: -582.602 Base-Backbone interact. energy: -2.659 local terms energy: -656.472458 where: bonds (distance) C4'-P energy: -125.822 bonds (distance) P-C4' energy: -127.792 flat angles C4'-P-C4' energy: -141.343 flat angles P-C4'-P energy: -75.847 tors. eta vs tors. theta energy: -185.668 Dist. restrs. and SS energy: 3.484 (S_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: 271 Temperature: 1.150000 Total energy: -1683.630488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.630488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.224532 (E_RNA) where: Base-Base interactions energy: -1114.043 where: short stacking energy: -470.978 Base-Backbone interact. energy: -5.298 local terms energy: -572.883005 where: bonds (distance) C4'-P energy: -109.001 bonds (distance) P-C4' energy: -127.714 flat angles C4'-P-C4' energy: -139.047 flat angles P-C4'-P energy: -76.509 tors. eta vs tors. theta energy: -120.612 Dist. restrs. and SS energy: 8.594 (S_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: 271 Temperature: 1.200000 Total energy: -1656.512873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.512873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.553652 (E_RNA) where: Base-Base interactions energy: -1095.460 where: short stacking energy: -464.886 Base-Backbone interact. energy: 4.285 local terms energy: -568.379001 where: bonds (distance) C4'-P energy: -121.790 bonds (distance) P-C4' energy: -117.658 flat angles C4'-P-C4' energy: -131.920 flat angles P-C4'-P energy: -81.626 tors. eta vs tors. theta energy: -115.385 Dist. restrs. and SS energy: 3.041 (S_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: 271 Temperature: 1.250000 Total energy: -1524.625282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.625282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.485760 (E_RNA) where: Base-Base interactions energy: -980.584 where: short stacking energy: -425.756 Base-Backbone interact. energy: 0.490 local terms energy: -546.392140 where: bonds (distance) C4'-P energy: -121.113 bonds (distance) P-C4' energy: -114.231 flat angles C4'-P-C4' energy: -124.550 flat angles P-C4'-P energy: -71.305 tors. eta vs tors. theta energy: -115.193 Dist. restrs. and SS energy: 1.860 (S_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: 271 Temperature: 1.300000 Total energy: -1305.813391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.813391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.611704 (E_RNA) where: Base-Base interactions energy: -835.576 where: short stacking energy: -379.676 Base-Backbone interact. energy: -4.944 local terms energy: -486.091722 where: bonds (distance) C4'-P energy: -86.608 bonds (distance) P-C4' energy: -127.150 flat angles C4'-P-C4' energy: -121.230 flat angles P-C4'-P energy: -75.864 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 20.798 (S_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: 271 Temperature: 1.350000 Total energy: -1126.885469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.885469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.503294 (E_RNA) where: Base-Base interactions energy: -701.751 where: short stacking energy: -289.962 Base-Backbone interact. energy: -1.508 local terms energy: -444.243829 where: bonds (distance) C4'-P energy: -100.616 bonds (distance) P-C4' energy: -108.316 flat angles C4'-P-C4' energy: -113.035 flat angles P-C4'-P energy: -77.139 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 20.618 (S_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: 272 Temperature: 0.900000 Total energy: -2456.059527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.059527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.689866 (E_RNA) where: Base-Base interactions energy: -1707.756 where: short stacking energy: -699.088 Base-Backbone interact. energy: -3.461 local terms energy: -753.472979 where: bonds (distance) C4'-P energy: -141.637 bonds (distance) P-C4' energy: -143.237 flat angles C4'-P-C4' energy: -156.231 flat angles P-C4'-P energy: -101.229 tors. eta vs tors. theta energy: -211.139 Dist. restrs. and SS energy: 8.630 (S_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: 272 Temperature: 0.950000 Total energy: -2324.517617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.517617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.918953 (E_RNA) where: Base-Base interactions energy: -1603.987 where: short stacking energy: -708.156 Base-Backbone interact. energy: -5.172 local terms energy: -718.759977 where: bonds (distance) C4'-P energy: -131.330 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -145.140 flat angles P-C4'-P energy: -106.371 tors. eta vs tors. theta energy: -211.650 Dist. restrs. and SS energy: 3.401 (S_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: -2181.253622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.253622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.856561 (E_RNA) where: Base-Base interactions energy: -1463.551 where: short stacking energy: -632.659 Base-Backbone interact. energy: -2.123 local terms energy: -721.182434 where: bonds (distance) C4'-P energy: -129.022 bonds (distance) P-C4' energy: -137.667 flat angles C4'-P-C4' energy: -152.051 flat angles P-C4'-P energy: -107.186 tors. eta vs tors. theta energy: -195.255 Dist. restrs. and SS energy: 5.603 (S_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: 272 Temperature: 1.050000 Total energy: -2000.550991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.550991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.419220 (E_RNA) where: Base-Base interactions energy: -1353.568 where: short stacking energy: -589.072 Base-Backbone interact. energy: -0.653 local terms energy: -649.198511 where: bonds (distance) C4'-P energy: -116.797 bonds (distance) P-C4' energy: -112.725 flat angles C4'-P-C4' energy: -147.269 flat angles P-C4'-P energy: -83.940 tors. eta vs tors. theta energy: -188.468 Dist. restrs. and SS energy: 2.868 (S_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: -1913.808480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.808480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.820113 (E_RNA) where: Base-Base interactions energy: -1249.808 where: short stacking energy: -530.409 Base-Backbone interact. energy: -0.369 local terms energy: -667.642933 where: bonds (distance) C4'-P energy: -124.615 bonds (distance) P-C4' energy: -138.049 flat angles C4'-P-C4' energy: -148.780 flat angles P-C4'-P energy: -91.403 tors. eta vs tors. theta energy: -164.795 Dist. restrs. and SS energy: 4.012 (S_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: 272 Temperature: 1.150000 Total energy: -1706.825481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.825481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.661320 (E_RNA) where: Base-Base interactions energy: -1126.462 where: short stacking energy: -494.142 Base-Backbone interact. energy: -3.076 local terms energy: -587.123064 where: bonds (distance) C4'-P energy: -129.449 bonds (distance) P-C4' energy: -126.686 flat angles C4'-P-C4' energy: -120.471 flat angles P-C4'-P energy: -63.714 tors. eta vs tors. theta energy: -146.803 Dist. restrs. and SS energy: 9.836 (S_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: 272 Temperature: 1.200000 Total energy: -1647.105679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.105679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.275180 (E_RNA) where: Base-Base interactions energy: -1088.118 where: short stacking energy: -491.321 Base-Backbone interact. energy: 1.615 local terms energy: -567.772460 where: bonds (distance) C4'-P energy: -123.942 bonds (distance) P-C4' energy: -111.398 flat angles C4'-P-C4' energy: -126.910 flat angles P-C4'-P energy: -74.902 tors. eta vs tors. theta energy: -130.620 Dist. restrs. and SS energy: 7.170 (S_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: 272 Temperature: 1.250000 Total energy: -1497.007270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.007270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.489404 (E_RNA) where: Base-Base interactions energy: -963.813 where: short stacking energy: -414.198 Base-Backbone interact. energy: 5.026 local terms energy: -542.702430 where: bonds (distance) C4'-P energy: -116.599 bonds (distance) P-C4' energy: -123.400 flat angles C4'-P-C4' energy: -132.644 flat angles P-C4'-P energy: -64.060 tors. eta vs tors. theta energy: -105.999 Dist. restrs. and SS energy: 4.482 (S_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: 272 Temperature: 1.300000 Total energy: -1384.675071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.675071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.856858 (E_RNA) where: Base-Base interactions energy: -879.714 where: short stacking energy: -372.526 Base-Backbone interact. energy: -0.451 local terms energy: -517.691503 where: bonds (distance) C4'-P energy: -111.147 bonds (distance) P-C4' energy: -131.757 flat angles C4'-P-C4' energy: -112.286 flat angles P-C4'-P energy: -76.632 tors. eta vs tors. theta energy: -85.869 Dist. restrs. and SS energy: 13.182 (S_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: 272 Temperature: 1.350000 Total energy: -1189.197821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.197821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.730513 (E_RNA) where: Base-Base interactions energy: -775.036 where: short stacking energy: -329.357 Base-Backbone interact. energy: 0.441 local terms energy: -439.136038 where: bonds (distance) C4'-P energy: -97.301 bonds (distance) P-C4' energy: -96.768 flat angles C4'-P-C4' energy: -86.925 flat angles P-C4'-P energy: -91.053 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 24.533 (S_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: 273 Temperature: 0.900000 Total energy: -2409.556469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.556469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.803687 (E_RNA) where: Base-Base interactions energy: -1659.411 where: short stacking energy: -680.538 Base-Backbone interact. energy: -0.477 local terms energy: -758.914927 where: bonds (distance) C4'-P energy: -142.671 bonds (distance) P-C4' energy: -143.520 flat angles C4'-P-C4' energy: -163.704 flat angles P-C4'-P energy: -98.106 tors. eta vs tors. theta energy: -210.914 Dist. restrs. and SS energy: 9.247 (S_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: 273 Temperature: 0.950000 Total energy: -2327.759704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.759704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.800960 (E_RNA) where: Base-Base interactions energy: -1543.651 where: short stacking energy: -665.652 Base-Backbone interact. energy: -3.581 local terms energy: -785.568156 where: bonds (distance) C4'-P energy: -143.603 bonds (distance) P-C4' energy: -149.248 flat angles C4'-P-C4' energy: -163.861 flat angles P-C4'-P energy: -107.161 tors. eta vs tors. theta energy: -221.695 Dist. restrs. and SS energy: 5.041 (S_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: -2162.141599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.141599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.564296 (E_RNA) where: Base-Base interactions energy: -1462.283 where: short stacking energy: -605.471 Base-Backbone interact. energy: 7.051 local terms energy: -713.332222 where: bonds (distance) C4'-P energy: -117.776 bonds (distance) P-C4' energy: -143.320 flat angles C4'-P-C4' energy: -155.196 flat angles P-C4'-P energy: -109.666 tors. eta vs tors. theta energy: -187.374 Dist. restrs. and SS energy: 6.423 (S_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: 273 Temperature: 1.050000 Total energy: -2014.210270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.210270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.997508 (E_RNA) where: Base-Base interactions energy: -1354.602 where: short stacking energy: -595.795 Base-Backbone interact. energy: 0.337 local terms energy: -662.732648 where: bonds (distance) C4'-P energy: -111.586 bonds (distance) P-C4' energy: -128.494 flat angles C4'-P-C4' energy: -144.778 flat angles P-C4'-P energy: -94.711 tors. eta vs tors. theta energy: -183.163 Dist. restrs. and SS energy: 2.787 (S_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: -1998.415867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.415867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.802713 (E_RNA) where: Base-Base interactions energy: -1374.631 where: short stacking energy: -594.113 Base-Backbone interact. energy: -2.912 local terms energy: -622.259858 where: bonds (distance) C4'-P energy: -105.535 bonds (distance) P-C4' energy: -113.239 flat angles C4'-P-C4' energy: -147.159 flat angles P-C4'-P energy: -77.022 tors. eta vs tors. theta energy: -179.303 Dist. restrs. and SS energy: 1.387 (S_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: 273 Temperature: 1.150000 Total energy: -1759.549504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.549504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.817268 (E_RNA) where: Base-Base interactions energy: -1164.656 where: short stacking energy: -491.185 Base-Backbone interact. energy: -0.253 local terms energy: -604.908206 where: bonds (distance) C4'-P energy: -123.619 bonds (distance) P-C4' energy: -130.769 flat angles C4'-P-C4' energy: -133.010 flat angles P-C4'-P energy: -69.845 tors. eta vs tors. theta energy: -147.665 Dist. restrs. and SS energy: 10.268 (S_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: 273 Temperature: 1.200000 Total energy: -1625.861688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.861688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.490717 (E_RNA) where: Base-Base interactions energy: -1079.383 where: short stacking energy: -466.833 Base-Backbone interact. energy: 0.801 local terms energy: -549.908965 where: bonds (distance) C4'-P energy: -117.307 bonds (distance) P-C4' energy: -119.209 flat angles C4'-P-C4' energy: -113.963 flat angles P-C4'-P energy: -85.621 tors. eta vs tors. theta energy: -113.808 Dist. restrs. and SS energy: 2.629 (S_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: 273 Temperature: 1.250000 Total energy: -1516.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.560216 (E_RNA) where: Base-Base interactions energy: -1005.313 where: short stacking energy: -435.084 Base-Backbone interact. energy: -0.743 local terms energy: -513.505114 where: bonds (distance) C4'-P energy: -95.807 bonds (distance) P-C4' energy: -118.173 flat angles C4'-P-C4' energy: -128.376 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -117.986 Dist. restrs. and SS energy: 3.461 (S_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: 273 Temperature: 1.300000 Total energy: -1361.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.355214 (E_RNA) where: Base-Base interactions energy: -899.130 where: short stacking energy: -371.766 Base-Backbone interact. energy: -3.686 local terms energy: -470.539508 where: bonds (distance) C4'-P energy: -88.024 bonds (distance) P-C4' energy: -108.247 flat angles C4'-P-C4' energy: -115.349 flat angles P-C4'-P energy: -79.357 tors. eta vs tors. theta energy: -79.562 Dist. restrs. and SS energy: 12.197 (S_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: 273 Temperature: 1.350000 Total energy: -1217.281274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.281274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.762311 (E_RNA) where: Base-Base interactions energy: -773.840 where: short stacking energy: -324.816 Base-Backbone interact. energy: 0.564 local terms energy: -469.487127 where: bonds (distance) C4'-P energy: -125.154 bonds (distance) P-C4' energy: -106.060 flat angles C4'-P-C4' energy: -115.250 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 25.481 (S_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: 274 Temperature: 0.900000 Total energy: -2433.496259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.496259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.197045 (E_RNA) where: Base-Base interactions energy: -1693.000 where: short stacking energy: -694.744 Base-Backbone interact. energy: -1.226 local terms energy: -748.970970 where: bonds (distance) C4'-P energy: -137.088 bonds (distance) P-C4' energy: -132.819 flat angles C4'-P-C4' energy: -162.620 flat angles P-C4'-P energy: -107.335 tors. eta vs tors. theta energy: -209.108 Dist. restrs. and SS energy: 9.701 (S_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: 274 Temperature: 0.950000 Total energy: -2376.829933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.829933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.900511 (E_RNA) where: Base-Base interactions energy: -1604.340 where: short stacking energy: -706.890 Base-Backbone interact. energy: -5.015 local terms energy: -771.545457 where: bonds (distance) C4'-P energy: -131.118 bonds (distance) P-C4' energy: -131.163 flat angles C4'-P-C4' energy: -169.273 flat angles P-C4'-P energy: -98.950 tors. eta vs tors. theta energy: -241.041 Dist. restrs. and SS energy: 4.071 (S_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: 274 Temperature: 1.000000 Total energy: -2153.511129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.511129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.239381 (E_RNA) where: Base-Base interactions energy: -1467.294 where: short stacking energy: -614.511 Base-Backbone interact. energy: -1.966 local terms energy: -688.979307 where: bonds (distance) C4'-P energy: -129.311 bonds (distance) P-C4' energy: -133.809 flat angles C4'-P-C4' energy: -157.044 flat angles P-C4'-P energy: -87.101 tors. eta vs tors. theta energy: -181.714 Dist. restrs. and SS energy: 4.728 (S_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: 274 Temperature: 1.050000 Total energy: -1981.095738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.095738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.730025 (E_RNA) where: Base-Base interactions energy: -1331.981 where: short stacking energy: -584.609 Base-Backbone interact. energy: -1.468 local terms energy: -652.280776 where: bonds (distance) C4'-P energy: -133.325 bonds (distance) P-C4' energy: -127.895 flat angles C4'-P-C4' energy: -139.625 flat angles P-C4'-P energy: -82.783 tors. eta vs tors. theta energy: -168.653 Dist. restrs. and SS energy: 4.634 (S_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: -1957.608866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.608866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.324718 (E_RNA) where: Base-Base interactions energy: -1308.784 where: short stacking energy: -569.606 Base-Backbone interact. energy: 2.436 local terms energy: -653.976591 where: bonds (distance) C4'-P energy: -119.126 bonds (distance) P-C4' energy: -123.032 flat angles C4'-P-C4' energy: -133.035 flat angles P-C4'-P energy: -97.523 tors. eta vs tors. theta energy: -181.260 Dist. restrs. and SS energy: 2.716 (S_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: 274 Temperature: 1.150000 Total energy: -1743.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.776423 (E_RNA) where: Base-Base interactions energy: -1143.354 where: short stacking energy: -483.653 Base-Backbone interact. energy: -2.890 local terms energy: -609.532536 where: bonds (distance) C4'-P energy: -112.812 bonds (distance) P-C4' energy: -123.760 flat angles C4'-P-C4' energy: -143.218 flat angles P-C4'-P energy: -83.415 tors. eta vs tors. theta energy: -146.328 Dist. restrs. and SS energy: 12.207 (S_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: 274 Temperature: 1.200000 Total energy: -1620.197064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.493420 (E_RNA) where: Base-Base interactions energy: -1024.331 where: short stacking energy: -417.196 Base-Backbone interact. energy: -0.050 local terms energy: -599.112413 where: bonds (distance) C4'-P energy: -120.002 bonds (distance) P-C4' energy: -127.018 flat angles C4'-P-C4' energy: -132.397 flat angles P-C4'-P energy: -89.205 tors. eta vs tors. theta energy: -130.491 Dist. restrs. and SS energy: 3.296 (S_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: 274 Temperature: 1.250000 Total energy: -1567.982054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.982054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.489241 (E_RNA) where: Base-Base interactions energy: -1012.456 where: short stacking energy: -437.904 Base-Backbone interact. energy: -0.335 local terms energy: -557.698671 where: bonds (distance) C4'-P energy: -110.804 bonds (distance) P-C4' energy: -113.533 flat angles C4'-P-C4' energy: -123.521 flat angles P-C4'-P energy: -95.044 tors. eta vs tors. theta energy: -114.797 Dist. restrs. and SS energy: 2.507 (S_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: 274 Temperature: 1.300000 Total energy: -1336.634931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.634931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.502712 (E_RNA) where: Base-Base interactions energy: -865.814 where: short stacking energy: -371.499 Base-Backbone interact. energy: -3.323 local terms energy: -479.365243 where: bonds (distance) C4'-P energy: -112.047 bonds (distance) P-C4' energy: -109.776 flat angles C4'-P-C4' energy: -122.702 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 11.868 (S_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: 274 Temperature: 1.350000 Total energy: -1160.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.539411 (E_RNA) where: Base-Base interactions energy: -725.700 where: short stacking energy: -308.624 Base-Backbone interact. energy: 1.953 local terms energy: -462.792096 where: bonds (distance) C4'-P energy: -107.945 bonds (distance) P-C4' energy: -125.848 flat angles C4'-P-C4' energy: -113.331 flat angles P-C4'-P energy: -68.685 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 25.813 (S_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: 275 Temperature: 0.900000 Total energy: -2424.282100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.282100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.189958 (E_RNA) where: Base-Base interactions energy: -1705.961 where: short stacking energy: -702.556 Base-Backbone interact. energy: -1.324 local terms energy: -725.905637 where: bonds (distance) C4'-P energy: -138.821 bonds (distance) P-C4' energy: -130.590 flat angles C4'-P-C4' energy: -156.835 flat angles P-C4'-P energy: -93.800 tors. eta vs tors. theta energy: -205.860 Dist. restrs. and SS energy: 8.908 (S_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: 275 Temperature: 0.950000 Total energy: -2337.779082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.779082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.144256 (E_RNA) where: Base-Base interactions energy: -1588.138 where: short stacking energy: -699.307 Base-Backbone interact. energy: -3.352 local terms energy: -749.653889 where: bonds (distance) C4'-P energy: -132.045 bonds (distance) P-C4' energy: -130.171 flat angles C4'-P-C4' energy: -161.389 flat angles P-C4'-P energy: -105.478 tors. eta vs tors. theta energy: -220.570 Dist. restrs. and SS energy: 3.365 (S_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: 275 Temperature: 1.000000 Total energy: -2151.003073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.003073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.843862 (E_RNA) where: Base-Base interactions energy: -1496.196 where: short stacking energy: -643.908 Base-Backbone interact. energy: -4.544 local terms energy: -654.104055 where: bonds (distance) C4'-P energy: -121.363 bonds (distance) P-C4' energy: -116.127 flat angles C4'-P-C4' energy: -133.509 flat angles P-C4'-P energy: -95.979 tors. eta vs tors. theta energy: -187.125 Dist. restrs. and SS energy: 3.841 (S_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: 275 Temperature: 1.050000 Total energy: -2038.929894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.929894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.529505 (E_RNA) where: Base-Base interactions energy: -1340.979 where: short stacking energy: -606.231 Base-Backbone interact. energy: -0.333 local terms energy: -700.217573 where: bonds (distance) C4'-P energy: -117.118 bonds (distance) P-C4' energy: -142.359 flat angles C4'-P-C4' energy: -151.030 flat angles P-C4'-P energy: -98.389 tors. eta vs tors. theta energy: -191.321 Dist. restrs. and SS energy: 2.600 (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: 275 Temperature: 1.100000 Total energy: -1950.304562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.304562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.135450 (E_RNA) where: Base-Base interactions energy: -1302.656 where: short stacking energy: -560.950 Base-Backbone interact. energy: 0.076 local terms energy: -652.555552 where: bonds (distance) C4'-P energy: -104.103 bonds (distance) P-C4' energy: -134.231 flat angles C4'-P-C4' energy: -157.248 flat angles P-C4'-P energy: -87.211 tors. eta vs tors. theta energy: -169.762 Dist. restrs. and SS energy: 4.831 (S_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: 275 Temperature: 1.150000 Total energy: -1704.713890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.713890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.860876 (E_RNA) where: Base-Base interactions energy: -1110.547 where: short stacking energy: -456.614 Base-Backbone interact. energy: -0.993 local terms energy: -599.321093 where: bonds (distance) C4'-P energy: -124.123 bonds (distance) P-C4' energy: -113.825 flat angles C4'-P-C4' energy: -141.937 flat angles P-C4'-P energy: -94.992 tors. eta vs tors. theta energy: -124.445 Dist. restrs. and SS energy: 6.147 (S_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: 275 Temperature: 1.200000 Total energy: -1665.841302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.291775 (E_RNA) where: Base-Base interactions energy: -1100.587 where: short stacking energy: -474.495 Base-Backbone interact. energy: -1.527 local terms energy: -572.177515 where: bonds (distance) C4'-P energy: -105.873 bonds (distance) P-C4' energy: -124.140 flat angles C4'-P-C4' energy: -120.928 flat angles P-C4'-P energy: -94.897 tors. eta vs tors. theta energy: -126.340 Dist. restrs. and SS energy: 8.450 (S_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: 275 Temperature: 1.250000 Total energy: -1520.452855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.452855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.302187 (E_RNA) where: Base-Base interactions energy: -973.146 where: short stacking energy: -434.851 Base-Backbone interact. energy: 3.266 local terms energy: -553.422203 where: bonds (distance) C4'-P energy: -122.957 bonds (distance) P-C4' energy: -138.511 flat angles C4'-P-C4' energy: -106.171 flat angles P-C4'-P energy: -83.118 tors. eta vs tors. theta energy: -102.665 Dist. restrs. and SS energy: 2.849 (S_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: 275 Temperature: 1.300000 Total energy: -1333.621899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.621899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.866205 (E_RNA) where: Base-Base interactions energy: -834.565 where: short stacking energy: -342.542 Base-Backbone interact. energy: -3.052 local terms energy: -509.248982 where: bonds (distance) C4'-P energy: -117.542 bonds (distance) P-C4' energy: -114.235 flat angles C4'-P-C4' energy: -125.432 flat angles P-C4'-P energy: -83.111 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 13.244 (S_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: 275 Temperature: 1.350000 Total energy: -1230.926290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.926290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.210795 (E_RNA) where: Base-Base interactions energy: -819.182 where: short stacking energy: -332.698 Base-Backbone interact. energy: -5.487 local terms energy: -416.542319 where: bonds (distance) C4'-P energy: -97.536 bonds (distance) P-C4' energy: -102.561 flat angles C4'-P-C4' energy: -99.601 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: 10.285 (S_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: -2441.092765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.092765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.936408 (E_RNA) where: Base-Base interactions energy: -1711.995 where: short stacking energy: -703.209 Base-Backbone interact. energy: -2.692 local terms energy: -735.248866 where: bonds (distance) C4'-P energy: -126.429 bonds (distance) P-C4' energy: -131.499 flat angles C4'-P-C4' energy: -164.253 flat angles P-C4'-P energy: -107.491 tors. eta vs tors. theta energy: -205.576 Dist. restrs. and SS energy: 8.844 (S_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: -2332.208347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.208347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.276049 (E_RNA) where: Base-Base interactions energy: -1578.065 where: short stacking energy: -699.485 Base-Backbone interact. energy: -6.457 local terms energy: -751.754432 where: bonds (distance) C4'-P energy: -124.637 bonds (distance) P-C4' energy: -127.970 flat angles C4'-P-C4' energy: -170.771 flat angles P-C4'-P energy: -106.037 tors. eta vs tors. theta energy: -222.339 Dist. restrs. and SS energy: 4.068 (S_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: 276 Temperature: 1.000000 Total energy: -2136.427054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.427054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.233861 (E_RNA) where: Base-Base interactions energy: -1475.219 where: short stacking energy: -635.419 Base-Backbone interact. energy: 0.512 local terms energy: -666.527113 where: bonds (distance) C4'-P energy: -110.924 bonds (distance) P-C4' energy: -143.593 flat angles C4'-P-C4' energy: -144.210 flat angles P-C4'-P energy: -88.184 tors. eta vs tors. theta energy: -179.615 Dist. restrs. and SS energy: 4.807 (S_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: 276 Temperature: 1.050000 Total energy: -2007.269484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.269484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.909586 (E_RNA) where: Base-Base interactions energy: -1349.306 where: short stacking energy: -570.712 Base-Backbone interact. energy: -2.464 local terms energy: -657.139801 where: bonds (distance) C4'-P energy: -115.202 bonds (distance) P-C4' energy: -138.429 flat angles C4'-P-C4' energy: -147.648 flat angles P-C4'-P energy: -84.159 tors. eta vs tors. theta energy: -171.703 Dist. restrs. and SS energy: 1.640 (S_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: 276 Temperature: 1.100000 Total energy: -1921.104191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.104191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.795515 (E_RNA) where: Base-Base interactions energy: -1257.781 where: short stacking energy: -536.219 Base-Backbone interact. energy: -1.193 local terms energy: -667.821410 where: bonds (distance) C4'-P energy: -124.911 bonds (distance) P-C4' energy: -123.724 flat angles C4'-P-C4' energy: -152.011 flat angles P-C4'-P energy: -93.536 tors. eta vs tors. theta energy: -173.640 Dist. restrs. and SS energy: 5.691 (S_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: 276 Temperature: 1.150000 Total energy: -1712.699600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.699600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.722062 (E_RNA) where: Base-Base interactions energy: -1108.502 where: short stacking energy: -505.248 Base-Backbone interact. energy: -1.359 local terms energy: -608.860746 where: bonds (distance) C4'-P energy: -106.572 bonds (distance) P-C4' energy: -117.789 flat angles C4'-P-C4' energy: -143.723 flat angles P-C4'-P energy: -93.829 tors. eta vs tors. theta energy: -146.948 Dist. restrs. and SS energy: 6.022 (S_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: 276 Temperature: 1.200000 Total energy: -1691.253506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.253506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.071430 (E_RNA) where: Base-Base interactions energy: -1129.663 where: short stacking energy: -463.294 Base-Backbone interact. energy: -2.541 local terms energy: -569.867492 where: bonds (distance) C4'-P energy: -131.792 bonds (distance) P-C4' energy: -125.169 flat angles C4'-P-C4' energy: -121.495 flat angles P-C4'-P energy: -71.850 tors. eta vs tors. theta energy: -119.561 Dist. restrs. and SS energy: 10.818 (S_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: 276 Temperature: 1.250000 Total energy: -1488.431798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.431798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.254015 (E_RNA) where: Base-Base interactions energy: -952.166 where: short stacking energy: -422.745 Base-Backbone interact. energy: -4.832 local terms energy: -534.255809 where: bonds (distance) C4'-P energy: -114.728 bonds (distance) P-C4' energy: -123.982 flat angles C4'-P-C4' energy: -116.018 flat angles P-C4'-P energy: -83.141 tors. eta vs tors. theta energy: -96.386 Dist. restrs. and SS energy: 2.822 (S_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: 276 Temperature: 1.300000 Total energy: -1247.338264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.338264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.144408 (E_RNA) where: Base-Base interactions energy: -812.810 where: short stacking energy: -338.605 Base-Backbone interact. energy: -6.567 local terms energy: -445.767288 where: bonds (distance) C4'-P energy: -106.503 bonds (distance) P-C4' energy: -101.652 flat angles C4'-P-C4' energy: -119.301 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 17.806 (S_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: 276 Temperature: 1.350000 Total energy: -1290.436074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.436074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.071328 (E_RNA) where: Base-Base interactions energy: -796.675 where: short stacking energy: -326.051 Base-Backbone interact. energy: -1.687 local terms energy: -506.710045 where: bonds (distance) C4'-P energy: -115.924 bonds (distance) P-C4' energy: -127.111 flat angles C4'-P-C4' energy: -116.513 flat angles P-C4'-P energy: -70.306 tors. eta vs tors. theta energy: -76.855 Dist. restrs. and SS energy: 14.635 (S_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: -2432.797958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.797958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.240702 (E_RNA) where: Base-Base interactions energy: -1670.418 where: short stacking energy: -709.194 Base-Backbone interact. energy: 0.716 local terms energy: -771.538118 where: bonds (distance) C4'-P energy: -129.954 bonds (distance) P-C4' energy: -144.496 flat angles C4'-P-C4' energy: -154.495 flat angles P-C4'-P energy: -119.541 tors. eta vs tors. theta energy: -223.052 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2324.362098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.362098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.555377 (E_RNA) where: Base-Base interactions energy: -1555.135 where: short stacking energy: -675.836 Base-Backbone interact. energy: -6.035 local terms energy: -767.385507 where: bonds (distance) C4'-P energy: -141.100 bonds (distance) P-C4' energy: -144.478 flat angles C4'-P-C4' energy: -158.174 flat angles P-C4'-P energy: -110.148 tors. eta vs tors. theta energy: -213.485 Dist. restrs. and SS energy: 4.193 (S_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: 277 Temperature: 1.000000 Total energy: -2183.792003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.792003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.999692 (E_RNA) where: Base-Base interactions energy: -1468.740 where: short stacking energy: -625.063 Base-Backbone interact. energy: -3.168 local terms energy: -715.092360 where: bonds (distance) C4'-P energy: -139.626 bonds (distance) P-C4' energy: -129.098 flat angles C4'-P-C4' energy: -156.012 flat angles P-C4'-P energy: -95.694 tors. eta vs tors. theta energy: -194.663 Dist. restrs. and SS energy: 3.208 (S_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: -2000.015834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.015834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.388026 (E_RNA) where: Base-Base interactions energy: -1315.011 where: short stacking energy: -592.297 Base-Backbone interact. energy: 0.259 local terms energy: -688.636437 where: bonds (distance) C4'-P energy: -129.938 bonds (distance) P-C4' energy: -134.199 flat angles C4'-P-C4' energy: -147.251 flat angles P-C4'-P energy: -91.203 tors. eta vs tors. theta energy: -186.046 Dist. restrs. and SS energy: 3.372 (S_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: 277 Temperature: 1.100000 Total energy: -1947.428082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.428082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.563575 (E_RNA) where: Base-Base interactions energy: -1318.899 where: short stacking energy: -577.749 Base-Backbone interact. energy: -2.489 local terms energy: -631.175770 where: bonds (distance) C4'-P energy: -127.230 bonds (distance) P-C4' energy: -132.193 flat angles C4'-P-C4' energy: -118.575 flat angles P-C4'-P energy: -94.407 tors. eta vs tors. theta energy: -158.771 Dist. restrs. and SS energy: 5.135 (S_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: 277 Temperature: 1.150000 Total energy: -1787.437016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.437016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.199095 (E_RNA) where: Base-Base interactions energy: -1182.844 where: short stacking energy: -524.870 Base-Backbone interact. energy: 0.620 local terms energy: -607.975814 where: bonds (distance) C4'-P energy: -132.639 bonds (distance) P-C4' energy: -112.988 flat angles C4'-P-C4' energy: -137.653 flat angles P-C4'-P energy: -87.729 tors. eta vs tors. theta energy: -136.967 Dist. restrs. and SS energy: 2.762 (S_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: 277 Temperature: 1.200000 Total energy: -1651.150560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.150560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.294410 (E_RNA) where: Base-Base interactions energy: -1102.973 where: short stacking energy: -437.813 Base-Backbone interact. energy: 1.898 local terms energy: -554.219813 where: bonds (distance) C4'-P energy: -110.659 bonds (distance) P-C4' energy: -119.155 flat angles C4'-P-C4' energy: -137.363 flat angles P-C4'-P energy: -80.081 tors. eta vs tors. theta energy: -106.963 Dist. restrs. and SS energy: 4.144 (S_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: 277 Temperature: 1.250000 Total energy: -1505.676572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.676572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.764699 (E_RNA) where: Base-Base interactions energy: -977.488 where: short stacking energy: -420.424 Base-Backbone interact. energy: -0.154 local terms energy: -533.122673 where: bonds (distance) C4'-P energy: -112.515 bonds (distance) P-C4' energy: -114.038 flat angles C4'-P-C4' energy: -119.204 flat angles P-C4'-P energy: -60.676 tors. eta vs tors. theta energy: -126.689 Dist. restrs. and SS energy: 5.088 (S_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: 277 Temperature: 1.300000 Total energy: -1288.208367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.208367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.324761 (E_RNA) where: Base-Base interactions energy: -821.280 where: short stacking energy: -368.460 Base-Backbone interact. energy: -2.698 local terms energy: -478.346795 where: bonds (distance) C4'-P energy: -88.887 bonds (distance) P-C4' energy: -99.955 flat angles C4'-P-C4' energy: -132.135 flat angles P-C4'-P energy: -63.522 tors. eta vs tors. theta energy: -93.847 Dist. restrs. and SS energy: 14.116 (S_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: 277 Temperature: 1.350000 Total energy: -1293.335772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.665870 (E_RNA) where: Base-Base interactions energy: -812.222 where: short stacking energy: -339.090 Base-Backbone interact. energy: 1.904 local terms energy: -492.348736 where: bonds (distance) C4'-P energy: -111.351 bonds (distance) P-C4' energy: -103.526 flat angles C4'-P-C4' energy: -119.140 flat angles P-C4'-P energy: -69.400 tors. eta vs tors. theta energy: -88.931 Dist. restrs. and SS energy: 9.330 (S_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: -2421.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.945110 (E_RNA) where: Base-Base interactions energy: -1668.133 where: short stacking energy: -705.533 Base-Backbone interact. energy: -4.620 local terms energy: -757.191591 where: bonds (distance) C4'-P energy: -134.623 bonds (distance) P-C4' energy: -147.944 flat angles C4'-P-C4' energy: -159.358 flat angles P-C4'-P energy: -85.445 tors. eta vs tors. theta energy: -229.821 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2342.060260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.060260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.419240 (E_RNA) where: Base-Base interactions energy: -1574.618 where: short stacking energy: -681.673 Base-Backbone interact. energy: -5.362 local terms energy: -766.439275 where: bonds (distance) C4'-P energy: -140.977 bonds (distance) P-C4' energy: -128.427 flat angles C4'-P-C4' energy: -158.078 flat angles P-C4'-P energy: -118.220 tors. eta vs tors. theta energy: -220.737 Dist. restrs. and SS energy: 4.359 (S_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: 278 Temperature: 1.000000 Total energy: -2136.139064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.139064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.736300 (E_RNA) where: Base-Base interactions energy: -1439.480 where: short stacking energy: -611.124 Base-Backbone interact. energy: -2.698 local terms energy: -696.557962 where: bonds (distance) C4'-P energy: -130.886 bonds (distance) P-C4' energy: -123.237 flat angles C4'-P-C4' energy: -155.772 flat angles P-C4'-P energy: -105.248 tors. eta vs tors. theta energy: -181.414 Dist. restrs. and SS energy: 2.597 (S_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: 278 Temperature: 1.050000 Total energy: -1990.836245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.836245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.469533 (E_RNA) where: Base-Base interactions energy: -1361.544 where: short stacking energy: -617.338 Base-Backbone interact. energy: -2.055 local terms energy: -628.870263 where: bonds (distance) C4'-P energy: -116.511 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -125.838 flat angles P-C4'-P energy: -89.583 tors. eta vs tors. theta energy: -175.552 Dist. restrs. and SS energy: 1.633 (S_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: 278 Temperature: 1.100000 Total energy: -1910.035111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.035111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.207350 (E_RNA) where: Base-Base interactions energy: -1290.597 where: short stacking energy: -547.216 Base-Backbone interact. energy: -2.307 local terms energy: -619.304039 where: bonds (distance) C4'-P energy: -124.536 bonds (distance) P-C4' energy: -124.105 flat angles C4'-P-C4' energy: -136.696 flat angles P-C4'-P energy: -78.099 tors. eta vs tors. theta energy: -155.868 Dist. restrs. and SS energy: 2.172 (S_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: 278 Temperature: 1.150000 Total energy: -1780.994235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.994235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.442629 (E_RNA) where: Base-Base interactions energy: -1180.840 where: short stacking energy: -512.655 Base-Backbone interact. energy: -0.860 local terms energy: -602.742633 where: bonds (distance) C4'-P energy: -109.462 bonds (distance) P-C4' energy: -120.357 flat angles C4'-P-C4' energy: -135.188 flat angles P-C4'-P energy: -86.954 tors. eta vs tors. theta energy: -150.782 Dist. restrs. and SS energy: 3.448 (S_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: 278 Temperature: 1.200000 Total energy: -1539.557808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.557808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.634344 (E_RNA) where: Base-Base interactions energy: -987.541 where: short stacking energy: -425.497 Base-Backbone interact. energy: 0.272 local terms energy: -560.364890 where: bonds (distance) C4'-P energy: -132.025 bonds (distance) P-C4' energy: -125.477 flat angles C4'-P-C4' energy: -125.789 flat angles P-C4'-P energy: -73.676 tors. eta vs tors. theta energy: -103.398 Dist. restrs. and SS energy: 8.077 (S_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: 278 Temperature: 1.250000 Total energy: -1533.037480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.037480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.830679 (E_RNA) where: Base-Base interactions energy: -999.635 where: short stacking energy: -465.954 Base-Backbone interact. energy: -1.953 local terms energy: -541.242016 where: bonds (distance) C4'-P energy: -114.990 bonds (distance) P-C4' energy: -100.551 flat angles C4'-P-C4' energy: -123.784 flat angles P-C4'-P energy: -86.472 tors. eta vs tors. theta energy: -115.444 Dist. restrs. and SS energy: 9.793 (S_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: 278 Temperature: 1.300000 Total energy: -1360.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.994554 (E_RNA) where: Base-Base interactions energy: -890.460 where: short stacking energy: -369.378 Base-Backbone interact. energy: -2.217 local terms energy: -479.317042 where: bonds (distance) C4'-P energy: -97.986 bonds (distance) P-C4' energy: -119.363 flat angles C4'-P-C4' energy: -107.280 flat angles P-C4'-P energy: -65.599 tors. eta vs tors. theta energy: -89.089 Dist. restrs. and SS energy: 11.922 (S_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: 278 Temperature: 1.350000 Total energy: -1222.174302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.174302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.089266 (E_RNA) where: Base-Base interactions energy: -819.205 where: short stacking energy: -360.885 Base-Backbone interact. energy: -2.112 local terms energy: -416.771729 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -127.943 flat angles C4'-P-C4' energy: -86.703 flat angles P-C4'-P energy: -61.922 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 15.915 (S_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: -2421.907231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.907231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.315863 (E_RNA) where: Base-Base interactions energy: -1669.503 where: short stacking energy: -714.194 Base-Backbone interact. energy: -2.085 local terms energy: -757.727899 where: bonds (distance) C4'-P energy: -139.498 bonds (distance) P-C4' energy: -146.340 flat angles C4'-P-C4' energy: -141.130 flat angles P-C4'-P energy: -116.885 tors. eta vs tors. theta energy: -213.876 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2329.475574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.475574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.073572 (E_RNA) where: Base-Base interactions energy: -1563.690 where: short stacking energy: -676.837 Base-Backbone interact. energy: -4.085 local terms energy: -764.298770 where: bonds (distance) C4'-P energy: -134.397 bonds (distance) P-C4' energy: -136.840 flat angles C4'-P-C4' energy: -159.341 flat angles P-C4'-P energy: -112.398 tors. eta vs tors. theta energy: -221.324 Dist. restrs. and SS energy: 2.598 (S_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: 279 Temperature: 1.000000 Total energy: -2193.869000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.869000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.593673 (E_RNA) where: Base-Base interactions energy: -1468.296 where: short stacking energy: -614.441 Base-Backbone interact. energy: -5.546 local terms energy: -723.752170 where: bonds (distance) C4'-P energy: -148.054 bonds (distance) P-C4' energy: -136.198 flat angles C4'-P-C4' energy: -149.912 flat angles P-C4'-P energy: -107.530 tors. eta vs tors. theta energy: -182.058 Dist. restrs. and SS energy: 3.725 (S_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: 279 Temperature: 1.050000 Total energy: -1979.434019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.434019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.875546 (E_RNA) where: Base-Base interactions energy: -1302.647 where: short stacking energy: -569.483 Base-Backbone interact. energy: -6.819 local terms energy: -671.410481 where: bonds (distance) C4'-P energy: -125.468 bonds (distance) P-C4' energy: -146.405 flat angles C4'-P-C4' energy: -139.158 flat angles P-C4'-P energy: -83.048 tors. eta vs tors. theta energy: -177.331 Dist. restrs. and SS energy: 1.442 (S_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: 279 Temperature: 1.100000 Total energy: -1919.489232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.489232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.529078 (E_RNA) where: Base-Base interactions energy: -1306.213 where: short stacking energy: -525.080 Base-Backbone interact. energy: -5.038 local terms energy: -613.277939 where: bonds (distance) C4'-P energy: -131.065 bonds (distance) P-C4' energy: -105.629 flat angles C4'-P-C4' energy: -139.369 flat angles P-C4'-P energy: -80.395 tors. eta vs tors. theta energy: -156.821 Dist. restrs. and SS energy: 5.040 (S_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: 279 Temperature: 1.150000 Total energy: -1788.725127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.725127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.663117 (E_RNA) where: Base-Base interactions energy: -1208.756 where: short stacking energy: -506.726 Base-Backbone interact. energy: 0.330 local terms energy: -583.237377 where: bonds (distance) C4'-P energy: -114.338 bonds (distance) P-C4' energy: -130.068 flat angles C4'-P-C4' energy: -139.731 flat angles P-C4'-P energy: -60.763 tors. eta vs tors. theta energy: -138.338 Dist. restrs. and SS energy: 2.938 (S_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: 279 Temperature: 1.200000 Total energy: -1496.727397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.727397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.205363 (E_RNA) where: Base-Base interactions energy: -965.668 where: short stacking energy: -396.894 Base-Backbone interact. energy: 5.683 local terms energy: -548.220198 where: bonds (distance) C4'-P energy: -130.230 bonds (distance) P-C4' energy: -121.008 flat angles C4'-P-C4' energy: -125.115 flat angles P-C4'-P energy: -91.176 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: 11.478 (S_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: 279 Temperature: 1.250000 Total energy: -1555.395157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.395157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.999828 (E_RNA) where: Base-Base interactions energy: -1026.871 where: short stacking energy: -435.437 Base-Backbone interact. energy: 0.057 local terms energy: -536.186180 where: bonds (distance) C4'-P energy: -102.721 bonds (distance) P-C4' energy: -134.498 flat angles C4'-P-C4' energy: -121.356 flat angles P-C4'-P energy: -69.316 tors. eta vs tors. theta energy: -108.296 Dist. restrs. and SS energy: 7.605 (S_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: 279 Temperature: 1.300000 Total energy: -1324.866577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.866577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.909782 (E_RNA) where: Base-Base interactions energy: -857.970 where: short stacking energy: -390.013 Base-Backbone interact. energy: 1.421 local terms energy: -487.360463 where: bonds (distance) C4'-P energy: -121.382 bonds (distance) P-C4' energy: -105.548 flat angles C4'-P-C4' energy: -106.548 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -96.094 Dist. restrs. and SS energy: 19.043 (S_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: 279 Temperature: 1.350000 Total energy: -1258.880704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.880704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.445161 (E_RNA) where: Base-Base interactions energy: -808.166 where: short stacking energy: -352.472 Base-Backbone interact. energy: -0.101 local terms energy: -458.178660 where: bonds (distance) C4'-P energy: -116.786 bonds (distance) P-C4' energy: -116.922 flat angles C4'-P-C4' energy: -114.341 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -73.927 Dist. restrs. and SS energy: 7.564 (S_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: -2380.044753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.044753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.337068 (E_RNA) where: Base-Base interactions energy: -1643.010 where: short stacking energy: -711.075 Base-Backbone interact. energy: -1.495 local terms energy: -743.831732 where: bonds (distance) C4'-P energy: -139.802 bonds (distance) P-C4' energy: -137.838 flat angles C4'-P-C4' energy: -145.350 flat angles P-C4'-P energy: -99.506 tors. eta vs tors. theta energy: -221.335 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2344.784510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.784510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.779084 (E_RNA) where: Base-Base interactions energy: -1597.544 where: short stacking energy: -682.781 Base-Backbone interact. energy: -3.623 local terms energy: -747.611533 where: bonds (distance) C4'-P energy: -122.240 bonds (distance) P-C4' energy: -130.271 flat angles C4'-P-C4' energy: -165.764 flat angles P-C4'-P energy: -106.815 tors. eta vs tors. theta energy: -222.522 Dist. restrs. and SS energy: 3.995 (S_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: 280 Temperature: 1.000000 Total energy: -2173.096437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.096437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.979952 (E_RNA) where: Base-Base interactions energy: -1493.725 where: short stacking energy: -602.653 Base-Backbone interact. energy: -3.557 local terms energy: -682.698044 where: bonds (distance) C4'-P energy: -123.203 bonds (distance) P-C4' energy: -133.763 flat angles C4'-P-C4' energy: -147.787 flat angles P-C4'-P energy: -95.221 tors. eta vs tors. theta energy: -182.723 Dist. restrs. and SS energy: 6.884 (S_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: -1982.870243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.870243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.321867 (E_RNA) where: Base-Base interactions energy: -1317.471 where: short stacking energy: -567.059 Base-Backbone interact. energy: -1.243 local terms energy: -665.608141 where: bonds (distance) C4'-P energy: -130.626 bonds (distance) P-C4' energy: -127.915 flat angles C4'-P-C4' energy: -146.981 flat angles P-C4'-P energy: -92.857 tors. eta vs tors. theta energy: -167.230 Dist. restrs. and SS energy: 1.452 (S_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: 280 Temperature: 1.100000 Total energy: -1926.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.519287 (E_RNA) where: Base-Base interactions energy: -1277.133 where: short stacking energy: -558.056 Base-Backbone interact. energy: -1.771 local terms energy: -653.615668 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -136.800 flat angles C4'-P-C4' energy: -132.840 flat angles P-C4'-P energy: -103.977 tors. eta vs tors. theta energy: -163.559 Dist. restrs. and SS energy: 5.828 (S_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: 280 Temperature: 1.150000 Total energy: -1770.110781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.110781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.460136 (E_RNA) where: Base-Base interactions energy: -1177.039 where: short stacking energy: -519.319 Base-Backbone interact. energy: -3.579 local terms energy: -594.841954 where: bonds (distance) C4'-P energy: -128.558 bonds (distance) P-C4' energy: -122.977 flat angles C4'-P-C4' energy: -121.521 flat angles P-C4'-P energy: -71.639 tors. eta vs tors. theta energy: -150.147 Dist. restrs. and SS energy: 5.349 (S_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: 280 Temperature: 1.200000 Total energy: -1617.672721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.672721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.392625 (E_RNA) where: Base-Base interactions energy: -1035.001 where: short stacking energy: -466.385 Base-Backbone interact. energy: -1.778 local terms energy: -596.613368 where: bonds (distance) C4'-P energy: -120.138 bonds (distance) P-C4' energy: -127.286 flat angles C4'-P-C4' energy: -139.384 flat angles P-C4'-P energy: -83.795 tors. eta vs tors. theta energy: -126.009 Dist. restrs. and SS energy: 15.720 (S_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: 280 Temperature: 1.250000 Total energy: -1481.474724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.474724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.891359 (E_RNA) where: Base-Base interactions energy: -972.038 where: short stacking energy: -404.260 Base-Backbone interact. energy: 2.734 local terms energy: -517.587298 where: bonds (distance) C4'-P energy: -129.257 bonds (distance) P-C4' energy: -114.925 flat angles C4'-P-C4' energy: -102.825 flat angles P-C4'-P energy: -82.721 tors. eta vs tors. theta energy: -87.859 Dist. restrs. and SS energy: 5.417 (S_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: 280 Temperature: 1.300000 Total energy: -1353.840679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.840679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.601678 (E_RNA) where: Base-Base interactions energy: -870.494 where: short stacking energy: -371.946 Base-Backbone interact. energy: -0.029 local terms energy: -490.078355 where: bonds (distance) C4'-P energy: -130.102 bonds (distance) P-C4' energy: -116.712 flat angles C4'-P-C4' energy: -113.602 flat angles P-C4'-P energy: -55.088 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 6.761 (S_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: 280 Temperature: 1.350000 Total energy: -1306.119446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.119446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.365036 (E_RNA) where: Base-Base interactions energy: -838.128 where: short stacking energy: -368.700 Base-Backbone interact. energy: -4.886 local terms energy: -481.351152 where: bonds (distance) C4'-P energy: -95.361 bonds (distance) P-C4' energy: -104.202 flat angles C4'-P-C4' energy: -118.636 flat angles P-C4'-P energy: -78.040 tors. eta vs tors. theta energy: -85.112 Dist. restrs. and SS energy: 18.246 (S_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: -2439.810003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.810003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.267997 (E_RNA) where: Base-Base interactions energy: -1689.353 where: short stacking energy: -724.149 Base-Backbone interact. energy: -3.852 local terms energy: -755.062601 where: bonds (distance) C4'-P energy: -120.982 bonds (distance) P-C4' energy: -139.806 flat angles C4'-P-C4' energy: -169.927 flat angles P-C4'-P energy: -109.645 tors. eta vs tors. theta energy: -214.702 Dist. restrs. and SS energy: 8.458 (S_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: -2367.545533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.545533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.010688 (E_RNA) where: Base-Base interactions energy: -1612.535 where: short stacking energy: -710.551 Base-Backbone interact. energy: -0.860 local terms energy: -757.616080 where: bonds (distance) C4'-P energy: -134.063 bonds (distance) P-C4' energy: -126.716 flat angles C4'-P-C4' energy: -166.775 flat angles P-C4'-P energy: -106.877 tors. eta vs tors. theta energy: -223.185 Dist. restrs. and SS energy: 3.465 (S_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: 281 Temperature: 1.000000 Total energy: -2154.799672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.799672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.283264 (E_RNA) where: Base-Base interactions energy: -1473.012 where: short stacking energy: -620.468 Base-Backbone interact. energy: 0.212 local terms energy: -685.482825 where: bonds (distance) C4'-P energy: -138.559 bonds (distance) P-C4' energy: -110.479 flat angles C4'-P-C4' energy: -152.800 flat angles P-C4'-P energy: -102.420 tors. eta vs tors. theta energy: -181.224 Dist. restrs. and SS energy: 3.484 (S_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: 281 Temperature: 1.050000 Total energy: -1989.041297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.041297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.890872 (E_RNA) where: Base-Base interactions energy: -1338.303 where: short stacking energy: -592.234 Base-Backbone interact. energy: -4.017 local terms energy: -648.570834 where: bonds (distance) C4'-P energy: -115.295 bonds (distance) P-C4' energy: -119.487 flat angles C4'-P-C4' energy: -143.903 flat angles P-C4'-P energy: -95.238 tors. eta vs tors. theta energy: -174.648 Dist. restrs. and SS energy: 1.850 (S_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: 281 Temperature: 1.100000 Total energy: -1917.048223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.048223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.111681 (E_RNA) where: Base-Base interactions energy: -1305.150 where: short stacking energy: -556.122 Base-Backbone interact. energy: -0.546 local terms energy: -617.415224 where: bonds (distance) C4'-P energy: -117.755 bonds (distance) P-C4' energy: -120.871 flat angles C4'-P-C4' energy: -123.395 flat angles P-C4'-P energy: -98.444 tors. eta vs tors. theta energy: -156.950 Dist. restrs. and SS energy: 6.063 (S_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: 281 Temperature: 1.150000 Total energy: -1767.889264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.714542 (E_RNA) where: Base-Base interactions energy: -1173.350 where: short stacking energy: -498.475 Base-Backbone interact. energy: 1.530 local terms energy: -597.895168 where: bonds (distance) C4'-P energy: -128.062 bonds (distance) P-C4' energy: -133.765 flat angles C4'-P-C4' energy: -128.668 flat angles P-C4'-P energy: -82.632 tors. eta vs tors. theta energy: -124.769 Dist. restrs. and SS energy: 1.825 (S_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: 281 Temperature: 1.200000 Total energy: -1588.585472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.585472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.791304 (E_RNA) where: Base-Base interactions energy: -1047.315 where: short stacking energy: -443.108 Base-Backbone interact. energy: -0.229 local terms energy: -554.247401 where: bonds (distance) C4'-P energy: -97.912 bonds (distance) P-C4' energy: -109.300 flat angles C4'-P-C4' energy: -148.690 flat angles P-C4'-P energy: -79.303 tors. eta vs tors. theta energy: -119.043 Dist. restrs. and SS energy: 13.206 (S_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: 281 Temperature: 1.250000 Total energy: -1408.017378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.017378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.578987 (E_RNA) where: Base-Base interactions energy: -878.421 where: short stacking energy: -392.576 Base-Backbone interact. energy: -2.940 local terms energy: -535.217981 where: bonds (distance) C4'-P energy: -129.208 bonds (distance) P-C4' energy: -116.752 flat angles C4'-P-C4' energy: -115.065 flat angles P-C4'-P energy: -81.549 tors. eta vs tors. theta energy: -92.645 Dist. restrs. and SS energy: 8.562 (S_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: -1511.770027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.770027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.419976 (E_RNA) where: Base-Base interactions energy: -998.502 where: short stacking energy: -418.395 Base-Backbone interact. energy: -3.705 local terms energy: -517.212805 where: bonds (distance) C4'-P energy: -89.342 bonds (distance) P-C4' energy: -121.337 flat angles C4'-P-C4' energy: -127.992 flat angles P-C4'-P energy: -73.061 tors. eta vs tors. theta energy: -105.480 Dist. restrs. and SS energy: 7.650 (S_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: 281 Temperature: 1.350000 Total energy: -1291.863287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.863287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.971621 (E_RNA) where: Base-Base interactions energy: -808.614 where: short stacking energy: -345.281 Base-Backbone interact. energy: -0.209 local terms energy: -500.147909 where: bonds (distance) C4'-P energy: -93.569 bonds (distance) P-C4' energy: -108.750 flat angles C4'-P-C4' energy: -114.960 flat angles P-C4'-P energy: -85.954 tors. eta vs tors. theta energy: -96.915 Dist. restrs. and SS energy: 17.108 (S_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: -2425.701029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.701029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.858415 (E_RNA) where: Base-Base interactions energy: -1673.993 where: short stacking energy: -706.072 Base-Backbone interact. energy: 1.497 local terms energy: -761.362503 where: bonds (distance) C4'-P energy: -164.840 bonds (distance) P-C4' energy: -117.764 flat angles C4'-P-C4' energy: -155.882 flat angles P-C4'-P energy: -100.762 tors. eta vs tors. theta energy: -222.115 Dist. restrs. and SS energy: 8.157 (S_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: -2362.081111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.081111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.405156 (E_RNA) where: Base-Base interactions energy: -1612.999 where: short stacking energy: -697.725 Base-Backbone interact. energy: -3.099 local terms energy: -751.307679 where: bonds (distance) C4'-P energy: -126.860 bonds (distance) P-C4' energy: -133.543 flat angles C4'-P-C4' energy: -157.141 flat angles P-C4'-P energy: -104.656 tors. eta vs tors. theta energy: -229.107 Dist. restrs. and SS energy: 5.324 (S_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: 282 Temperature: 1.000000 Total energy: -2159.132826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.132826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.028472 (E_RNA) where: Base-Base interactions energy: -1488.690 where: short stacking energy: -634.246 Base-Backbone interact. energy: -5.324 local terms energy: -670.015171 where: bonds (distance) C4'-P energy: -122.147 bonds (distance) P-C4' energy: -113.426 flat angles C4'-P-C4' energy: -160.190 flat angles P-C4'-P energy: -97.149 tors. eta vs tors. theta energy: -177.103 Dist. restrs. and SS energy: 4.896 (S_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: 282 Temperature: 1.050000 Total energy: -2000.958526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.958526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.828235 (E_RNA) where: Base-Base interactions energy: -1341.247 where: short stacking energy: -602.334 Base-Backbone interact. energy: 0.570 local terms energy: -662.150928 where: bonds (distance) C4'-P energy: -132.788 bonds (distance) P-C4' energy: -114.992 flat angles C4'-P-C4' energy: -133.880 flat angles P-C4'-P energy: -97.993 tors. eta vs tors. theta energy: -182.498 Dist. restrs. and SS energy: 1.870 (S_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: 282 Temperature: 1.100000 Total energy: -1901.448164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.448164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.966979 (E_RNA) where: Base-Base interactions energy: -1294.156 where: short stacking energy: -560.521 Base-Backbone interact. energy: 0.045 local terms energy: -614.855977 where: bonds (distance) C4'-P energy: -117.435 bonds (distance) P-C4' energy: -113.925 flat angles C4'-P-C4' energy: -146.193 flat angles P-C4'-P energy: -79.656 tors. eta vs tors. theta energy: -157.647 Dist. restrs. and SS energy: 7.519 (S_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: 282 Temperature: 1.150000 Total energy: -1764.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.566075 (E_RNA) where: Base-Base interactions energy: -1175.757 where: short stacking energy: -494.258 Base-Backbone interact. energy: -2.236 local terms energy: -589.572784 where: bonds (distance) C4'-P energy: -118.142 bonds (distance) P-C4' energy: -129.375 flat angles C4'-P-C4' energy: -127.181 flat angles P-C4'-P energy: -79.927 tors. eta vs tors. theta energy: -134.947 Dist. restrs. and SS energy: 2.620 (S_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: 282 Temperature: 1.200000 Total energy: -1627.807408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.807408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.981265 (E_RNA) where: Base-Base interactions energy: -1076.100 where: short stacking energy: -445.802 Base-Backbone interact. energy: -3.786 local terms energy: -554.094486 where: bonds (distance) C4'-P energy: -127.883 bonds (distance) P-C4' energy: -128.437 flat angles C4'-P-C4' energy: -94.546 flat angles P-C4'-P energy: -74.206 tors. eta vs tors. theta energy: -129.022 Dist. restrs. and SS energy: 6.174 (S_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: 282 Temperature: 1.250000 Total energy: -1383.571133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.571133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.425945 (E_RNA) where: Base-Base interactions energy: -923.019 where: short stacking energy: -390.433 Base-Backbone interact. energy: -2.751 local terms energy: -468.655848 where: bonds (distance) C4'-P energy: -112.193 bonds (distance) P-C4' energy: -104.451 flat angles C4'-P-C4' energy: -106.629 flat angles P-C4'-P energy: -76.230 tors. eta vs tors. theta energy: -69.152 Dist. restrs. and SS energy: 10.855 (S_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: -1475.091522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.091522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.826005 (E_RNA) where: Base-Base interactions energy: -985.875 where: short stacking energy: -416.492 Base-Backbone interact. energy: -0.256 local terms energy: -496.694770 where: bonds (distance) C4'-P energy: -103.365 bonds (distance) P-C4' energy: -119.779 flat angles C4'-P-C4' energy: -101.416 flat angles P-C4'-P energy: -66.949 tors. eta vs tors. theta energy: -105.186 Dist. restrs. and SS energy: 7.734 (S_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: 282 Temperature: 1.350000 Total energy: -1275.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.986096 (E_RNA) where: Base-Base interactions energy: -810.867 where: short stacking energy: -340.203 Base-Backbone interact. energy: 9.851 local terms energy: -486.969307 where: bonds (distance) C4'-P energy: -115.132 bonds (distance) P-C4' energy: -107.158 flat angles C4'-P-C4' energy: -100.700 flat angles P-C4'-P energy: -83.006 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: 12.057 (S_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: -2402.054857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.054857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.078844 (E_RNA) where: Base-Base interactions energy: -1657.306 where: short stacking energy: -692.338 Base-Backbone interact. energy: -1.290 local terms energy: -751.483054 where: bonds (distance) C4'-P energy: -140.538 bonds (distance) P-C4' energy: -146.295 flat angles C4'-P-C4' energy: -151.894 flat angles P-C4'-P energy: -99.300 tors. eta vs tors. theta energy: -213.456 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2365.705153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.705153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.815625 (E_RNA) where: Base-Base interactions energy: -1601.698 where: short stacking energy: -706.777 Base-Backbone interact. energy: -2.330 local terms energy: -765.787581 where: bonds (distance) C4'-P energy: -132.273 bonds (distance) P-C4' energy: -138.899 flat angles C4'-P-C4' energy: -157.306 flat angles P-C4'-P energy: -110.444 tors. eta vs tors. theta energy: -226.865 Dist. restrs. and SS energy: 4.110 (S_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: 283 Temperature: 1.000000 Total energy: -2173.618400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.618400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.944113 (E_RNA) where: Base-Base interactions energy: -1491.393 where: short stacking energy: -618.575 Base-Backbone interact. energy: -3.307 local terms energy: -683.244196 where: bonds (distance) C4'-P energy: -117.957 bonds (distance) P-C4' energy: -130.018 flat angles C4'-P-C4' energy: -151.717 flat angles P-C4'-P energy: -100.435 tors. eta vs tors. theta energy: -183.117 Dist. restrs. and SS energy: 4.326 (S_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: -2005.751960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.751960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.878809 (E_RNA) where: Base-Base interactions energy: -1351.056 where: short stacking energy: -559.123 Base-Backbone interact. energy: 0.842 local terms energy: -657.664344 where: bonds (distance) C4'-P energy: -131.896 bonds (distance) P-C4' energy: -112.371 flat angles C4'-P-C4' energy: -141.732 flat angles P-C4'-P energy: -98.612 tors. eta vs tors. theta energy: -173.053 Dist. restrs. and SS energy: 2.127 (S_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: 283 Temperature: 1.100000 Total energy: -1888.586301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.586301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.220421 (E_RNA) where: Base-Base interactions energy: -1295.787 where: short stacking energy: -541.137 Base-Backbone interact. energy: 4.217 local terms energy: -601.650556 where: bonds (distance) C4'-P energy: -123.295 bonds (distance) P-C4' energy: -117.646 flat angles C4'-P-C4' energy: -135.079 flat angles P-C4'-P energy: -76.937 tors. eta vs tors. theta energy: -148.694 Dist. restrs. and SS energy: 4.634 (S_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: 283 Temperature: 1.150000 Total energy: -1827.859866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.859866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.642320 (E_RNA) where: Base-Base interactions energy: -1225.543 where: short stacking energy: -514.937 Base-Backbone interact. energy: -0.303 local terms energy: -604.796561 where: bonds (distance) C4'-P energy: -128.876 bonds (distance) P-C4' energy: -113.226 flat angles C4'-P-C4' energy: -139.373 flat angles P-C4'-P energy: -84.023 tors. eta vs tors. theta energy: -139.298 Dist. restrs. and SS energy: 2.782 (S_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: 283 Temperature: 1.200000 Total energy: -1734.244632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.244632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.034916 (E_RNA) where: Base-Base interactions energy: -1128.703 where: short stacking energy: -487.145 Base-Backbone interact. energy: -0.125 local terms energy: -612.206583 where: bonds (distance) C4'-P energy: -118.434 bonds (distance) P-C4' energy: -128.720 flat angles C4'-P-C4' energy: -136.688 flat angles P-C4'-P energy: -92.677 tors. eta vs tors. theta energy: -135.688 Dist. restrs. and SS energy: 6.790 (S_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: 283 Temperature: 1.250000 Total energy: -1539.344864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.344864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.746966 (E_RNA) where: Base-Base interactions energy: -1021.780 where: short stacking energy: -455.426 Base-Backbone interact. energy: 3.970 local terms energy: -524.937669 where: bonds (distance) C4'-P energy: -98.978 bonds (distance) P-C4' energy: -109.291 flat angles C4'-P-C4' energy: -129.484 flat angles P-C4'-P energy: -69.198 tors. eta vs tors. theta energy: -117.988 Dist. restrs. and SS energy: 3.402 (S_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: 283 Temperature: 1.300000 Total energy: -1329.059331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.059331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.694368 (E_RNA) where: Base-Base interactions energy: -875.935 where: short stacking energy: -392.737 Base-Backbone interact. energy: 7.035 local terms energy: -478.794009 where: bonds (distance) C4'-P energy: -110.967 bonds (distance) P-C4' energy: -99.275 flat angles C4'-P-C4' energy: -117.039 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: 18.635 (S_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: 283 Temperature: 1.350000 Total energy: -1269.253621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.253621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.604748 (E_RNA) where: Base-Base interactions energy: -796.722 where: short stacking energy: -356.965 Base-Backbone interact. energy: 0.380 local terms energy: -493.262235 where: bonds (distance) C4'-P energy: -114.120 bonds (distance) P-C4' energy: -111.310 flat angles C4'-P-C4' energy: -120.824 flat angles P-C4'-P energy: -60.734 tors. eta vs tors. theta energy: -86.274 Dist. restrs. and SS energy: 20.351 (S_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: -2428.825021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.825021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.466233 (E_RNA) where: Base-Base interactions energy: -1647.305 where: short stacking energy: -695.064 Base-Backbone interact. energy: -2.751 local terms energy: -788.410747 where: bonds (distance) C4'-P energy: -142.273 bonds (distance) P-C4' energy: -152.960 flat angles C4'-P-C4' energy: -166.545 flat angles P-C4'-P energy: -111.162 tors. eta vs tors. theta energy: -215.471 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2358.282257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.282257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.506688 (E_RNA) where: Base-Base interactions energy: -1565.336 where: short stacking energy: -715.673 Base-Backbone interact. energy: -2.412 local terms energy: -793.758809 where: bonds (distance) C4'-P energy: -146.976 bonds (distance) P-C4' energy: -128.584 flat angles C4'-P-C4' energy: -164.009 flat angles P-C4'-P energy: -124.282 tors. eta vs tors. theta energy: -229.908 Dist. restrs. and SS energy: 3.224 (S_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: 284 Temperature: 1.000000 Total energy: -2117.410027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.410027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.566238 (E_RNA) where: Base-Base interactions energy: -1450.176 where: short stacking energy: -589.892 Base-Backbone interact. energy: -1.737 local terms energy: -671.653067 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -134.360 flat angles C4'-P-C4' energy: -147.876 flat angles P-C4'-P energy: -87.959 tors. eta vs tors. theta energy: -169.588 Dist. restrs. and SS energy: 6.156 (S_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: -2011.020538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.020538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.238203 (E_RNA) where: Base-Base interactions energy: -1327.203 where: short stacking energy: -587.771 Base-Backbone interact. energy: -4.130 local terms energy: -681.905926 where: bonds (distance) C4'-P energy: -134.565 bonds (distance) P-C4' energy: -127.727 flat angles C4'-P-C4' energy: -159.970 flat angles P-C4'-P energy: -85.014 tors. eta vs tors. theta energy: -174.630 Dist. restrs. and SS energy: 2.218 (S_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: -1902.911871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.911871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.838686 (E_RNA) where: Base-Base interactions energy: -1309.502 where: short stacking energy: -534.866 Base-Backbone interact. energy: -3.521 local terms energy: -592.816057 where: bonds (distance) C4'-P energy: -121.220 bonds (distance) P-C4' energy: -104.854 flat angles C4'-P-C4' energy: -125.056 flat angles P-C4'-P energy: -93.155 tors. eta vs tors. theta energy: -148.532 Dist. restrs. and SS energy: 2.927 (S_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: 284 Temperature: 1.150000 Total energy: -1763.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.312168 (E_RNA) where: Base-Base interactions energy: -1170.748 where: short stacking energy: -506.253 Base-Backbone interact. energy: -0.602 local terms energy: -595.961513 where: bonds (distance) C4'-P energy: -116.065 bonds (distance) P-C4' energy: -101.661 flat angles C4'-P-C4' energy: -147.245 flat angles P-C4'-P energy: -94.127 tors. eta vs tors. theta energy: -136.863 Dist. restrs. and SS energy: 3.545 (S_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: 284 Temperature: 1.200000 Total energy: -1570.181081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.181081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.642592 (E_RNA) where: Base-Base interactions energy: -1005.782 where: short stacking energy: -451.922 Base-Backbone interact. energy: 1.137 local terms energy: -567.996877 where: bonds (distance) C4'-P energy: -108.178 bonds (distance) P-C4' energy: -131.061 flat angles C4'-P-C4' energy: -125.297 flat angles P-C4'-P energy: -85.375 tors. eta vs tors. theta energy: -118.086 Dist. restrs. and SS energy: 2.462 (S_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: 284 Temperature: 1.250000 Total energy: -1622.788083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.788083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.212601 (E_RNA) where: Base-Base interactions energy: -1060.271 where: short stacking energy: -451.101 Base-Backbone interact. energy: 3.422 local terms energy: -576.363226 where: bonds (distance) C4'-P energy: -115.967 bonds (distance) P-C4' energy: -123.515 flat angles C4'-P-C4' energy: -131.135 flat angles P-C4'-P energy: -90.872 tors. eta vs tors. theta energy: -114.874 Dist. restrs. and SS energy: 10.425 (S_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: 284 Temperature: 1.300000 Total energy: -1234.665336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.665336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.395476 (E_RNA) where: Base-Base interactions energy: -763.868 where: short stacking energy: -313.433 Base-Backbone interact. energy: -2.341 local terms energy: -486.186717 where: bonds (distance) C4'-P energy: -113.488 bonds (distance) P-C4' energy: -121.908 flat angles C4'-P-C4' energy: -118.926 flat angles P-C4'-P energy: -61.509 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 17.730 (S_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: 284 Temperature: 1.350000 Total energy: -1221.208761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.208761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.948350 (E_RNA) where: Base-Base interactions energy: -809.037 where: short stacking energy: -334.341 Base-Backbone interact. energy: 2.541 local terms energy: -434.452253 where: bonds (distance) C4'-P energy: -112.479 bonds (distance) P-C4' energy: -107.468 flat angles C4'-P-C4' energy: -108.560 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 19.740 (S_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: -2464.373192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.373192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.071056 (E_RNA) where: Base-Base interactions energy: -1704.394 where: short stacking energy: -712.350 Base-Backbone interact. energy: 1.722 local terms energy: -770.399058 where: bonds (distance) C4'-P energy: -137.082 bonds (distance) P-C4' energy: -146.431 flat angles C4'-P-C4' energy: -168.900 flat angles P-C4'-P energy: -100.930 tors. eta vs tors. theta energy: -217.057 Dist. restrs. and SS energy: 8.698 (S_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: 285 Temperature: 0.950000 Total energy: -2374.114038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.114038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.888429 (E_RNA) where: Base-Base interactions energy: -1595.642 where: short stacking energy: -719.147 Base-Backbone interact. energy: 3.501 local terms energy: -783.747491 where: bonds (distance) C4'-P energy: -133.517 bonds (distance) P-C4' energy: -156.264 flat angles C4'-P-C4' energy: -160.161 flat angles P-C4'-P energy: -97.130 tors. eta vs tors. theta energy: -236.675 Dist. restrs. and SS energy: 1.774 (S_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: 285 Temperature: 1.000000 Total energy: -2133.112032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.112032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.239044 (E_RNA) where: Base-Base interactions energy: -1487.795 where: short stacking energy: -613.292 Base-Backbone interact. energy: -3.960 local terms energy: -647.484104 where: bonds (distance) C4'-P energy: -117.874 bonds (distance) P-C4' energy: -121.592 flat angles C4'-P-C4' energy: -140.406 flat angles P-C4'-P energy: -90.395 tors. eta vs tors. theta energy: -177.216 Dist. restrs. and SS energy: 6.127 (S_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: -1980.532266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.532266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.409340 (E_RNA) where: Base-Base interactions energy: -1312.398 where: short stacking energy: -564.665 Base-Backbone interact. energy: -3.544 local terms energy: -666.466930 where: bonds (distance) C4'-P energy: -128.875 bonds (distance) P-C4' energy: -142.580 flat angles C4'-P-C4' energy: -142.318 flat angles P-C4'-P energy: -82.818 tors. eta vs tors. theta energy: -169.876 Dist. restrs. and SS energy: 1.877 (S_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: -1928.646128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.646128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.996120 (E_RNA) where: Base-Base interactions energy: -1290.570 where: short stacking energy: -558.729 Base-Backbone interact. energy: 2.090 local terms energy: -642.516292 where: bonds (distance) C4'-P energy: -137.916 bonds (distance) P-C4' energy: -124.343 flat angles C4'-P-C4' energy: -143.941 flat angles P-C4'-P energy: -91.569 tors. eta vs tors. theta energy: -144.746 Dist. restrs. and SS energy: 2.350 (S_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: 285 Temperature: 1.150000 Total energy: -1794.930470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.930470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.322189 (E_RNA) where: Base-Base interactions energy: -1153.503 where: short stacking energy: -483.626 Base-Backbone interact. energy: -0.045 local terms energy: -644.774050 where: bonds (distance) C4'-P energy: -126.110 bonds (distance) P-C4' energy: -144.377 flat angles C4'-P-C4' energy: -139.085 flat angles P-C4'-P energy: -85.837 tors. eta vs tors. theta energy: -149.365 Dist. restrs. and SS energy: 3.392 (S_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: 285 Temperature: 1.200000 Total energy: -1610.983377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.983377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.787329 (E_RNA) where: Base-Base interactions energy: -1046.603 where: short stacking energy: -454.571 Base-Backbone interact. energy: 3.800 local terms energy: -570.984062 where: bonds (distance) C4'-P energy: -121.180 bonds (distance) P-C4' energy: -118.961 flat angles C4'-P-C4' energy: -137.140 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -107.458 Dist. restrs. and SS energy: 2.804 (S_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: 285 Temperature: 1.250000 Total energy: -1568.909380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.909380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.952806 (E_RNA) where: Base-Base interactions energy: -1052.132 where: short stacking energy: -463.701 Base-Backbone interact. energy: 3.729 local terms energy: -528.549006 where: bonds (distance) C4'-P energy: -99.253 bonds (distance) P-C4' energy: -102.747 flat angles C4'-P-C4' energy: -118.730 flat angles P-C4'-P energy: -82.799 tors. eta vs tors. theta energy: -125.021 Dist. restrs. and SS energy: 8.043 (S_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: 285 Temperature: 1.300000 Total energy: -1290.366269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.366269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.821787 (E_RNA) where: Base-Base interactions energy: -803.545 where: short stacking energy: -342.219 Base-Backbone interact. energy: -2.986 local terms energy: -497.290451 where: bonds (distance) C4'-P energy: -108.542 bonds (distance) P-C4' energy: -123.960 flat angles C4'-P-C4' energy: -114.317 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -87.302 Dist. restrs. and SS energy: 13.456 (S_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: 285 Temperature: 1.350000 Total energy: -1260.815947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.815947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.641219 (E_RNA) where: Base-Base interactions energy: -809.440 where: short stacking energy: -331.939 Base-Backbone interact. energy: 2.878 local terms energy: -467.079198 where: bonds (distance) C4'-P energy: -122.863 bonds (distance) P-C4' energy: -119.090 flat angles C4'-P-C4' energy: -103.867 flat angles P-C4'-P energy: -60.001 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 12.825 (S_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: -2416.807874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.807874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.288073 (E_RNA) where: Base-Base interactions energy: -1660.014 where: short stacking energy: -709.130 Base-Backbone interact. energy: -5.653 local terms energy: -759.620816 where: bonds (distance) C4'-P energy: -147.134 bonds (distance) P-C4' energy: -145.027 flat angles C4'-P-C4' energy: -147.737 flat angles P-C4'-P energy: -107.760 tors. eta vs tors. theta energy: -211.962 Dist. restrs. and SS energy: 8.480 (S_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: 286 Temperature: 0.950000 Total energy: -2336.240723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.240723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.562635 (E_RNA) where: Base-Base interactions energy: -1582.367 where: short stacking energy: -708.456 Base-Backbone interact. energy: -6.032 local terms energy: -753.163545 where: bonds (distance) C4'-P energy: -132.860 bonds (distance) P-C4' energy: -143.226 flat angles C4'-P-C4' energy: -161.092 flat angles P-C4'-P energy: -99.709 tors. eta vs tors. theta energy: -216.276 Dist. restrs. and SS energy: 5.322 (S_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: 286 Temperature: 1.000000 Total energy: -2185.418515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.418515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.223649 (E_RNA) where: Base-Base interactions energy: -1480.888 where: short stacking energy: -619.732 Base-Backbone interact. energy: -4.968 local terms energy: -706.367225 where: bonds (distance) C4'-P energy: -122.366 bonds (distance) P-C4' energy: -134.843 flat angles C4'-P-C4' energy: -165.909 flat angles P-C4'-P energy: -92.298 tors. eta vs tors. theta energy: -190.952 Dist. restrs. and SS energy: 6.805 (S_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: -1960.084557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.084557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.611231 (E_RNA) where: Base-Base interactions energy: -1322.871 where: short stacking energy: -561.949 Base-Backbone interact. energy: 0.474 local terms energy: -639.214301 where: bonds (distance) C4'-P energy: -120.888 bonds (distance) P-C4' energy: -133.431 flat angles C4'-P-C4' energy: -140.611 flat angles P-C4'-P energy: -82.532 tors. eta vs tors. theta energy: -161.753 Dist. restrs. and SS energy: 1.527 (S_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: -1939.781089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.781089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.584488 (E_RNA) where: Base-Base interactions energy: -1318.984 where: short stacking energy: -543.047 Base-Backbone interact. energy: -4.496 local terms energy: -618.104085 where: bonds (distance) C4'-P energy: -120.358 bonds (distance) P-C4' energy: -118.370 flat angles C4'-P-C4' energy: -134.186 flat angles P-C4'-P energy: -94.962 tors. eta vs tors. theta energy: -150.228 Dist. restrs. and SS energy: 1.803 (S_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: 286 Temperature: 1.150000 Total energy: -1802.675549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.675549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.599503 (E_RNA) where: Base-Base interactions energy: -1187.451 where: short stacking energy: -533.605 Base-Backbone interact. energy: 3.546 local terms energy: -621.693901 where: bonds (distance) C4'-P energy: -129.455 bonds (distance) P-C4' energy: -112.863 flat angles C4'-P-C4' energy: -144.870 flat angles P-C4'-P energy: -85.210 tors. eta vs tors. theta energy: -149.295 Dist. restrs. and SS energy: 2.924 (S_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: 286 Temperature: 1.200000 Total energy: -1593.359482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.359482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.273902 (E_RNA) where: Base-Base interactions energy: -1038.046 where: short stacking energy: -455.270 Base-Backbone interact. energy: -1.355 local terms energy: -558.872231 where: bonds (distance) C4'-P energy: -115.544 bonds (distance) P-C4' energy: -122.192 flat angles C4'-P-C4' energy: -120.684 flat angles P-C4'-P energy: -80.648 tors. eta vs tors. theta energy: -119.804 Dist. restrs. and SS energy: 4.914 (S_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: 286 Temperature: 1.250000 Total energy: -1469.493380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.493380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.369509 (E_RNA) where: Base-Base interactions energy: -930.685 where: short stacking energy: -405.137 Base-Backbone interact. energy: -1.867 local terms energy: -545.817804 where: bonds (distance) C4'-P energy: -115.550 bonds (distance) P-C4' energy: -130.610 flat angles C4'-P-C4' energy: -129.130 flat angles P-C4'-P energy: -67.345 tors. eta vs tors. theta energy: -103.183 Dist. restrs. and SS energy: 8.876 (S_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: 286 Temperature: 1.300000 Total energy: -1313.469755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.469755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.292658 (E_RNA) where: Base-Base interactions energy: -840.467 where: short stacking energy: -365.872 Base-Backbone interact. energy: -2.170 local terms energy: -488.655477 where: bonds (distance) C4'-P energy: -105.689 bonds (distance) P-C4' energy: -124.381 flat angles C4'-P-C4' energy: -111.062 flat angles P-C4'-P energy: -74.463 tors. eta vs tors. theta energy: -73.060 Dist. restrs. and SS energy: 17.823 (S_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: 286 Temperature: 1.350000 Total energy: -1190.110280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.110280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.438322 (E_RNA) where: Base-Base interactions energy: -741.497 where: short stacking energy: -299.674 Base-Backbone interact. energy: 5.287 local terms energy: -468.227847 where: bonds (distance) C4'-P energy: -98.766 bonds (distance) P-C4' energy: -110.435 flat angles C4'-P-C4' energy: -113.124 flat angles P-C4'-P energy: -81.973 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 14.328 (S_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: -2412.979551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.979551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.157899 (E_RNA) where: Base-Base interactions energy: -1655.467 where: short stacking energy: -700.223 Base-Backbone interact. energy: -4.772 local terms energy: -761.919418 where: bonds (distance) C4'-P energy: -143.390 bonds (distance) P-C4' energy: -139.541 flat angles C4'-P-C4' energy: -154.657 flat angles P-C4'-P energy: -103.278 tors. eta vs tors. theta energy: -221.054 Dist. restrs. and SS energy: 9.178 (S_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: 287 Temperature: 0.950000 Total energy: -2323.837016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.837016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.510107 (E_RNA) where: Base-Base interactions energy: -1588.190 where: short stacking energy: -695.631 Base-Backbone interact. energy: -0.449 local terms energy: -739.870854 where: bonds (distance) C4'-P energy: -124.442 bonds (distance) P-C4' energy: -132.526 flat angles C4'-P-C4' energy: -158.960 flat angles P-C4'-P energy: -107.310 tors. eta vs tors. theta energy: -216.634 Dist. restrs. and SS energy: 4.673 (S_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: 287 Temperature: 1.000000 Total energy: -2158.450298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.450298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.162199 (E_RNA) where: Base-Base interactions energy: -1483.049 where: short stacking energy: -623.352 Base-Backbone interact. energy: -3.761 local terms energy: -675.352755 where: bonds (distance) C4'-P energy: -128.738 bonds (distance) P-C4' energy: -137.906 flat angles C4'-P-C4' energy: -145.682 flat angles P-C4'-P energy: -85.428 tors. eta vs tors. theta energy: -177.599 Dist. restrs. and SS energy: 3.712 (S_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: 287 Temperature: 1.050000 Total energy: -2012.500985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.500985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.075225 (E_RNA) where: Base-Base interactions energy: -1344.456 where: short stacking energy: -598.268 Base-Backbone interact. energy: -0.119 local terms energy: -670.499476 where: bonds (distance) C4'-P energy: -138.782 bonds (distance) P-C4' energy: -124.625 flat angles C4'-P-C4' energy: -146.441 flat angles P-C4'-P energy: -76.433 tors. eta vs tors. theta energy: -184.219 Dist. restrs. and SS energy: 2.574 (S_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: 287 Temperature: 1.100000 Total energy: -1909.793226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.793226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.328794 (E_RNA) where: Base-Base interactions energy: -1261.830 where: short stacking energy: -546.817 Base-Backbone interact. energy: -2.392 local terms energy: -649.106458 where: bonds (distance) C4'-P energy: -124.986 bonds (distance) P-C4' energy: -134.444 flat angles C4'-P-C4' energy: -127.642 flat angles P-C4'-P energy: -103.618 tors. eta vs tors. theta energy: -158.417 Dist. restrs. and SS energy: 3.536 (S_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: 287 Temperature: 1.150000 Total energy: -1781.317531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.317531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.911976 (E_RNA) where: Base-Base interactions energy: -1172.634 where: short stacking energy: -497.532 Base-Backbone interact. energy: -3.112 local terms energy: -609.165405 where: bonds (distance) C4'-P energy: -113.597 bonds (distance) P-C4' energy: -120.817 flat angles C4'-P-C4' energy: -142.128 flat angles P-C4'-P energy: -98.746 tors. eta vs tors. theta energy: -133.877 Dist. restrs. and SS energy: 3.594 (S_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: 287 Temperature: 1.200000 Total energy: -1713.102004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.102004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.389749 (E_RNA) where: Base-Base interactions energy: -1139.097 where: short stacking energy: -491.628 Base-Backbone interact. energy: -1.640 local terms energy: -576.652984 where: bonds (distance) C4'-P energy: -123.091 bonds (distance) P-C4' energy: -121.183 flat angles C4'-P-C4' energy: -119.749 flat angles P-C4'-P energy: -78.703 tors. eta vs tors. theta energy: -133.927 Dist. restrs. and SS energy: 4.288 (S_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: 287 Temperature: 1.250000 Total energy: -1486.890147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.890147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.344923 (E_RNA) where: Base-Base interactions energy: -974.582 where: short stacking energy: -411.967 Base-Backbone interact. energy: -0.391 local terms energy: -518.372181 where: bonds (distance) C4'-P energy: -124.689 bonds (distance) P-C4' energy: -104.890 flat angles C4'-P-C4' energy: -122.446 flat angles P-C4'-P energy: -62.354 tors. eta vs tors. theta energy: -103.993 Dist. restrs. and SS energy: 6.455 (S_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: 287 Temperature: 1.300000 Total energy: -1353.198078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.198078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.575577 (E_RNA) where: Base-Base interactions energy: -875.675 where: short stacking energy: -386.158 Base-Backbone interact. energy: -0.788 local terms energy: -498.112935 where: bonds (distance) C4'-P energy: -118.835 bonds (distance) P-C4' energy: -119.234 flat angles C4'-P-C4' energy: -116.139 flat angles P-C4'-P energy: -60.494 tors. eta vs tors. theta energy: -83.412 Dist. restrs. and SS energy: 21.377 (S_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: 287 Temperature: 1.350000 Total energy: -1264.447104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.447104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.426682 (E_RNA) where: Base-Base interactions energy: -809.625 where: short stacking energy: -331.906 Base-Backbone interact. energy: -2.532 local terms energy: -467.269280 where: bonds (distance) C4'-P energy: -118.621 bonds (distance) P-C4' energy: -102.157 flat angles C4'-P-C4' energy: -113.955 flat angles P-C4'-P energy: -56.106 tors. eta vs tors. theta energy: -76.431 Dist. restrs. and SS energy: 14.980 (S_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: -2402.122861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.122861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.281453 (E_RNA) where: Base-Base interactions energy: -1654.603 where: short stacking energy: -693.820 Base-Backbone interact. energy: -5.973 local terms energy: -750.705422 where: bonds (distance) C4'-P energy: -147.894 bonds (distance) P-C4' energy: -129.086 flat angles C4'-P-C4' energy: -154.110 flat angles P-C4'-P energy: -103.371 tors. eta vs tors. theta energy: -216.245 Dist. restrs. and SS energy: 9.159 (S_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: 288 Temperature: 0.950000 Total energy: -2322.760928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.760928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.383737 (E_RNA) where: Base-Base interactions energy: -1561.491 where: short stacking energy: -681.041 Base-Backbone interact. energy: -0.843 local terms energy: -763.050036 where: bonds (distance) C4'-P energy: -149.104 bonds (distance) P-C4' energy: -133.268 flat angles C4'-P-C4' energy: -163.510 flat angles P-C4'-P energy: -106.397 tors. eta vs tors. theta energy: -210.771 Dist. restrs. and SS energy: 2.623 (S_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: 288 Temperature: 1.000000 Total energy: -2182.505676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.505676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.020734 (E_RNA) where: Base-Base interactions energy: -1496.034 where: short stacking energy: -635.443 Base-Backbone interact. energy: -3.798 local terms energy: -688.189168 where: bonds (distance) C4'-P energy: -139.699 bonds (distance) P-C4' energy: -117.308 flat angles C4'-P-C4' energy: -162.297 flat angles P-C4'-P energy: -87.136 tors. eta vs tors. theta energy: -181.749 Dist. restrs. and SS energy: 5.515 (S_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: 288 Temperature: 1.050000 Total energy: -2028.868054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.868054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.955346 (E_RNA) where: Base-Base interactions energy: -1365.725 where: short stacking energy: -594.336 Base-Backbone interact. energy: -2.409 local terms energy: -661.821324 where: bonds (distance) C4'-P energy: -109.747 bonds (distance) P-C4' energy: -137.677 flat angles C4'-P-C4' energy: -138.909 flat angles P-C4'-P energy: -91.161 tors. eta vs tors. theta energy: -184.327 Dist. restrs. and SS energy: 1.087 (S_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: 288 Temperature: 1.100000 Total energy: -1922.975963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.975963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.802971 (E_RNA) where: Base-Base interactions energy: -1289.463 where: short stacking energy: -539.602 Base-Backbone interact. energy: -3.120 local terms energy: -635.220722 where: bonds (distance) C4'-P energy: -109.837 bonds (distance) P-C4' energy: -127.894 flat angles C4'-P-C4' energy: -147.393 flat angles P-C4'-P energy: -87.491 tors. eta vs tors. theta energy: -162.606 Dist. restrs. and SS energy: 4.827 (S_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: 288 Temperature: 1.150000 Total energy: -1766.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.995752 (E_RNA) where: Base-Base interactions energy: -1174.833 where: short stacking energy: -500.444 Base-Backbone interact. energy: -2.691 local terms energy: -590.471523 where: bonds (distance) C4'-P energy: -118.076 bonds (distance) P-C4' energy: -111.963 flat angles C4'-P-C4' energy: -131.108 flat angles P-C4'-P energy: -92.796 tors. eta vs tors. theta energy: -136.529 Dist. restrs. and SS energy: 1.784 (S_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: 288 Temperature: 1.200000 Total energy: -1729.770540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.770540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.864567 (E_RNA) where: Base-Base interactions energy: -1136.969 where: short stacking energy: -487.829 Base-Backbone interact. energy: 0.898 local terms energy: -595.792898 where: bonds (distance) C4'-P energy: -130.351 bonds (distance) P-C4' energy: -111.427 flat angles C4'-P-C4' energy: -122.812 flat angles P-C4'-P energy: -86.302 tors. eta vs tors. theta energy: -144.901 Dist. restrs. and SS energy: 2.094 (S_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: 288 Temperature: 1.250000 Total energy: -1561.691484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.691484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.246518 (E_RNA) where: Base-Base interactions energy: -1044.966 where: short stacking energy: -443.137 Base-Backbone interact. energy: 0.243 local terms energy: -530.523124 where: bonds (distance) C4'-P energy: -132.857 bonds (distance) P-C4' energy: -95.103 flat angles C4'-P-C4' energy: -117.887 flat angles P-C4'-P energy: -68.650 tors. eta vs tors. theta energy: -116.026 Dist. restrs. and SS energy: 13.555 (S_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: 288 Temperature: 1.300000 Total energy: -1368.907922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.782823 (E_RNA) where: Base-Base interactions energy: -909.298 where: short stacking energy: -415.299 Base-Backbone interact. energy: 0.095 local terms energy: -482.579857 where: bonds (distance) C4'-P energy: -104.623 bonds (distance) P-C4' energy: -108.006 flat angles C4'-P-C4' energy: -115.334 flat angles P-C4'-P energy: -72.249 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: 22.875 (S_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: 288 Temperature: 1.350000 Total energy: -1185.356679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.356679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.518472 (E_RNA) where: Base-Base interactions energy: -759.814 where: short stacking energy: -320.457 Base-Backbone interact. energy: 3.579 local terms energy: -448.284009 where: bonds (distance) C4'-P energy: -97.048 bonds (distance) P-C4' energy: -125.133 flat angles C4'-P-C4' energy: -111.272 flat angles P-C4'-P energy: -61.445 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 19.162 (S_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: -2441.903040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.903040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.079043 (E_RNA) where: Base-Base interactions energy: -1673.084 where: short stacking energy: -719.606 Base-Backbone interact. energy: -4.731 local terms energy: -773.264699 where: bonds (distance) C4'-P energy: -141.476 bonds (distance) P-C4' energy: -137.545 flat angles C4'-P-C4' energy: -161.639 flat angles P-C4'-P energy: -107.761 tors. eta vs tors. theta energy: -224.844 Dist. restrs. and SS energy: 9.176 (S_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: 289 Temperature: 0.950000 Total energy: -2337.374885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.374885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.237581 (E_RNA) where: Base-Base interactions energy: -1597.307 where: short stacking energy: -671.621 Base-Backbone interact. energy: -1.712 local terms energy: -742.218037 where: bonds (distance) C4'-P energy: -134.972 bonds (distance) P-C4' energy: -151.041 flat angles C4'-P-C4' energy: -153.305 flat angles P-C4'-P energy: -90.846 tors. eta vs tors. theta energy: -212.054 Dist. restrs. and SS energy: 3.863 (S_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: 289 Temperature: 1.000000 Total energy: -2130.043426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.043426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.147414 (E_RNA) where: Base-Base interactions energy: -1448.944 where: short stacking energy: -588.570 Base-Backbone interact. energy: -6.293 local terms energy: -678.910407 where: bonds (distance) C4'-P energy: -133.680 bonds (distance) P-C4' energy: -124.740 flat angles C4'-P-C4' energy: -145.081 flat angles P-C4'-P energy: -106.573 tors. eta vs tors. theta energy: -168.836 Dist. restrs. and SS energy: 4.104 (S_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: 289 Temperature: 1.050000 Total energy: -2050.698561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.698561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.582974 (E_RNA) where: Base-Base interactions energy: -1369.961 where: short stacking energy: -584.387 Base-Backbone interact. energy: -2.082 local terms energy: -680.539667 where: bonds (distance) C4'-P energy: -132.452 bonds (distance) P-C4' energy: -122.599 flat angles C4'-P-C4' energy: -145.362 flat angles P-C4'-P energy: -94.061 tors. eta vs tors. theta energy: -186.066 Dist. restrs. and SS energy: 1.884 (S_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: 289 Temperature: 1.100000 Total energy: -1914.406832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.406832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.760027 (E_RNA) where: Base-Base interactions energy: -1286.871 where: short stacking energy: -549.100 Base-Backbone interact. energy: 2.476 local terms energy: -636.365137 where: bonds (distance) C4'-P energy: -113.028 bonds (distance) P-C4' energy: -125.135 flat angles C4'-P-C4' energy: -144.629 flat angles P-C4'-P energy: -96.800 tors. eta vs tors. theta energy: -156.774 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1862.539381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.539381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.032711 (E_RNA) where: Base-Base interactions energy: -1247.535 where: short stacking energy: -546.548 Base-Backbone interact. energy: -0.703 local terms energy: -615.794435 where: bonds (distance) C4'-P energy: -106.580 bonds (distance) P-C4' energy: -116.673 flat angles C4'-P-C4' energy: -146.272 flat angles P-C4'-P energy: -90.142 tors. eta vs tors. theta energy: -156.127 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1740.887227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.887227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.270706 (E_RNA) where: Base-Base interactions energy: -1149.703 where: short stacking energy: -508.677 Base-Backbone interact. energy: 0.837 local terms energy: -594.404359 where: bonds (distance) C4'-P energy: -133.200 bonds (distance) P-C4' energy: -117.390 flat angles C4'-P-C4' energy: -131.454 flat angles P-C4'-P energy: -66.697 tors. eta vs tors. theta energy: -145.664 Dist. restrs. and SS energy: 2.383 (S_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: 289 Temperature: 1.250000 Total energy: -1530.204860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.204860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.440904 (E_RNA) where: Base-Base interactions energy: -988.997 where: short stacking energy: -419.542 Base-Backbone interact. energy: -3.616 local terms energy: -542.827923 where: bonds (distance) C4'-P energy: -126.511 bonds (distance) P-C4' energy: -120.999 flat angles C4'-P-C4' energy: -120.528 flat angles P-C4'-P energy: -65.380 tors. eta vs tors. theta energy: -109.409 Dist. restrs. and SS energy: 5.236 (S_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: 289 Temperature: 1.300000 Total energy: -1415.502880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.502880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.260322 (E_RNA) where: Base-Base interactions energy: -910.223 where: short stacking energy: -389.425 Base-Backbone interact. energy: -0.787 local terms energy: -517.250418 where: bonds (distance) C4'-P energy: -108.388 bonds (distance) P-C4' energy: -112.598 flat angles C4'-P-C4' energy: -127.820 flat angles P-C4'-P energy: -69.988 tors. eta vs tors. theta energy: -98.456 Dist. restrs. and SS energy: 12.757 (S_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: 289 Temperature: 1.350000 Total energy: -1200.317289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.317289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.583814 (E_RNA) where: Base-Base interactions energy: -775.364 where: short stacking energy: -348.390 Base-Backbone interact. energy: 4.485 local terms energy: -445.704349 where: bonds (distance) C4'-P energy: -103.571 bonds (distance) P-C4' energy: -101.088 flat angles C4'-P-C4' energy: -101.905 flat angles P-C4'-P energy: -66.383 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: 16.267 (S_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: 290 Temperature: 0.900000 Total energy: -2423.894349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.894349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.840791 (E_RNA) where: Base-Base interactions energy: -1672.836 where: short stacking energy: -700.012 Base-Backbone interact. energy: -6.671 local terms energy: -754.333979 where: bonds (distance) C4'-P energy: -144.818 bonds (distance) P-C4' energy: -141.414 flat angles C4'-P-C4' energy: -155.684 flat angles P-C4'-P energy: -99.674 tors. eta vs tors. theta energy: -212.744 Dist. restrs. and SS energy: 9.946 (S_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: 290 Temperature: 0.950000 Total energy: -2292.746726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.758144 (E_RNA) where: Base-Base interactions energy: -1553.666 where: short stacking energy: -657.050 Base-Backbone interact. energy: -2.479 local terms energy: -739.612524 where: bonds (distance) C4'-P energy: -138.311 bonds (distance) P-C4' energy: -127.374 flat angles C4'-P-C4' energy: -147.112 flat angles P-C4'-P energy: -113.274 tors. eta vs tors. theta energy: -213.542 Dist. restrs. and SS energy: 3.011 (S_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: 290 Temperature: 1.000000 Total energy: -2133.442270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.442270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.551316 (E_RNA) where: Base-Base interactions energy: -1459.550 where: short stacking energy: -584.862 Base-Backbone interact. energy: -6.432 local terms energy: -675.569354 where: bonds (distance) C4'-P energy: -129.284 bonds (distance) P-C4' energy: -136.021 flat angles C4'-P-C4' energy: -138.227 flat angles P-C4'-P energy: -88.136 tors. eta vs tors. theta energy: -183.900 Dist. restrs. and SS energy: 8.109 (S_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: 290 Temperature: 1.050000 Total energy: -2013.685976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.685976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.146083 (E_RNA) where: Base-Base interactions energy: -1349.143 where: short stacking energy: -565.267 Base-Backbone interact. energy: -3.359 local terms energy: -662.643649 where: bonds (distance) C4'-P energy: -123.819 bonds (distance) P-C4' energy: -140.730 flat angles C4'-P-C4' energy: -146.275 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -161.973 Dist. restrs. and SS energy: 1.460 (S_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: 290 Temperature: 1.100000 Total energy: -1922.627737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.627737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.880058 (E_RNA) where: Base-Base interactions energy: -1312.729 where: short stacking energy: -582.940 Base-Backbone interact. energy: -3.818 local terms energy: -610.333006 where: bonds (distance) C4'-P energy: -124.029 bonds (distance) P-C4' energy: -109.371 flat angles C4'-P-C4' energy: -145.014 flat angles P-C4'-P energy: -70.411 tors. eta vs tors. theta energy: -161.508 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1808.409053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.409053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.387727 (E_RNA) where: Base-Base interactions energy: -1210.844 where: short stacking energy: -531.091 Base-Backbone interact. energy: -0.912 local terms energy: -602.631410 where: bonds (distance) C4'-P energy: -108.230 bonds (distance) P-C4' energy: -128.726 flat angles C4'-P-C4' energy: -132.440 flat angles P-C4'-P energy: -78.939 tors. eta vs tors. theta energy: -154.296 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1700.345776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.345776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.035541 (E_RNA) where: Base-Base interactions energy: -1098.315 where: short stacking energy: -472.278 Base-Backbone interact. energy: 0.385 local terms energy: -605.105514 where: bonds (distance) C4'-P energy: -119.988 bonds (distance) P-C4' energy: -123.628 flat angles C4'-P-C4' energy: -144.741 flat angles P-C4'-P energy: -91.791 tors. eta vs tors. theta energy: -124.958 Dist. restrs. and SS energy: 2.690 (S_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: 290 Temperature: 1.250000 Total energy: -1534.727007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.727007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.707738 (E_RNA) where: Base-Base interactions energy: -1005.967 where: short stacking energy: -436.905 Base-Backbone interact. energy: -2.607 local terms energy: -539.133444 where: bonds (distance) C4'-P energy: -99.877 bonds (distance) P-C4' energy: -110.106 flat angles C4'-P-C4' energy: -130.054 flat angles P-C4'-P energy: -94.777 tors. eta vs tors. theta energy: -104.319 Dist. restrs. and SS energy: 12.981 (S_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: 290 Temperature: 1.300000 Total energy: -1380.228931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.228931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.016721 (E_RNA) where: Base-Base interactions energy: -912.376 where: short stacking energy: -370.377 Base-Backbone interact. energy: -2.029 local terms energy: -480.611925 where: bonds (distance) C4'-P energy: -95.002 bonds (distance) P-C4' energy: -110.854 flat angles C4'-P-C4' energy: -105.997 flat angles P-C4'-P energy: -75.289 tors. eta vs tors. theta energy: -93.469 Dist. restrs. and SS energy: 14.788 (S_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: 290 Temperature: 1.350000 Total energy: -1175.592893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.592893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.101596 (E_RNA) where: Base-Base interactions energy: -759.835 where: short stacking energy: -346.269 Base-Backbone interact. energy: -1.382 local terms energy: -425.884833 where: bonds (distance) C4'-P energy: -108.733 bonds (distance) P-C4' energy: -110.139 flat angles C4'-P-C4' energy: -79.545 flat angles P-C4'-P energy: -69.805 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 11.509 (S_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: 291 Temperature: 0.900000 Total energy: -2374.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.273755 (E_RNA) where: Base-Base interactions energy: -1640.882 where: short stacking energy: -661.780 Base-Backbone interact. energy: -3.243 local terms energy: -739.149269 where: bonds (distance) C4'-P energy: -138.133 bonds (distance) P-C4' energy: -142.780 flat angles C4'-P-C4' energy: -155.164 flat angles P-C4'-P energy: -102.798 tors. eta vs tors. theta energy: -200.274 Dist. restrs. and SS energy: 8.562 (S_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: 291 Temperature: 0.950000 Total energy: -2324.789374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.789374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.454235 (E_RNA) where: Base-Base interactions energy: -1580.639 where: short stacking energy: -701.801 Base-Backbone interact. energy: -1.852 local terms energy: -745.962852 where: bonds (distance) C4'-P energy: -118.036 bonds (distance) P-C4' energy: -128.812 flat angles C4'-P-C4' energy: -161.989 flat angles P-C4'-P energy: -102.625 tors. eta vs tors. theta energy: -234.501 Dist. restrs. and SS energy: 3.665 (S_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: 291 Temperature: 1.000000 Total energy: -2163.848956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.848956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.285571 (E_RNA) where: Base-Base interactions energy: -1467.904 where: short stacking energy: -603.652 Base-Backbone interact. energy: -4.043 local terms energy: -699.338566 where: bonds (distance) C4'-P energy: -139.723 bonds (distance) P-C4' energy: -136.189 flat angles C4'-P-C4' energy: -139.867 flat angles P-C4'-P energy: -107.592 tors. eta vs tors. theta energy: -175.968 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2025.798986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.798986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.668459 (E_RNA) where: Base-Base interactions energy: -1358.893 where: short stacking energy: -584.785 Base-Backbone interact. energy: 2.129 local terms energy: -670.903977 where: bonds (distance) C4'-P energy: -119.438 bonds (distance) P-C4' energy: -133.821 flat angles C4'-P-C4' energy: -147.126 flat angles P-C4'-P energy: -92.690 tors. eta vs tors. theta energy: -177.829 Dist. restrs. and SS energy: 1.869 (S_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: 291 Temperature: 1.100000 Total energy: -1928.089778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.089778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.411321 (E_RNA) where: Base-Base interactions energy: -1304.927 where: short stacking energy: -542.272 Base-Backbone interact. energy: -4.365 local terms energy: -622.119197 where: bonds (distance) C4'-P energy: -111.305 bonds (distance) P-C4' energy: -131.509 flat angles C4'-P-C4' energy: -144.655 flat angles P-C4'-P energy: -65.755 tors. eta vs tors. theta energy: -168.896 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1816.811250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.811250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.896704 (E_RNA) where: Base-Base interactions energy: -1196.016 where: short stacking energy: -536.266 Base-Backbone interact. energy: -0.615 local terms energy: -622.265396 where: bonds (distance) C4'-P energy: -123.679 bonds (distance) P-C4' energy: -121.592 flat angles C4'-P-C4' energy: -132.630 flat angles P-C4'-P energy: -91.035 tors. eta vs tors. theta energy: -153.329 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1753.668210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.668210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.677436 (E_RNA) where: Base-Base interactions energy: -1179.940 where: short stacking energy: -503.372 Base-Backbone interact. energy: -0.829 local terms energy: -576.908623 where: bonds (distance) C4'-P energy: -120.627 bonds (distance) P-C4' energy: -115.396 flat angles C4'-P-C4' energy: -130.489 flat angles P-C4'-P energy: -76.490 tors. eta vs tors. theta energy: -133.906 Dist. restrs. and SS energy: 4.009 (S_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: 291 Temperature: 1.250000 Total energy: -1497.538262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.538262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.507143 (E_RNA) where: Base-Base interactions energy: -989.638 where: short stacking energy: -403.484 Base-Backbone interact. energy: 1.023 local terms energy: -516.892317 where: bonds (distance) C4'-P energy: -103.623 bonds (distance) P-C4' energy: -123.396 flat angles C4'-P-C4' energy: -123.728 flat angles P-C4'-P energy: -56.617 tors. eta vs tors. theta energy: -109.528 Dist. restrs. and SS energy: 7.969 (S_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: 291 Temperature: 1.300000 Total energy: -1401.795268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.795268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.457351 (E_RNA) where: Base-Base interactions energy: -911.994 where: short stacking energy: -391.971 Base-Backbone interact. energy: 2.515 local terms energy: -497.978502 where: bonds (distance) C4'-P energy: -117.967 bonds (distance) P-C4' energy: -120.373 flat angles C4'-P-C4' energy: -99.420 flat angles P-C4'-P energy: -68.955 tors. eta vs tors. theta energy: -91.264 Dist. restrs. and SS energy: 5.662 (S_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: 291 Temperature: 1.350000 Total energy: -1208.276968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.276968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.918920 (E_RNA) where: Base-Base interactions energy: -775.556 where: short stacking energy: -316.386 Base-Backbone interact. energy: 3.037 local terms energy: -448.399983 where: bonds (distance) C4'-P energy: -106.054 bonds (distance) P-C4' energy: -101.039 flat angles C4'-P-C4' energy: -114.047 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -78.776 Dist. restrs. and SS energy: 12.642 (S_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: 292 Temperature: 0.900000 Total energy: -2390.535574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.535574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.504049 (E_RNA) where: Base-Base interactions energy: -1617.967 where: short stacking energy: -681.777 Base-Backbone interact. energy: -2.383 local terms energy: -778.154551 where: bonds (distance) C4'-P energy: -140.856 bonds (distance) P-C4' energy: -141.700 flat angles C4'-P-C4' energy: -165.245 flat angles P-C4'-P energy: -109.409 tors. eta vs tors. theta energy: -220.945 Dist. restrs. and SS energy: 7.968 (S_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: 292 Temperature: 0.950000 Total energy: -2321.237757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.237757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.597160 (E_RNA) where: Base-Base interactions energy: -1558.147 where: short stacking energy: -669.660 Base-Backbone interact. energy: -6.724 local terms energy: -760.726157 where: bonds (distance) C4'-P energy: -141.353 bonds (distance) P-C4' energy: -135.307 flat angles C4'-P-C4' energy: -159.169 flat angles P-C4'-P energy: -109.997 tors. eta vs tors. theta energy: -214.899 Dist. restrs. and SS energy: 4.359 (S_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: 292 Temperature: 1.000000 Total energy: -2150.887366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.887366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.991547 (E_RNA) where: Base-Base interactions energy: -1462.828 where: short stacking energy: -612.724 Base-Backbone interact. energy: -1.504 local terms energy: -693.659176 where: bonds (distance) C4'-P energy: -129.299 bonds (distance) P-C4' energy: -145.559 flat angles C4'-P-C4' energy: -144.679 flat angles P-C4'-P energy: -98.979 tors. eta vs tors. theta energy: -175.144 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2044.914451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.914451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.613088 (E_RNA) where: Base-Base interactions energy: -1369.107 where: short stacking energy: -586.906 Base-Backbone interact. energy: -3.342 local terms energy: -675.163793 where: bonds (distance) C4'-P energy: -123.552 bonds (distance) P-C4' energy: -135.609 flat angles C4'-P-C4' energy: -129.707 flat angles P-C4'-P energy: -108.768 tors. eta vs tors. theta energy: -177.527 Dist. restrs. and SS energy: 2.699 (S_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: 292 Temperature: 1.100000 Total energy: -1917.134704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.134704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.873970 (E_RNA) where: Base-Base interactions energy: -1267.447 where: short stacking energy: -566.511 Base-Backbone interact. energy: -1.798 local terms energy: -649.628801 where: bonds (distance) C4'-P energy: -116.488 bonds (distance) P-C4' energy: -120.466 flat angles C4'-P-C4' energy: -138.908 flat angles P-C4'-P energy: -102.941 tors. eta vs tors. theta energy: -170.826 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1804.607183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.607183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.800789 (E_RNA) where: Base-Base interactions energy: -1213.756 where: short stacking energy: -531.605 Base-Backbone interact. energy: -0.290 local terms energy: -594.755041 where: bonds (distance) C4'-P energy: -113.594 bonds (distance) P-C4' energy: -122.400 flat angles C4'-P-C4' energy: -129.767 flat angles P-C4'-P energy: -79.055 tors. eta vs tors. theta energy: -149.939 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1733.135963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.135963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.388822 (E_RNA) where: Base-Base interactions energy: -1158.777 where: short stacking energy: -463.151 Base-Backbone interact. energy: 2.591 local terms energy: -581.202896 where: bonds (distance) C4'-P energy: -102.919 bonds (distance) P-C4' energy: -123.038 flat angles C4'-P-C4' energy: -129.246 flat angles P-C4'-P energy: -95.530 tors. eta vs tors. theta energy: -130.471 Dist. restrs. and SS energy: 4.253 (S_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: 292 Temperature: 1.250000 Total energy: -1516.575102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.575102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.485213 (E_RNA) where: Base-Base interactions energy: -997.408 where: short stacking energy: -416.905 Base-Backbone interact. energy: -1.041 local terms energy: -525.036588 where: bonds (distance) C4'-P energy: -109.353 bonds (distance) P-C4' energy: -117.953 flat angles C4'-P-C4' energy: -118.314 flat angles P-C4'-P energy: -69.701 tors. eta vs tors. theta energy: -109.716 Dist. restrs. and SS energy: 6.910 (S_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: 292 Temperature: 1.300000 Total energy: -1407.243778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.243778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.831144 (E_RNA) where: Base-Base interactions energy: -914.831 where: short stacking energy: -367.202 Base-Backbone interact. energy: -1.148 local terms energy: -502.853003 where: bonds (distance) C4'-P energy: -113.501 bonds (distance) P-C4' energy: -105.732 flat angles C4'-P-C4' energy: -120.481 flat angles P-C4'-P energy: -72.480 tors. eta vs tors. theta energy: -90.659 Dist. restrs. and SS energy: 11.587 (S_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: 292 Temperature: 1.350000 Total energy: -1210.517534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.517534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.468094 (E_RNA) where: Base-Base interactions energy: -758.308 where: short stacking energy: -341.896 Base-Backbone interact. energy: 4.663 local terms energy: -475.823712 where: bonds (distance) C4'-P energy: -113.601 bonds (distance) P-C4' energy: -117.725 flat angles C4'-P-C4' energy: -106.689 flat angles P-C4'-P energy: -70.394 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: 18.951 (S_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: 293 Temperature: 0.900000 Total energy: -2412.391904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.391904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.227369 (E_RNA) where: Base-Base interactions energy: -1651.371 where: short stacking energy: -693.657 Base-Backbone interact. energy: -2.849 local terms energy: -767.006511 where: bonds (distance) C4'-P energy: -136.711 bonds (distance) P-C4' energy: -132.012 flat angles C4'-P-C4' energy: -163.816 flat angles P-C4'-P energy: -119.356 tors. eta vs tors. theta energy: -215.112 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2366.869430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.869430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.112815 (E_RNA) where: Base-Base interactions energy: -1598.132 where: short stacking energy: -694.906 Base-Backbone interact. energy: -2.138 local terms energy: -769.843041 where: bonds (distance) C4'-P energy: -136.762 bonds (distance) P-C4' energy: -146.080 flat angles C4'-P-C4' energy: -156.899 flat angles P-C4'-P energy: -110.081 tors. eta vs tors. theta energy: -220.021 Dist. restrs. and SS energy: 3.243 (S_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: 293 Temperature: 1.000000 Total energy: -2152.821823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.821823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.060771 (E_RNA) where: Base-Base interactions energy: -1442.264 where: short stacking energy: -617.818 Base-Backbone interact. energy: 2.410 local terms energy: -717.207431 where: bonds (distance) C4'-P energy: -126.425 bonds (distance) P-C4' energy: -138.408 flat angles C4'-P-C4' energy: -148.163 flat angles P-C4'-P energy: -112.349 tors. eta vs tors. theta energy: -191.863 Dist. restrs. and SS energy: 4.239 (S_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: 293 Temperature: 1.050000 Total energy: -2023.007707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.007707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.697325 (E_RNA) where: Base-Base interactions energy: -1346.070 where: short stacking energy: -587.654 Base-Backbone interact. energy: -0.224 local terms energy: -678.403821 where: bonds (distance) C4'-P energy: -136.293 bonds (distance) P-C4' energy: -131.687 flat angles C4'-P-C4' energy: -142.769 flat angles P-C4'-P energy: -90.921 tors. eta vs tors. theta energy: -176.734 Dist. restrs. and SS energy: 1.690 (S_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: 293 Temperature: 1.100000 Total energy: -1885.495879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.495879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.500177 (E_RNA) where: Base-Base interactions energy: -1267.127 where: short stacking energy: -552.498 Base-Backbone interact. energy: 4.989 local terms energy: -627.362191 where: bonds (distance) C4'-P energy: -123.524 bonds (distance) P-C4' energy: -113.784 flat angles C4'-P-C4' energy: -137.083 flat angles P-C4'-P energy: -94.056 tors. eta vs tors. theta energy: -158.916 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1818.174653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.174653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.572017 (E_RNA) where: Base-Base interactions energy: -1192.832 where: short stacking energy: -512.780 Base-Backbone interact. energy: -1.934 local terms energy: -625.805546 where: bonds (distance) C4'-P energy: -131.878 bonds (distance) P-C4' energy: -128.486 flat angles C4'-P-C4' energy: -126.569 flat angles P-C4'-P energy: -79.358 tors. eta vs tors. theta energy: -159.514 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1670.903895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.903895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.574885 (E_RNA) where: Base-Base interactions energy: -1098.280 where: short stacking energy: -467.358 Base-Backbone interact. energy: 0.882 local terms energy: -577.176131 where: bonds (distance) C4'-P energy: -109.691 bonds (distance) P-C4' energy: -118.970 flat angles C4'-P-C4' energy: -141.254 flat angles P-C4'-P energy: -77.613 tors. eta vs tors. theta energy: -129.648 Dist. restrs. and SS energy: 3.671 (S_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: 293 Temperature: 1.250000 Total energy: -1524.013704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.013704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.705740 (E_RNA) where: Base-Base interactions energy: -1000.184 where: short stacking energy: -419.191 Base-Backbone interact. energy: 1.337 local terms energy: -533.858577 where: bonds (distance) C4'-P energy: -108.066 bonds (distance) P-C4' energy: -123.483 flat angles C4'-P-C4' energy: -125.574 flat angles P-C4'-P energy: -73.693 tors. eta vs tors. theta energy: -103.043 Dist. restrs. and SS energy: 8.692 (S_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: 293 Temperature: 1.300000 Total energy: -1370.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.591516 (E_RNA) where: Base-Base interactions energy: -858.293 where: short stacking energy: -365.274 Base-Backbone interact. energy: -0.651 local terms energy: -520.648254 where: bonds (distance) C4'-P energy: -118.091 bonds (distance) P-C4' energy: -115.294 flat angles C4'-P-C4' energy: -115.317 flat angles P-C4'-P energy: -81.171 tors. eta vs tors. theta energy: -90.776 Dist. restrs. and SS energy: 8.644 (S_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: 293 Temperature: 1.350000 Total energy: -1225.121929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.121929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.438185 (E_RNA) where: Base-Base interactions energy: -784.615 where: short stacking energy: -344.951 Base-Backbone interact. energy: 6.132 local terms energy: -459.954761 where: bonds (distance) C4'-P energy: -107.414 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -119.672 flat angles P-C4'-P energy: -67.800 tors. eta vs tors. theta energy: -73.422 Dist. restrs. and SS energy: 13.316 (S_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: -2413.773128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.773128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.546262 (E_RNA) where: Base-Base interactions energy: -1652.159 where: short stacking energy: -721.942 Base-Backbone interact. energy: 1.429 local terms energy: -772.815739 where: bonds (distance) C4'-P energy: -128.453 bonds (distance) P-C4' energy: -140.584 flat angles C4'-P-C4' energy: -163.540 flat angles P-C4'-P energy: -113.965 tors. eta vs tors. theta energy: -226.273 Dist. restrs. and SS energy: 9.773 (S_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: 294 Temperature: 0.950000 Total energy: -2322.003030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.003030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.225800 (E_RNA) where: Base-Base interactions energy: -1557.064 where: short stacking energy: -675.544 Base-Backbone interact. energy: -6.166 local terms energy: -761.996481 where: bonds (distance) C4'-P energy: -134.419 bonds (distance) P-C4' energy: -135.590 flat angles C4'-P-C4' energy: -168.584 flat angles P-C4'-P energy: -96.294 tors. eta vs tors. theta energy: -227.109 Dist. restrs. and SS energy: 3.223 (S_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: 294 Temperature: 1.000000 Total energy: -2160.259233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.259233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.606514 (E_RNA) where: Base-Base interactions energy: -1477.959 where: short stacking energy: -634.379 Base-Backbone interact. energy: -5.505 local terms energy: -682.143182 where: bonds (distance) C4'-P energy: -135.865 bonds (distance) P-C4' energy: -121.569 flat angles C4'-P-C4' energy: -151.143 flat angles P-C4'-P energy: -88.976 tors. eta vs tors. theta energy: -184.590 Dist. restrs. and SS energy: 5.347 (S_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: 294 Temperature: 1.050000 Total energy: -2032.847183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.847183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.931758 (E_RNA) where: Base-Base interactions energy: -1368.271 where: short stacking energy: -613.268 Base-Backbone interact. energy: -1.192 local terms energy: -665.468454 where: bonds (distance) C4'-P energy: -129.450 bonds (distance) P-C4' energy: -122.702 flat angles C4'-P-C4' energy: -142.413 flat angles P-C4'-P energy: -89.528 tors. eta vs tors. theta energy: -181.376 Dist. restrs. and SS energy: 2.085 (S_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: 294 Temperature: 1.100000 Total energy: -1903.365932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.365932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.486903 (E_RNA) where: Base-Base interactions energy: -1293.482 where: short stacking energy: -539.814 Base-Backbone interact. energy: -1.991 local terms energy: -613.013932 where: bonds (distance) C4'-P energy: -123.864 bonds (distance) P-C4' energy: -123.187 flat angles C4'-P-C4' energy: -129.863 flat angles P-C4'-P energy: -85.681 tors. eta vs tors. theta energy: -150.419 Dist. restrs. and SS energy: 5.121 (S_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: 294 Temperature: 1.150000 Total energy: -1783.553665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.553665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.518554 (E_RNA) where: Base-Base interactions energy: -1188.366 where: short stacking energy: -536.436 Base-Backbone interact. energy: -1.871 local terms energy: -596.281659 where: bonds (distance) C4'-P energy: -110.970 bonds (distance) P-C4' energy: -109.063 flat angles C4'-P-C4' energy: -129.246 flat angles P-C4'-P energy: -85.426 tors. eta vs tors. theta energy: -161.577 Dist. restrs. and SS energy: 2.965 (S_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: 294 Temperature: 1.200000 Total energy: -1711.569962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.569962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.664264 (E_RNA) where: Base-Base interactions energy: -1129.061 where: short stacking energy: -475.472 Base-Backbone interact. energy: 0.301 local terms energy: -587.903688 where: bonds (distance) C4'-P energy: -113.589 bonds (distance) P-C4' energy: -115.867 flat angles C4'-P-C4' energy: -129.387 flat angles P-C4'-P energy: -81.535 tors. eta vs tors. theta energy: -147.526 Dist. restrs. and SS energy: 5.094 (S_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: 294 Temperature: 1.250000 Total energy: -1520.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.801406 (E_RNA) where: Base-Base interactions energy: -972.261 where: short stacking energy: -435.623 Base-Backbone interact. energy: 1.034 local terms energy: -555.574470 where: bonds (distance) C4'-P energy: -108.788 bonds (distance) P-C4' energy: -117.531 flat angles C4'-P-C4' energy: -136.895 flat angles P-C4'-P energy: -81.916 tors. eta vs tors. theta energy: -110.446 Dist. restrs. and SS energy: 6.147 (S_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: 294 Temperature: 1.300000 Total energy: -1396.773262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.773262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.343033 (E_RNA) where: Base-Base interactions energy: -881.776 where: short stacking energy: -408.381 Base-Backbone interact. energy: -1.294 local terms energy: -517.272700 where: bonds (distance) C4'-P energy: -83.492 bonds (distance) P-C4' energy: -132.421 flat angles C4'-P-C4' energy: -122.223 flat angles P-C4'-P energy: -88.614 tors. eta vs tors. theta energy: -90.523 Dist. restrs. and SS energy: 3.570 (S_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: 294 Temperature: 1.350000 Total energy: -1175.204744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.204744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.221593 (E_RNA) where: Base-Base interactions energy: -729.398 where: short stacking energy: -327.969 Base-Backbone interact. energy: -0.607 local terms energy: -461.216893 where: bonds (distance) C4'-P energy: -98.155 bonds (distance) P-C4' energy: -114.979 flat angles C4'-P-C4' energy: -116.089 flat angles P-C4'-P energy: -58.611 tors. eta vs tors. theta energy: -73.383 Dist. restrs. and SS energy: 16.017 (S_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: -2418.287853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.287853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.675713 (E_RNA) where: Base-Base interactions energy: -1669.666 where: short stacking energy: -706.748 Base-Backbone interact. energy: 0.190 local terms energy: -758.199119 where: bonds (distance) C4'-P energy: -137.982 bonds (distance) P-C4' energy: -142.272 flat angles C4'-P-C4' energy: -161.081 flat angles P-C4'-P energy: -107.567 tors. eta vs tors. theta energy: -209.297 Dist. restrs. and SS energy: 9.388 (S_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: 295 Temperature: 0.950000 Total energy: -2323.610099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.610099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.568035 (E_RNA) where: Base-Base interactions energy: -1573.452 where: short stacking energy: -707.002 Base-Backbone interact. energy: -4.234 local terms energy: -749.881617 where: bonds (distance) C4'-P energy: -136.747 bonds (distance) P-C4' energy: -121.853 flat angles C4'-P-C4' energy: -162.345 flat angles P-C4'-P energy: -111.099 tors. eta vs tors. theta energy: -217.838 Dist. restrs. and SS energy: 3.958 (S_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: 295 Temperature: 1.000000 Total energy: -2162.956303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.956303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.764878 (E_RNA) where: Base-Base interactions energy: -1472.274 where: short stacking energy: -642.026 Base-Backbone interact. energy: 0.943 local terms energy: -696.433897 where: bonds (distance) C4'-P energy: -125.655 bonds (distance) P-C4' energy: -150.137 flat angles C4'-P-C4' energy: -135.849 flat angles P-C4'-P energy: -99.451 tors. eta vs tors. theta energy: -185.341 Dist. restrs. and SS energy: 4.809 (S_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: 295 Temperature: 1.050000 Total energy: -2040.109789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.109789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.861734 (E_RNA) where: Base-Base interactions energy: -1368.254 where: short stacking energy: -579.318 Base-Backbone interact. energy: 0.205 local terms energy: -674.812336 where: bonds (distance) C4'-P energy: -125.897 bonds (distance) P-C4' energy: -135.520 flat angles C4'-P-C4' energy: -146.554 flat angles P-C4'-P energy: -86.837 tors. eta vs tors. theta energy: -180.004 Dist. restrs. and SS energy: 2.752 (S_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: 295 Temperature: 1.100000 Total energy: -1904.669430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.669430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.598723 (E_RNA) where: Base-Base interactions energy: -1272.384 where: short stacking energy: -551.363 Base-Backbone interact. energy: 5.307 local terms energy: -641.521550 where: bonds (distance) C4'-P energy: -118.290 bonds (distance) P-C4' energy: -129.087 flat angles C4'-P-C4' energy: -144.011 flat angles P-C4'-P energy: -92.388 tors. eta vs tors. theta energy: -157.746 Dist. restrs. and SS energy: 3.929 (S_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: 295 Temperature: 1.150000 Total energy: -1788.924327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.924327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.043044 (E_RNA) where: Base-Base interactions energy: -1169.073 where: short stacking energy: -515.403 Base-Backbone interact. energy: 1.209 local terms energy: -624.178583 where: bonds (distance) C4'-P energy: -120.645 bonds (distance) P-C4' energy: -121.367 flat angles C4'-P-C4' energy: -145.779 flat angles P-C4'-P energy: -94.867 tors. eta vs tors. theta energy: -141.520 Dist. restrs. and SS energy: 3.119 (S_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: 295 Temperature: 1.200000 Total energy: -1649.978694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.978694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.529342 (E_RNA) where: Base-Base interactions energy: -1086.261 where: short stacking energy: -487.668 Base-Backbone interact. energy: 2.831 local terms energy: -576.099079 where: bonds (distance) C4'-P energy: -107.201 bonds (distance) P-C4' energy: -122.806 flat angles C4'-P-C4' energy: -121.645 flat angles P-C4'-P energy: -80.919 tors. eta vs tors. theta energy: -143.528 Dist. restrs. and SS energy: 9.551 (S_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: 295 Temperature: 1.250000 Total energy: -1505.169682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.169682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.970570 (E_RNA) where: Base-Base interactions energy: -964.148 where: short stacking energy: -412.011 Base-Backbone interact. energy: -4.273 local terms energy: -540.549666 where: bonds (distance) C4'-P energy: -115.175 bonds (distance) P-C4' energy: -122.481 flat angles C4'-P-C4' energy: -121.252 flat angles P-C4'-P energy: -83.477 tors. eta vs tors. theta energy: -98.164 Dist. restrs. and SS energy: 3.801 (S_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: 295 Temperature: 1.300000 Total energy: -1372.822987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.822987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.253852 (E_RNA) where: Base-Base interactions energy: -896.564 where: short stacking energy: -385.599 Base-Backbone interact. energy: 2.258 local terms energy: -481.946938 where: bonds (distance) C4'-P energy: -101.981 bonds (distance) P-C4' energy: -108.916 flat angles C4'-P-C4' energy: -110.609 flat angles P-C4'-P energy: -78.169 tors. eta vs tors. theta energy: -82.272 Dist. restrs. and SS energy: 3.431 (S_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: 295 Temperature: 1.350000 Total energy: -1265.421245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.421245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.576779 (E_RNA) where: Base-Base interactions energy: -810.347 where: short stacking energy: -352.180 Base-Backbone interact. energy: -0.660 local terms energy: -466.569701 where: bonds (distance) C4'-P energy: -98.697 bonds (distance) P-C4' energy: -115.315 flat angles C4'-P-C4' energy: -93.464 flat angles P-C4'-P energy: -79.441 tors. eta vs tors. theta energy: -79.653 Dist. restrs. and SS energy: 12.156 (S_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: 296 Temperature: 0.900000 Total energy: -2402.041255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.041255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.245762 (E_RNA) where: Base-Base interactions energy: -1654.284 where: short stacking energy: -710.564 Base-Backbone interact. energy: -1.858 local terms energy: -754.104237 where: bonds (distance) C4'-P energy: -130.407 bonds (distance) P-C4' energy: -139.148 flat angles C4'-P-C4' energy: -158.896 flat angles P-C4'-P energy: -95.690 tors. eta vs tors. theta energy: -229.962 Dist. restrs. and SS energy: 8.205 (S_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: 296 Temperature: 0.950000 Total energy: -2362.550604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.550604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.137543 (E_RNA) where: Base-Base interactions energy: -1593.572 where: short stacking energy: -699.636 Base-Backbone interact. energy: -2.175 local terms energy: -770.390419 where: bonds (distance) C4'-P energy: -128.415 bonds (distance) P-C4' energy: -143.370 flat angles C4'-P-C4' energy: -166.301 flat angles P-C4'-P energy: -103.481 tors. eta vs tors. theta energy: -228.824 Dist. restrs. and SS energy: 3.587 (S_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: 296 Temperature: 1.000000 Total energy: -2198.220660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.220660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.356283 (E_RNA) where: Base-Base interactions energy: -1496.547 where: short stacking energy: -655.849 Base-Backbone interact. energy: 2.740 local terms energy: -711.549211 where: bonds (distance) C4'-P energy: -127.651 bonds (distance) P-C4' energy: -146.488 flat angles C4'-P-C4' energy: -145.514 flat angles P-C4'-P energy: -80.135 tors. eta vs tors. theta energy: -211.761 Dist. restrs. and SS energy: 7.136 (S_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: 296 Temperature: 1.050000 Total energy: -2025.394742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.394742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.383520 (E_RNA) where: Base-Base interactions energy: -1367.126 where: short stacking energy: -573.323 Base-Backbone interact. energy: -4.917 local terms energy: -655.340313 where: bonds (distance) C4'-P energy: -134.025 bonds (distance) P-C4' energy: -108.434 flat angles C4'-P-C4' energy: -159.726 flat angles P-C4'-P energy: -90.122 tors. eta vs tors. theta energy: -163.033 Dist. restrs. and SS energy: 1.989 (S_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: 296 Temperature: 1.100000 Total energy: -1935.020272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.020272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.034016 (E_RNA) where: Base-Base interactions energy: -1291.955 where: short stacking energy: -545.620 Base-Backbone interact. energy: -2.560 local terms energy: -645.519230 where: bonds (distance) C4'-P energy: -130.541 bonds (distance) P-C4' energy: -130.104 flat angles C4'-P-C4' energy: -138.145 flat angles P-C4'-P energy: -97.281 tors. eta vs tors. theta energy: -149.448 Dist. restrs. and SS energy: 5.014 (S_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: 296 Temperature: 1.150000 Total energy: -1830.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.055398 (E_RNA) where: Base-Base interactions energy: -1214.842 where: short stacking energy: -522.776 Base-Backbone interact. energy: -4.020 local terms energy: -614.193180 where: bonds (distance) C4'-P energy: -117.556 bonds (distance) P-C4' energy: -112.947 flat angles C4'-P-C4' energy: -140.926 flat angles P-C4'-P energy: -86.241 tors. eta vs tors. theta energy: -156.523 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1662.504058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.504058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.817182 (E_RNA) where: Base-Base interactions energy: -1124.626 where: short stacking energy: -480.036 Base-Backbone interact. energy: 7.254 local terms energy: -549.445024 where: bonds (distance) C4'-P energy: -102.537 bonds (distance) P-C4' energy: -134.654 flat angles C4'-P-C4' energy: -127.909 flat angles P-C4'-P energy: -64.470 tors. eta vs tors. theta energy: -119.874 Dist. restrs. and SS energy: 4.313 (S_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: 296 Temperature: 1.250000 Total energy: -1479.846895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.846895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.205941 (E_RNA) where: Base-Base interactions energy: -970.826 where: short stacking energy: -407.116 Base-Backbone interact. energy: 1.963 local terms energy: -518.343145 where: bonds (distance) C4'-P energy: -116.408 bonds (distance) P-C4' energy: -98.726 flat angles C4'-P-C4' energy: -124.446 flat angles P-C4'-P energy: -95.642 tors. eta vs tors. theta energy: -83.122 Dist. restrs. and SS energy: 7.359 (S_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: 296 Temperature: 1.300000 Total energy: -1329.488372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.488372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.565113 (E_RNA) where: Base-Base interactions energy: -865.173 where: short stacking energy: -358.484 Base-Backbone interact. energy: -4.324 local terms energy: -468.068276 where: bonds (distance) C4'-P energy: -105.201 bonds (distance) P-C4' energy: -125.085 flat angles C4'-P-C4' energy: -120.594 flat angles P-C4'-P energy: -59.742 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: 8.077 (S_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: 296 Temperature: 1.350000 Total energy: -1236.657388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.657388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.537815 (E_RNA) where: Base-Base interactions energy: -859.238 where: short stacking energy: -333.152 Base-Backbone interact. energy: 3.383 local terms energy: -386.682890 where: bonds (distance) C4'-P energy: -116.944 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -97.837 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 5.880 (S_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: 297 Temperature: 0.900000 Total energy: -2432.963376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.963376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.675095 (E_RNA) where: Base-Base interactions energy: -1673.868 where: short stacking energy: -694.820 Base-Backbone interact. energy: -4.693 local terms energy: -763.113843 where: bonds (distance) C4'-P energy: -142.869 bonds (distance) P-C4' energy: -133.809 flat angles C4'-P-C4' energy: -152.351 flat angles P-C4'-P energy: -109.816 tors. eta vs tors. theta energy: -224.269 Dist. restrs. and SS energy: 8.712 (S_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: 297 Temperature: 0.950000 Total energy: -2371.370582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.370582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.364895 (E_RNA) where: Base-Base interactions energy: -1604.326 where: short stacking energy: -724.961 Base-Backbone interact. energy: -4.888 local terms energy: -766.151028 where: bonds (distance) C4'-P energy: -132.175 bonds (distance) P-C4' energy: -141.825 flat angles C4'-P-C4' energy: -161.212 flat angles P-C4'-P energy: -105.240 tors. eta vs tors. theta energy: -225.699 Dist. restrs. and SS energy: 3.994 (S_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: 297 Temperature: 1.000000 Total energy: -2140.441091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.441091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.140159 (E_RNA) where: Base-Base interactions energy: -1450.764 where: short stacking energy: -601.959 Base-Backbone interact. energy: -0.778 local terms energy: -696.598538 where: bonds (distance) C4'-P energy: -131.875 bonds (distance) P-C4' energy: -132.817 flat angles C4'-P-C4' energy: -141.674 flat angles P-C4'-P energy: -99.648 tors. eta vs tors. theta energy: -190.584 Dist. restrs. and SS energy: 7.699 (S_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: 297 Temperature: 1.050000 Total energy: -1998.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.868958 (E_RNA) where: Base-Base interactions energy: -1340.347 where: short stacking energy: -578.218 Base-Backbone interact. energy: -4.465 local terms energy: -656.057310 where: bonds (distance) C4'-P energy: -126.701 bonds (distance) P-C4' energy: -129.955 flat angles C4'-P-C4' energy: -140.539 flat angles P-C4'-P energy: -88.580 tors. eta vs tors. theta energy: -170.282 Dist. restrs. and SS energy: 2.150 (S_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: 297 Temperature: 1.100000 Total energy: -1927.739290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.739290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.185006 (E_RNA) where: Base-Base interactions energy: -1301.373 where: short stacking energy: -553.291 Base-Backbone interact. energy: 3.645 local terms energy: -635.456288 where: bonds (distance) C4'-P energy: -113.633 bonds (distance) P-C4' energy: -137.967 flat angles C4'-P-C4' energy: -141.127 flat angles P-C4'-P energy: -85.420 tors. eta vs tors. theta energy: -157.309 Dist. restrs. and SS energy: 5.446 (S_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: 297 Temperature: 1.150000 Total energy: -1817.165147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.165147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.354750 (E_RNA) where: Base-Base interactions energy: -1203.814 where: short stacking energy: -523.192 Base-Backbone interact. energy: 0.086 local terms energy: -616.625931 where: bonds (distance) C4'-P energy: -115.378 bonds (distance) P-C4' energy: -109.501 flat angles C4'-P-C4' energy: -137.976 flat angles P-C4'-P energy: -94.425 tors. eta vs tors. theta energy: -159.346 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1681.233381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.233381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.336932 (E_RNA) where: Base-Base interactions energy: -1116.149 where: short stacking energy: -461.926 Base-Backbone interact. energy: 1.765 local terms energy: -569.952500 where: bonds (distance) C4'-P energy: -110.678 bonds (distance) P-C4' energy: -132.286 flat angles C4'-P-C4' energy: -139.051 flat angles P-C4'-P energy: -66.570 tors. eta vs tors. theta energy: -121.369 Dist. restrs. and SS energy: 3.104 (S_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: 297 Temperature: 1.250000 Total energy: -1436.484496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.484496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.150985 (E_RNA) where: Base-Base interactions energy: -903.500 where: short stacking energy: -377.634 Base-Backbone interact. energy: -3.485 local terms energy: -540.165448 where: bonds (distance) C4'-P energy: -125.886 bonds (distance) P-C4' energy: -127.302 flat angles C4'-P-C4' energy: -126.083 flat angles P-C4'-P energy: -78.295 tors. eta vs tors. theta energy: -82.599 Dist. restrs. and SS energy: 10.666 (S_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: 297 Temperature: 1.300000 Total energy: -1293.761876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.761876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.353254 (E_RNA) where: Base-Base interactions energy: -838.371 where: short stacking energy: -363.720 Base-Backbone interact. energy: -1.623 local terms energy: -468.359362 where: bonds (distance) C4'-P energy: -119.739 bonds (distance) P-C4' energy: -106.160 flat angles C4'-P-C4' energy: -106.445 flat angles P-C4'-P energy: -74.639 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 14.591 (S_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: 297 Temperature: 1.350000 Total energy: -1274.432048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.432048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.436652 (E_RNA) where: Base-Base interactions energy: -851.764 where: short stacking energy: -350.450 Base-Backbone interact. energy: 9.592 local terms energy: -440.264634 where: bonds (distance) C4'-P energy: -114.257 bonds (distance) P-C4' energy: -97.320 flat angles C4'-P-C4' energy: -89.091 flat angles P-C4'-P energy: -64.604 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: 8.005 (S_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: -2408.448244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.448244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.628524 (E_RNA) where: Base-Base interactions energy: -1675.926 where: short stacking energy: -680.696 Base-Backbone interact. energy: 3.007 local terms energy: -744.709930 where: bonds (distance) C4'-P energy: -129.740 bonds (distance) P-C4' energy: -150.385 flat angles C4'-P-C4' energy: -155.384 flat angles P-C4'-P energy: -99.002 tors. eta vs tors. theta energy: -210.199 Dist. restrs. and SS energy: 9.180 (S_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: 298 Temperature: 0.950000 Total energy: -2339.290307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.290307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.245811 (E_RNA) where: Base-Base interactions energy: -1576.949 where: short stacking energy: -693.167 Base-Backbone interact. energy: -3.648 local terms energy: -762.648751 where: bonds (distance) C4'-P energy: -131.769 bonds (distance) P-C4' energy: -139.666 flat angles C4'-P-C4' energy: -157.642 flat angles P-C4'-P energy: -113.922 tors. eta vs tors. theta energy: -219.650 Dist. restrs. and SS energy: 3.956 (S_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: 298 Temperature: 1.000000 Total energy: -2156.495031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.495031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.968375 (E_RNA) where: Base-Base interactions energy: -1487.510 where: short stacking energy: -638.220 Base-Backbone interact. energy: 0.455 local terms energy: -677.912869 where: bonds (distance) C4'-P energy: -127.605 bonds (distance) P-C4' energy: -122.354 flat angles C4'-P-C4' energy: -147.139 flat angles P-C4'-P energy: -96.804 tors. eta vs tors. theta energy: -184.010 Dist. restrs. and SS energy: 8.473 (S_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: 298 Temperature: 1.050000 Total energy: -2037.911318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.911318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.714702 (E_RNA) where: Base-Base interactions energy: -1356.917 where: short stacking energy: -573.696 Base-Backbone interact. energy: 0.084 local terms energy: -682.881275 where: bonds (distance) C4'-P energy: -137.712 bonds (distance) P-C4' energy: -132.298 flat angles C4'-P-C4' energy: -144.458 flat angles P-C4'-P energy: -89.310 tors. eta vs tors. theta energy: -179.104 Dist. restrs. and SS energy: 1.803 (S_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: 298 Temperature: 1.100000 Total energy: -1912.093909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.093909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.189902 (E_RNA) where: Base-Base interactions energy: -1278.622 where: short stacking energy: -525.747 Base-Backbone interact. energy: -4.986 local terms energy: -632.581488 where: bonds (distance) C4'-P energy: -109.297 bonds (distance) P-C4' energy: -119.563 flat angles C4'-P-C4' energy: -149.629 flat angles P-C4'-P energy: -95.818 tors. eta vs tors. theta energy: -158.275 Dist. restrs. and SS energy: 4.096 (S_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: 298 Temperature: 1.150000 Total energy: -1850.243584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.243584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.935588 (E_RNA) where: Base-Base interactions energy: -1197.815 where: short stacking energy: -537.902 Base-Backbone interact. energy: -3.517 local terms energy: -651.603818 where: bonds (distance) C4'-P energy: -116.946 bonds (distance) P-C4' energy: -136.018 flat angles C4'-P-C4' energy: -158.226 flat angles P-C4'-P energy: -82.291 tors. eta vs tors. theta energy: -158.122 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1686.492250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.492250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.802799 (E_RNA) where: Base-Base interactions energy: -1107.945 where: short stacking energy: -479.751 Base-Backbone interact. energy: -0.597 local terms energy: -586.261122 where: bonds (distance) C4'-P energy: -107.472 bonds (distance) P-C4' energy: -120.423 flat angles C4'-P-C4' energy: -120.446 flat angles P-C4'-P energy: -75.634 tors. eta vs tors. theta energy: -162.287 Dist. restrs. and SS energy: 8.311 (S_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: 298 Temperature: 1.250000 Total energy: -1477.542637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.542637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.194383 (E_RNA) where: Base-Base interactions energy: -980.705 where: short stacking energy: -394.495 Base-Backbone interact. energy: -1.764 local terms energy: -501.724950 where: bonds (distance) C4'-P energy: -102.869 bonds (distance) P-C4' energy: -107.093 flat angles C4'-P-C4' energy: -115.365 flat angles P-C4'-P energy: -67.980 tors. eta vs tors. theta energy: -108.417 Dist. restrs. and SS energy: 6.652 (S_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: 298 Temperature: 1.300000 Total energy: -1372.297345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.297345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.152629 (E_RNA) where: Base-Base interactions energy: -868.852 where: short stacking energy: -347.418 Base-Backbone interact. energy: 1.636 local terms energy: -510.936876 where: bonds (distance) C4'-P energy: -114.828 bonds (distance) P-C4' energy: -119.873 flat angles C4'-P-C4' energy: -106.483 flat angles P-C4'-P energy: -90.673 tors. eta vs tors. theta energy: -79.081 Dist. restrs. and SS energy: 5.855 (S_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: 298 Temperature: 1.350000 Total energy: -1218.161207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.161207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.833323 (E_RNA) where: Base-Base interactions energy: -799.695 where: short stacking energy: -332.494 Base-Backbone interact. energy: 3.117 local terms energy: -435.255702 where: bonds (distance) C4'-P energy: -86.692 bonds (distance) P-C4' energy: -119.511 flat angles C4'-P-C4' energy: -94.168 flat angles P-C4'-P energy: -67.617 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 13.672 (S_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: -2411.586319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.586319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.927449 (E_RNA) where: Base-Base interactions energy: -1664.633 where: short stacking energy: -704.402 Base-Backbone interact. energy: -2.776 local terms energy: -752.518410 where: bonds (distance) C4'-P energy: -149.904 bonds (distance) P-C4' energy: -144.670 flat angles C4'-P-C4' energy: -147.142 flat angles P-C4'-P energy: -103.649 tors. eta vs tors. theta energy: -207.154 Dist. restrs. and SS energy: 8.341 (S_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: 299 Temperature: 0.950000 Total energy: -2314.443018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.443018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.276966 (E_RNA) where: Base-Base interactions energy: -1578.781 where: short stacking energy: -702.492 Base-Backbone interact. energy: -2.286 local terms energy: -737.209701 where: bonds (distance) C4'-P energy: -134.200 bonds (distance) P-C4' energy: -129.478 flat angles C4'-P-C4' energy: -150.933 flat angles P-C4'-P energy: -107.221 tors. eta vs tors. theta energy: -215.378 Dist. restrs. and SS energy: 3.834 (S_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: 299 Temperature: 1.000000 Total energy: -2169.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.432478 (E_RNA) where: Base-Base interactions energy: -1464.775 where: short stacking energy: -643.673 Base-Backbone interact. energy: -0.854 local terms energy: -710.803801 where: bonds (distance) C4'-P energy: -118.579 bonds (distance) P-C4' energy: -132.558 flat angles C4'-P-C4' energy: -156.197 flat angles P-C4'-P energy: -108.324 tors. eta vs tors. theta energy: -195.145 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2095.440730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.440730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.244858 (E_RNA) where: Base-Base interactions energy: -1399.573 where: short stacking energy: -617.819 Base-Backbone interact. energy: -4.041 local terms energy: -693.631182 where: bonds (distance) C4'-P energy: -128.048 bonds (distance) P-C4' energy: -126.240 flat angles C4'-P-C4' energy: -149.607 flat angles P-C4'-P energy: -97.800 tors. eta vs tors. theta energy: -191.937 Dist. restrs. and SS energy: 1.804 (S_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: 299 Temperature: 1.100000 Total energy: -1861.816628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.816628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.240717 (E_RNA) where: Base-Base interactions energy: -1232.351 where: short stacking energy: -547.958 Base-Backbone interact. energy: -2.424 local terms energy: -632.465027 where: bonds (distance) C4'-P energy: -123.045 bonds (distance) P-C4' energy: -114.801 flat angles C4'-P-C4' energy: -148.299 flat angles P-C4'-P energy: -81.870 tors. eta vs tors. theta energy: -164.451 Dist. restrs. and SS energy: 5.424 (S_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: 299 Temperature: 1.150000 Total energy: -1782.613533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.613533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.655240 (E_RNA) where: Base-Base interactions energy: -1171.623 where: short stacking energy: -507.137 Base-Backbone interact. energy: -1.535 local terms energy: -613.497313 where: bonds (distance) C4'-P energy: -117.386 bonds (distance) P-C4' energy: -124.182 flat angles C4'-P-C4' energy: -140.034 flat angles P-C4'-P energy: -87.434 tors. eta vs tors. theta energy: -144.461 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1630.002172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.002172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.060469 (E_RNA) where: Base-Base interactions energy: -1063.252 where: short stacking energy: -480.300 Base-Backbone interact. energy: 1.213 local terms energy: -574.021066 where: bonds (distance) C4'-P energy: -99.315 bonds (distance) P-C4' energy: -131.971 flat angles C4'-P-C4' energy: -129.860 flat angles P-C4'-P energy: -74.929 tors. eta vs tors. theta energy: -137.946 Dist. restrs. and SS energy: 6.058 (S_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: 299 Temperature: 1.250000 Total energy: -1458.976570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.976570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.320964 (E_RNA) where: Base-Base interactions energy: -981.883 where: short stacking energy: -383.857 Base-Backbone interact. energy: 2.960 local terms energy: -493.398330 where: bonds (distance) C4'-P energy: -107.875 bonds (distance) P-C4' energy: -104.298 flat angles C4'-P-C4' energy: -126.073 flat angles P-C4'-P energy: -67.404 tors. eta vs tors. theta energy: -87.747 Dist. restrs. and SS energy: 13.344 (S_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: 299 Temperature: 1.300000 Total energy: -1349.550447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.550447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.054116 (E_RNA) where: Base-Base interactions energy: -875.341 where: short stacking energy: -367.398 Base-Backbone interact. energy: -0.239 local terms energy: -481.473924 where: bonds (distance) C4'-P energy: -112.421 bonds (distance) P-C4' energy: -114.841 flat angles C4'-P-C4' energy: -107.371 flat angles P-C4'-P energy: -72.905 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: 7.504 (S_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: 299 Temperature: 1.350000 Total energy: -1331.284144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.284144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.883064 (E_RNA) where: Base-Base interactions energy: -867.294 where: short stacking energy: -373.948 Base-Backbone interact. energy: -0.015 local terms energy: -472.574733 where: bonds (distance) C4'-P energy: -110.899 bonds (distance) P-C4' energy: -116.778 flat angles C4'-P-C4' energy: -107.059 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -84.802 Dist. restrs. and SS energy: 8.599 (S_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: 300 Temperature: 0.900000 Total energy: -2397.785711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.785711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.510268 (E_RNA) where: Base-Base interactions energy: -1661.202 where: short stacking energy: -697.473 Base-Backbone interact. energy: -5.490 local terms energy: -738.818089 where: bonds (distance) C4'-P energy: -141.478 bonds (distance) P-C4' energy: -132.097 flat angles C4'-P-C4' energy: -152.925 flat angles P-C4'-P energy: -110.770 tors. eta vs tors. theta energy: -201.548 Dist. restrs. and SS energy: 7.725 (S_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: 300 Temperature: 0.950000 Total energy: -2339.066581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.066581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.123475 (E_RNA) where: Base-Base interactions energy: -1580.809 where: short stacking energy: -693.092 Base-Backbone interact. energy: -2.912 local terms energy: -759.402591 where: bonds (distance) C4'-P energy: -134.201 bonds (distance) P-C4' energy: -144.132 flat angles C4'-P-C4' energy: -154.873 flat angles P-C4'-P energy: -112.232 tors. eta vs tors. theta energy: -213.965 Dist. restrs. and SS energy: 4.057 (S_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: 300 Temperature: 1.000000 Total energy: -2153.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.935252 (E_RNA) where: Base-Base interactions energy: -1457.359 where: short stacking energy: -647.611 Base-Backbone interact. energy: -0.966 local terms energy: -702.610238 where: bonds (distance) C4'-P energy: -136.869 bonds (distance) P-C4' energy: -122.810 flat angles C4'-P-C4' energy: -144.727 flat angles P-C4'-P energy: -97.453 tors. eta vs tors. theta energy: -200.752 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2088.043506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.043506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.838271 (E_RNA) where: Base-Base interactions energy: -1429.444 where: short stacking energy: -594.644 Base-Backbone interact. energy: -1.180 local terms energy: -659.214261 where: bonds (distance) C4'-P energy: -124.445 bonds (distance) P-C4' energy: -119.835 flat angles C4'-P-C4' energy: -144.419 flat angles P-C4'-P energy: -92.563 tors. eta vs tors. theta energy: -177.952 Dist. restrs. and SS energy: 1.795 (S_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: 300 Temperature: 1.100000 Total energy: -1886.546474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.546474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.811015 (E_RNA) where: Base-Base interactions energy: -1261.066 where: short stacking energy: -576.132 Base-Backbone interact. energy: 1.334 local terms energy: -629.078681 where: bonds (distance) C4'-P energy: -128.633 bonds (distance) P-C4' energy: -116.425 flat angles C4'-P-C4' energy: -131.849 flat angles P-C4'-P energy: -79.466 tors. eta vs tors. theta energy: -172.706 Dist. restrs. and SS energy: 2.265 (S_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: 300 Temperature: 1.150000 Total energy: -1799.000366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.000366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.484629 (E_RNA) where: Base-Base interactions energy: -1177.649 where: short stacking energy: -535.736 Base-Backbone interact. energy: -0.446 local terms energy: -625.389162 where: bonds (distance) C4'-P energy: -130.655 bonds (distance) P-C4' energy: -129.248 flat angles C4'-P-C4' energy: -119.743 flat angles P-C4'-P energy: -87.405 tors. eta vs tors. theta energy: -158.338 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1639.128279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.128279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.160186 (E_RNA) where: Base-Base interactions energy: -1038.014 where: short stacking energy: -475.585 Base-Backbone interact. energy: 1.078 local terms energy: -606.223829 where: bonds (distance) C4'-P energy: -101.670 bonds (distance) P-C4' energy: -125.529 flat angles C4'-P-C4' energy: -150.620 flat angles P-C4'-P energy: -95.533 tors. eta vs tors. theta energy: -132.872 Dist. restrs. and SS energy: 4.032 (S_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: 300 Temperature: 1.250000 Total energy: -1417.872127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.872127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.116944 (E_RNA) where: Base-Base interactions energy: -914.080 where: short stacking energy: -401.062 Base-Backbone interact. energy: -3.657 local terms energy: -512.380115 where: bonds (distance) C4'-P energy: -121.558 bonds (distance) P-C4' energy: -118.250 flat angles C4'-P-C4' energy: -110.257 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -91.017 Dist. restrs. and SS energy: 12.245 (S_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: 300 Temperature: 1.300000 Total energy: -1361.568788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.568788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.285022 (E_RNA) where: Base-Base interactions energy: -894.373 where: short stacking energy: -393.325 Base-Backbone interact. energy: 0.093 local terms energy: -478.005441 where: bonds (distance) C4'-P energy: -101.776 bonds (distance) P-C4' energy: -111.387 flat angles C4'-P-C4' energy: -114.165 flat angles P-C4'-P energy: -81.333 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: 10.716 (S_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: 300 Temperature: 1.350000 Total energy: -1235.363584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.363584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.026944 (E_RNA) where: Base-Base interactions energy: -839.070 where: short stacking energy: -317.830 Base-Backbone interact. energy: -1.585 local terms energy: -400.372062 where: bonds (distance) C4'-P energy: -82.750 bonds (distance) P-C4' energy: -99.796 flat angles C4'-P-C4' energy: -118.162 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 5.663 (S_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: 301 Temperature: 0.900000 Total energy: -2421.226546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.226546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.754024 (E_RNA) where: Base-Base interactions energy: -1670.844 where: short stacking energy: -702.729 Base-Backbone interact. energy: -1.767 local terms energy: -757.142945 where: bonds (distance) C4'-P energy: -136.408 bonds (distance) P-C4' energy: -131.122 flat angles C4'-P-C4' energy: -160.887 flat angles P-C4'-P energy: -105.634 tors. eta vs tors. theta energy: -223.092 Dist. restrs. and SS energy: 8.527 (S_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: 301 Temperature: 0.950000 Total energy: -2295.067735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.067735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.585560 (E_RNA) where: Base-Base interactions energy: -1541.610 where: short stacking energy: -661.484 Base-Backbone interact. energy: -1.558 local terms energy: -756.416916 where: bonds (distance) C4'-P energy: -146.965 bonds (distance) P-C4' energy: -149.052 flat angles C4'-P-C4' energy: -153.529 flat angles P-C4'-P energy: -102.552 tors. eta vs tors. theta energy: -204.320 Dist. restrs. and SS energy: 4.518 (S_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: 301 Temperature: 1.000000 Total energy: -2138.573229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.573229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.018347 (E_RNA) where: Base-Base interactions energy: -1407.631 where: short stacking energy: -603.026 Base-Backbone interact. energy: -2.197 local terms energy: -737.190371 where: bonds (distance) C4'-P energy: -140.378 bonds (distance) P-C4' energy: -153.264 flat angles C4'-P-C4' energy: -153.186 flat angles P-C4'-P energy: -103.048 tors. eta vs tors. theta energy: -187.315 Dist. restrs. and SS energy: 8.445 (S_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: 301 Temperature: 1.050000 Total energy: -2007.486560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.486560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.764074 (E_RNA) where: Base-Base interactions energy: -1355.442 where: short stacking energy: -566.219 Base-Backbone interact. energy: -1.514 local terms energy: -651.808346 where: bonds (distance) C4'-P energy: -120.659 bonds (distance) P-C4' energy: -125.559 flat angles C4'-P-C4' energy: -140.626 flat angles P-C4'-P energy: -91.345 tors. eta vs tors. theta energy: -173.620 Dist. restrs. and SS energy: 1.278 (S_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: 301 Temperature: 1.100000 Total energy: -1917.021777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.021777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.746922 (E_RNA) where: Base-Base interactions energy: -1279.218 where: short stacking energy: -556.149 Base-Backbone interact. energy: -0.801 local terms energy: -638.727442 where: bonds (distance) C4'-P energy: -133.269 bonds (distance) P-C4' energy: -122.235 flat angles C4'-P-C4' energy: -144.435 flat angles P-C4'-P energy: -84.884 tors. eta vs tors. theta energy: -153.905 Dist. restrs. and SS energy: 1.725 (S_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: 301 Temperature: 1.150000 Total energy: -1796.689222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.689222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.663496 (E_RNA) where: Base-Base interactions energy: -1195.663 where: short stacking energy: -522.083 Base-Backbone interact. energy: -0.998 local terms energy: -605.002368 where: bonds (distance) C4'-P energy: -120.785 bonds (distance) P-C4' energy: -129.397 flat angles C4'-P-C4' energy: -137.253 flat angles P-C4'-P energy: -74.738 tors. eta vs tors. theta energy: -142.829 Dist. restrs. and SS energy: 4.974 (S_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: 301 Temperature: 1.200000 Total energy: -1593.026669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.026669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.203539 (E_RNA) where: Base-Base interactions energy: -1041.814 where: short stacking energy: -446.076 Base-Backbone interact. energy: -1.051 local terms energy: -556.338718 where: bonds (distance) C4'-P energy: -119.207 bonds (distance) P-C4' energy: -120.651 flat angles C4'-P-C4' energy: -125.859 flat angles P-C4'-P energy: -72.579 tors. eta vs tors. theta energy: -118.043 Dist. restrs. and SS energy: 6.177 (S_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: 301 Temperature: 1.250000 Total energy: -1437.864920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.864920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.474622 (E_RNA) where: Base-Base interactions energy: -912.710 where: short stacking energy: -391.396 Base-Backbone interact. energy: 4.115 local terms energy: -532.879665 where: bonds (distance) C4'-P energy: -115.359 bonds (distance) P-C4' energy: -108.034 flat angles C4'-P-C4' energy: -122.105 flat angles P-C4'-P energy: -85.938 tors. eta vs tors. theta energy: -101.443 Dist. restrs. and SS energy: 3.610 (S_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: 301 Temperature: 1.300000 Total energy: -1335.786922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.786922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.794706 (E_RNA) where: Base-Base interactions energy: -848.822 where: short stacking energy: -366.954 Base-Backbone interact. energy: 0.352 local terms energy: -495.324792 where: bonds (distance) C4'-P energy: -115.763 bonds (distance) P-C4' energy: -108.718 flat angles C4'-P-C4' energy: -112.736 flat angles P-C4'-P energy: -70.739 tors. eta vs tors. theta energy: -87.369 Dist. restrs. and SS energy: 8.008 (S_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: 301 Temperature: 1.350000 Total energy: -1247.833485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.833485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.891169 (E_RNA) where: Base-Base interactions energy: -823.418 where: short stacking energy: -365.406 Base-Backbone interact. energy: 0.816 local terms energy: -436.289037 where: bonds (distance) C4'-P energy: -102.767 bonds (distance) P-C4' energy: -88.059 flat angles C4'-P-C4' energy: -104.238 flat angles P-C4'-P energy: -57.425 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: 11.058 (S_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: -2415.190781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.190781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.847944 (E_RNA) where: Base-Base interactions energy: -1647.628 where: short stacking energy: -691.966 Base-Backbone interact. energy: -6.156 local terms energy: -770.064278 where: bonds (distance) C4'-P energy: -144.157 bonds (distance) P-C4' energy: -148.067 flat angles C4'-P-C4' energy: -161.424 flat angles P-C4'-P energy: -107.467 tors. eta vs tors. theta energy: -208.948 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2328.633813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.633813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.091549 (E_RNA) where: Base-Base interactions energy: -1582.247 where: short stacking energy: -693.783 Base-Backbone interact. energy: -4.664 local terms energy: -745.180474 where: bonds (distance) C4'-P energy: -130.492 bonds (distance) P-C4' energy: -126.353 flat angles C4'-P-C4' energy: -161.892 flat angles P-C4'-P energy: -101.705 tors. eta vs tors. theta energy: -224.739 Dist. restrs. and SS energy: 3.458 (S_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: 302 Temperature: 1.000000 Total energy: -2126.085259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.085259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.883983 (E_RNA) where: Base-Base interactions energy: -1426.781 where: short stacking energy: -615.329 Base-Backbone interact. energy: -3.504 local terms energy: -702.599221 where: bonds (distance) C4'-P energy: -133.784 bonds (distance) P-C4' energy: -126.538 flat angles C4'-P-C4' energy: -152.331 flat angles P-C4'-P energy: -104.939 tors. eta vs tors. theta energy: -185.007 Dist. restrs. and SS energy: 6.799 (S_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: 302 Temperature: 1.050000 Total energy: -2008.870164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.870164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.349399 (E_RNA) where: Base-Base interactions energy: -1340.256 where: short stacking energy: -555.052 Base-Backbone interact. energy: -1.233 local terms energy: -668.860169 where: bonds (distance) C4'-P energy: -137.598 bonds (distance) P-C4' energy: -132.581 flat angles C4'-P-C4' energy: -135.647 flat angles P-C4'-P energy: -98.616 tors. eta vs tors. theta energy: -164.418 Dist. restrs. and SS energy: 1.479 (S_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: 302 Temperature: 1.100000 Total energy: -1958.155172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.155172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.569287 (E_RNA) where: Base-Base interactions energy: -1309.099 where: short stacking energy: -575.871 Base-Backbone interact. energy: 0.257 local terms energy: -650.727784 where: bonds (distance) C4'-P energy: -112.175 bonds (distance) P-C4' energy: -120.106 flat angles C4'-P-C4' energy: -143.586 flat angles P-C4'-P energy: -98.279 tors. eta vs tors. theta energy: -176.582 Dist. restrs. and SS energy: 1.414 (S_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: 302 Temperature: 1.150000 Total energy: -1801.362766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.362766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.074640 (E_RNA) where: Base-Base interactions energy: -1249.737 where: short stacking energy: -540.953 Base-Backbone interact. energy: 6.958 local terms energy: -562.295806 where: bonds (distance) C4'-P energy: -102.942 bonds (distance) P-C4' energy: -86.259 flat angles C4'-P-C4' energy: -128.914 flat angles P-C4'-P energy: -93.457 tors. eta vs tors. theta energy: -150.724 Dist. restrs. and SS energy: 3.712 (S_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: 302 Temperature: 1.200000 Total energy: -1625.621198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.621198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.778880 (E_RNA) where: Base-Base interactions energy: -1036.976 where: short stacking energy: -475.862 Base-Backbone interact. energy: -0.659 local terms energy: -591.144161 where: bonds (distance) C4'-P energy: -115.493 bonds (distance) P-C4' energy: -127.437 flat angles C4'-P-C4' energy: -136.791 flat angles P-C4'-P energy: -81.493 tors. eta vs tors. theta energy: -129.930 Dist. restrs. and SS energy: 3.158 (S_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: 302 Temperature: 1.250000 Total energy: -1465.366301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.366301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.501216 (E_RNA) where: Base-Base interactions energy: -922.991 where: short stacking energy: -379.182 Base-Backbone interact. energy: -2.120 local terms energy: -546.389713 where: bonds (distance) C4'-P energy: -124.125 bonds (distance) P-C4' energy: -127.625 flat angles C4'-P-C4' energy: -124.403 flat angles P-C4'-P energy: -78.514 tors. eta vs tors. theta energy: -91.722 Dist. restrs. and SS energy: 6.135 (S_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: 302 Temperature: 1.300000 Total energy: -1400.050665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.050665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.415410 (E_RNA) where: Base-Base interactions energy: -938.087 where: short stacking energy: -425.710 Base-Backbone interact. energy: -2.280 local terms energy: -470.048017 where: bonds (distance) C4'-P energy: -94.946 bonds (distance) P-C4' energy: -103.400 flat angles C4'-P-C4' energy: -124.478 flat angles P-C4'-P energy: -66.998 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: 10.365 (S_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: 302 Temperature: 1.350000 Total energy: -1238.568348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.568348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.666028 (E_RNA) where: Base-Base interactions energy: -772.207 where: short stacking energy: -318.682 Base-Backbone interact. energy: 0.763 local terms energy: -480.222906 where: bonds (distance) C4'-P energy: -108.593 bonds (distance) P-C4' energy: -107.057 flat angles C4'-P-C4' energy: -127.343 flat angles P-C4'-P energy: -67.047 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: 13.098 (S_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: -2431.251994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.251994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.807037 (E_RNA) where: Base-Base interactions energy: -1670.218 where: short stacking energy: -706.224 Base-Backbone interact. energy: -5.632 local terms energy: -762.956358 where: bonds (distance) C4'-P energy: -133.074 bonds (distance) P-C4' energy: -138.800 flat angles C4'-P-C4' energy: -156.823 flat angles P-C4'-P energy: -111.357 tors. eta vs tors. theta energy: -222.903 Dist. restrs. and SS energy: 7.555 (S_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: 303 Temperature: 0.950000 Total energy: -2274.522610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.522610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.900749 (E_RNA) where: Base-Base interactions energy: -1555.840 where: short stacking energy: -649.819 Base-Backbone interact. energy: -1.722 local terms energy: -720.338402 where: bonds (distance) C4'-P energy: -128.959 bonds (distance) P-C4' energy: -126.070 flat angles C4'-P-C4' energy: -151.521 flat angles P-C4'-P energy: -101.323 tors. eta vs tors. theta energy: -212.466 Dist. restrs. and SS energy: 3.378 (S_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: 303 Temperature: 1.000000 Total energy: -2080.684596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.684596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.007497 (E_RNA) where: Base-Base interactions energy: -1416.953 where: short stacking energy: -627.038 Base-Backbone interact. energy: -1.438 local terms energy: -670.616459 where: bonds (distance) C4'-P energy: -116.192 bonds (distance) P-C4' energy: -129.235 flat angles C4'-P-C4' energy: -160.084 flat angles P-C4'-P energy: -83.879 tors. eta vs tors. theta energy: -181.226 Dist. restrs. and SS energy: 8.323 (S_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: 303 Temperature: 1.050000 Total energy: -2035.257039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.257039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.590714 (E_RNA) where: Base-Base interactions energy: -1348.688 where: short stacking energy: -585.933 Base-Backbone interact. energy: -2.055 local terms energy: -686.848071 where: bonds (distance) C4'-P energy: -145.937 bonds (distance) P-C4' energy: -129.825 flat angles C4'-P-C4' energy: -143.585 flat angles P-C4'-P energy: -94.171 tors. eta vs tors. theta energy: -173.330 Dist. restrs. and SS energy: 2.334 (S_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: 303 Temperature: 1.100000 Total energy: -1931.480964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.480964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.964889 (E_RNA) where: Base-Base interactions energy: -1289.217 where: short stacking energy: -548.787 Base-Backbone interact. energy: -2.531 local terms energy: -642.216983 where: bonds (distance) C4'-P energy: -117.976 bonds (distance) P-C4' energy: -128.163 flat angles C4'-P-C4' energy: -140.959 flat angles P-C4'-P energy: -89.461 tors. eta vs tors. theta energy: -165.658 Dist. restrs. and SS energy: 2.484 (S_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: 303 Temperature: 1.150000 Total energy: -1817.164516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.164516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.150833 (E_RNA) where: Base-Base interactions energy: -1204.787 where: short stacking energy: -530.608 Base-Backbone interact. energy: -0.540 local terms energy: -613.824095 where: bonds (distance) C4'-P energy: -123.905 bonds (distance) P-C4' energy: -128.191 flat angles C4'-P-C4' energy: -133.086 flat angles P-C4'-P energy: -89.416 tors. eta vs tors. theta energy: -139.226 Dist. restrs. and SS energy: 1.986 (S_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: 303 Temperature: 1.200000 Total energy: -1604.549766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.549766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.452254 (E_RNA) where: Base-Base interactions energy: -1039.838 where: short stacking energy: -476.225 Base-Backbone interact. energy: -2.211 local terms energy: -565.403081 where: bonds (distance) C4'-P energy: -116.643 bonds (distance) P-C4' energy: -122.513 flat angles C4'-P-C4' energy: -127.053 flat angles P-C4'-P energy: -85.049 tors. eta vs tors. theta energy: -114.144 Dist. restrs. and SS energy: 2.902 (S_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: 303 Temperature: 1.250000 Total energy: -1486.989412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.989412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.918238 (E_RNA) where: Base-Base interactions energy: -959.669 where: short stacking energy: -420.170 Base-Backbone interact. energy: -1.355 local terms energy: -535.894698 where: bonds (distance) C4'-P energy: -107.754 bonds (distance) P-C4' energy: -118.525 flat angles C4'-P-C4' energy: -126.833 flat angles P-C4'-P energy: -73.404 tors. eta vs tors. theta energy: -109.378 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1404.566310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.566310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.108222 (E_RNA) where: Base-Base interactions energy: -880.653 where: short stacking energy: -404.331 Base-Backbone interact. energy: -2.898 local terms energy: -535.556876 where: bonds (distance) C4'-P energy: -130.759 bonds (distance) P-C4' energy: -109.027 flat angles C4'-P-C4' energy: -117.741 flat angles P-C4'-P energy: -87.117 tors. eta vs tors. theta energy: -90.913 Dist. restrs. and SS energy: 14.542 (S_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: 303 Temperature: 1.350000 Total energy: -1226.079584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.079584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.251057 (E_RNA) where: Base-Base interactions energy: -799.626 where: short stacking energy: -339.654 Base-Backbone interact. energy: 3.821 local terms energy: -456.446518 where: bonds (distance) C4'-P energy: -105.051 bonds (distance) P-C4' energy: -102.435 flat angles C4'-P-C4' energy: -111.990 flat angles P-C4'-P energy: -67.799 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 26.171 (S_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: 304 Temperature: 0.900000 Total energy: -2428.528384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.528384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.503969 (E_RNA) where: Base-Base interactions energy: -1699.038 where: short stacking energy: -697.367 Base-Backbone interact. energy: -3.871 local terms energy: -734.595126 where: bonds (distance) C4'-P energy: -128.234 bonds (distance) P-C4' energy: -157.142 flat angles C4'-P-C4' energy: -151.364 flat angles P-C4'-P energy: -84.155 tors. eta vs tors. theta energy: -213.700 Dist. restrs. and SS energy: 8.976 (S_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: 304 Temperature: 0.950000 Total energy: -2289.324596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.324596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.044179 (E_RNA) where: Base-Base interactions energy: -1546.803 where: short stacking energy: -686.835 Base-Backbone interact. energy: -3.777 local terms energy: -743.464864 where: bonds (distance) C4'-P energy: -129.436 bonds (distance) P-C4' energy: -142.142 flat angles C4'-P-C4' energy: -156.344 flat angles P-C4'-P energy: -107.340 tors. eta vs tors. theta energy: -208.203 Dist. restrs. and SS energy: 4.720 (S_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: 304 Temperature: 1.000000 Total energy: -2094.614847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.614847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.009952 (E_RNA) where: Base-Base interactions energy: -1417.289 where: short stacking energy: -619.357 Base-Backbone interact. energy: 0.424 local terms energy: -680.145029 where: bonds (distance) C4'-P energy: -136.799 bonds (distance) P-C4' energy: -129.316 flat angles C4'-P-C4' energy: -145.997 flat angles P-C4'-P energy: -87.848 tors. eta vs tors. theta energy: -180.185 Dist. restrs. and SS energy: 2.395 (S_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: 304 Temperature: 1.050000 Total energy: -2070.722058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.722058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.035007 (E_RNA) where: Base-Base interactions energy: -1399.790 where: short stacking energy: -618.128 Base-Backbone interact. energy: -5.352 local terms energy: -675.893126 where: bonds (distance) C4'-P energy: -106.045 bonds (distance) P-C4' energy: -141.339 flat angles C4'-P-C4' energy: -148.598 flat angles P-C4'-P energy: -98.375 tors. eta vs tors. theta energy: -181.536 Dist. restrs. and SS energy: 10.313 (S_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: 304 Temperature: 1.100000 Total energy: -1945.808387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.808387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.771620 (E_RNA) where: Base-Base interactions energy: -1313.954 where: short stacking energy: -594.797 Base-Backbone interact. energy: -2.547 local terms energy: -630.271281 where: bonds (distance) C4'-P energy: -109.359 bonds (distance) P-C4' energy: -118.076 flat angles C4'-P-C4' energy: -147.373 flat angles P-C4'-P energy: -90.844 tors. eta vs tors. theta energy: -164.619 Dist. restrs. and SS energy: 0.963 (S_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: 304 Temperature: 1.150000 Total energy: -1768.090146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.090146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.756002 (E_RNA) where: Base-Base interactions energy: -1175.373 where: short stacking energy: -520.809 Base-Backbone interact. energy: 4.290 local terms energy: -599.672816 where: bonds (distance) C4'-P energy: -122.070 bonds (distance) P-C4' energy: -101.629 flat angles C4'-P-C4' energy: -126.509 flat angles P-C4'-P energy: -98.294 tors. eta vs tors. theta energy: -151.170 Dist. restrs. and SS energy: 2.666 (S_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: 304 Temperature: 1.200000 Total energy: -1690.117865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.117865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.196103 (E_RNA) where: Base-Base interactions energy: -1123.326 where: short stacking energy: -490.383 Base-Backbone interact. energy: -1.923 local terms energy: -567.946954 where: bonds (distance) C4'-P energy: -121.695 bonds (distance) P-C4' energy: -119.758 flat angles C4'-P-C4' energy: -129.643 flat angles P-C4'-P energy: -63.705 tors. eta vs tors. theta energy: -133.146 Dist. restrs. and SS energy: 3.078 (S_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: 304 Temperature: 1.250000 Total energy: -1472.819470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.819470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.722104 (E_RNA) where: Base-Base interactions energy: -932.108 where: short stacking energy: -413.736 Base-Backbone interact. energy: 2.059 local terms energy: -553.673552 where: bonds (distance) C4'-P energy: -126.025 bonds (distance) P-C4' energy: -109.109 flat angles C4'-P-C4' energy: -125.642 flat angles P-C4'-P energy: -86.148 tors. eta vs tors. theta energy: -106.749 Dist. restrs. and SS energy: 10.903 (S_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: 304 Temperature: 1.300000 Total energy: -1312.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.690365 (E_RNA) where: Base-Base interactions energy: -861.656 where: short stacking energy: -377.708 Base-Backbone interact. energy: 2.175 local terms energy: -460.209207 where: bonds (distance) C4'-P energy: -120.452 bonds (distance) P-C4' energy: -125.614 flat angles C4'-P-C4' energy: -92.976 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1321.715122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.715122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.434596 (E_RNA) where: Base-Base interactions energy: -853.217 where: short stacking energy: -377.535 Base-Backbone interact. energy: 2.465 local terms energy: -478.682783 where: bonds (distance) C4'-P energy: -94.891 bonds (distance) P-C4' energy: -109.202 flat angles C4'-P-C4' energy: -124.923 flat angles P-C4'-P energy: -64.606 tors. eta vs tors. theta energy: -85.061 Dist. restrs. and SS energy: 7.719 (S_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: 305 Temperature: 0.900000 Total energy: -2417.628576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.628576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.759421 (E_RNA) where: Base-Base interactions energy: -1660.117 where: short stacking energy: -709.817 Base-Backbone interact. energy: -1.456 local terms energy: -765.186018 where: bonds (distance) C4'-P energy: -141.802 bonds (distance) P-C4' energy: -153.152 flat angles C4'-P-C4' energy: -160.548 flat angles P-C4'-P energy: -103.294 tors. eta vs tors. theta energy: -206.390 Dist. restrs. and SS energy: 9.131 (S_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: 305 Temperature: 0.950000 Total energy: -2330.474115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.474115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.217412 (E_RNA) where: Base-Base interactions energy: -1576.768 where: short stacking energy: -696.448 Base-Backbone interact. energy: 0.797 local terms energy: -758.246496 where: bonds (distance) C4'-P energy: -145.362 bonds (distance) P-C4' energy: -148.542 flat angles C4'-P-C4' energy: -147.422 flat angles P-C4'-P energy: -96.798 tors. eta vs tors. theta energy: -220.124 Dist. restrs. and SS energy: 3.743 (S_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: 305 Temperature: 1.000000 Total energy: -2123.237333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.237333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.097576 (E_RNA) where: Base-Base interactions energy: -1420.408 where: short stacking energy: -616.177 Base-Backbone interact. energy: -5.369 local terms energy: -699.320840 where: bonds (distance) C4'-P energy: -134.621 bonds (distance) P-C4' energy: -125.282 flat angles C4'-P-C4' energy: -146.880 flat angles P-C4'-P energy: -85.586 tors. eta vs tors. theta energy: -206.951 Dist. restrs. and SS energy: 1.860 (S_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: 305 Temperature: 1.050000 Total energy: -2071.675362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.675362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.180986 (E_RNA) where: Base-Base interactions energy: -1380.724 where: short stacking energy: -605.045 Base-Backbone interact. energy: -1.623 local terms energy: -695.833745 where: bonds (distance) C4'-P energy: -135.134 bonds (distance) P-C4' energy: -130.737 flat angles C4'-P-C4' energy: -154.892 flat angles P-C4'-P energy: -96.372 tors. eta vs tors. theta energy: -178.699 Dist. restrs. and SS energy: 6.506 (S_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: 305 Temperature: 1.100000 Total energy: -1939.577270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.577270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.810649 (E_RNA) where: Base-Base interactions energy: -1295.254 where: short stacking energy: -577.562 Base-Backbone interact. energy: -4.429 local terms energy: -642.127287 where: bonds (distance) C4'-P energy: -120.080 bonds (distance) P-C4' energy: -119.592 flat angles C4'-P-C4' energy: -140.166 flat angles P-C4'-P energy: -91.313 tors. eta vs tors. theta energy: -170.977 Dist. restrs. and SS energy: 2.233 (S_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: 305 Temperature: 1.150000 Total energy: -1775.951987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.951987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.565140 (E_RNA) where: Base-Base interactions energy: -1200.321 where: short stacking energy: -543.233 Base-Backbone interact. energy: -0.027 local terms energy: -578.216858 where: bonds (distance) C4'-P energy: -117.755 bonds (distance) P-C4' energy: -119.301 flat angles C4'-P-C4' energy: -126.133 flat angles P-C4'-P energy: -67.689 tors. eta vs tors. theta energy: -147.339 Dist. restrs. and SS energy: 2.613 (S_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: 305 Temperature: 1.200000 Total energy: -1680.777111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.777111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.648153 (E_RNA) where: Base-Base interactions energy: -1107.942 where: short stacking energy: -497.525 Base-Backbone interact. energy: -0.896 local terms energy: -579.810057 where: bonds (distance) C4'-P energy: -114.004 bonds (distance) P-C4' energy: -116.655 flat angles C4'-P-C4' energy: -130.451 flat angles P-C4'-P energy: -78.199 tors. eta vs tors. theta energy: -140.502 Dist. restrs. and SS energy: 7.871 (S_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: 305 Temperature: 1.250000 Total energy: -1505.277111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.277111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.852336 (E_RNA) where: Base-Base interactions energy: -967.625 where: short stacking energy: -413.592 Base-Backbone interact. energy: -2.667 local terms energy: -538.560155 where: bonds (distance) C4'-P energy: -123.501 bonds (distance) P-C4' energy: -120.339 flat angles C4'-P-C4' energy: -118.731 flat angles P-C4'-P energy: -83.711 tors. eta vs tors. theta energy: -92.278 Dist. restrs. and SS energy: 3.575 (S_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: 305 Temperature: 1.300000 Total energy: -1342.046704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.046704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.135964 (E_RNA) where: Base-Base interactions energy: -896.157 where: short stacking energy: -375.471 Base-Backbone interact. energy: -2.743 local terms energy: -464.235920 where: bonds (distance) C4'-P energy: -109.467 bonds (distance) P-C4' energy: -116.114 flat angles C4'-P-C4' energy: -102.916 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: 21.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1330.407438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.407438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.913712 (E_RNA) where: Base-Base interactions energy: -889.527 where: short stacking energy: -378.103 Base-Backbone interact. energy: -0.079 local terms energy: -460.307584 where: bonds (distance) C4'-P energy: -91.695 bonds (distance) P-C4' energy: -130.380 flat angles C4'-P-C4' energy: -107.045 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -81.991 Dist. restrs. and SS energy: 19.506 (S_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: 306 Temperature: 0.900000 Total energy: -2434.308091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.308091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.243808 (E_RNA) where: Base-Base interactions energy: -1686.652 where: short stacking energy: -694.495 Base-Backbone interact. energy: -3.426 local terms energy: -755.166477 where: bonds (distance) C4'-P energy: -137.074 bonds (distance) P-C4' energy: -140.649 flat angles C4'-P-C4' energy: -159.352 flat angles P-C4'-P energy: -107.155 tors. eta vs tors. theta energy: -210.937 Dist. restrs. and SS energy: 10.936 (S_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: 306 Temperature: 0.950000 Total energy: -2357.533272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.533272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.846181 (E_RNA) where: Base-Base interactions energy: -1619.225 where: short stacking energy: -709.919 Base-Backbone interact. energy: -2.954 local terms energy: -738.666721 where: bonds (distance) C4'-P energy: -133.128 bonds (distance) P-C4' energy: -125.507 flat angles C4'-P-C4' energy: -154.676 flat angles P-C4'-P energy: -102.724 tors. eta vs tors. theta energy: -222.632 Dist. restrs. and SS energy: 3.313 (S_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: 306 Temperature: 1.000000 Total energy: -2096.179516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.179516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.484471 (E_RNA) where: Base-Base interactions energy: -1416.722 where: short stacking energy: -601.946 Base-Backbone interact. energy: -6.863 local terms energy: -673.899886 where: bonds (distance) C4'-P energy: -112.628 bonds (distance) P-C4' energy: -131.087 flat angles C4'-P-C4' energy: -155.675 flat angles P-C4'-P energy: -92.286 tors. eta vs tors. theta energy: -182.224 Dist. restrs. and SS energy: 1.305 (S_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: 306 Temperature: 1.050000 Total energy: -2086.643809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.643809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.031896 (E_RNA) where: Base-Base interactions energy: -1421.033 where: short stacking energy: -634.556 Base-Backbone interact. energy: -1.874 local terms energy: -668.125584 where: bonds (distance) C4'-P energy: -105.619 bonds (distance) P-C4' energy: -125.040 flat angles C4'-P-C4' energy: -147.516 flat angles P-C4'-P energy: -103.306 tors. eta vs tors. theta energy: -186.644 Dist. restrs. and SS energy: 4.388 (S_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: 306 Temperature: 1.100000 Total energy: -1852.132674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.494120 (E_RNA) where: Base-Base interactions energy: -1203.429 where: short stacking energy: -533.414 Base-Backbone interact. energy: -0.238 local terms energy: -651.827180 where: bonds (distance) C4'-P energy: -135.917 bonds (distance) P-C4' energy: -139.537 flat angles C4'-P-C4' energy: -133.069 flat angles P-C4'-P energy: -86.709 tors. eta vs tors. theta energy: -156.594 Dist. restrs. and SS energy: 3.361 (S_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: 306 Temperature: 1.150000 Total energy: -1833.555139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.555139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.089385 (E_RNA) where: Base-Base interactions energy: -1263.892 where: short stacking energy: -523.882 Base-Backbone interact. energy: 0.955 local terms energy: -573.152324 where: bonds (distance) C4'-P energy: -119.452 bonds (distance) P-C4' energy: -104.011 flat angles C4'-P-C4' energy: -132.569 flat angles P-C4'-P energy: -67.263 tors. eta vs tors. theta energy: -149.857 Dist. restrs. and SS energy: 2.534 (S_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: 306 Temperature: 1.200000 Total energy: -1665.022101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.022101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.644088 (E_RNA) where: Base-Base interactions energy: -1086.990 where: short stacking energy: -459.928 Base-Backbone interact. energy: -3.860 local terms energy: -580.794812 where: bonds (distance) C4'-P energy: -112.463 bonds (distance) P-C4' energy: -124.740 flat angles C4'-P-C4' energy: -127.643 flat angles P-C4'-P energy: -84.502 tors. eta vs tors. theta energy: -131.446 Dist. restrs. and SS energy: 6.622 (S_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: 306 Temperature: 1.250000 Total energy: -1496.863099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.863099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.863012 (E_RNA) where: Base-Base interactions energy: -964.279 where: short stacking energy: -413.056 Base-Backbone interact. energy: -1.837 local terms energy: -533.747321 where: bonds (distance) C4'-P energy: -104.126 bonds (distance) P-C4' energy: -127.318 flat angles C4'-P-C4' energy: -122.339 flat angles P-C4'-P energy: -78.684 tors. eta vs tors. theta energy: -101.280 Dist. restrs. and SS energy: 3.000 (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: 306 Temperature: 1.300000 Total energy: -1326.360222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.360222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.660786 (E_RNA) where: Base-Base interactions energy: -831.299 where: short stacking energy: -365.826 Base-Backbone interact. energy: -2.947 local terms energy: -501.414126 where: bonds (distance) C4'-P energy: -118.093 bonds (distance) P-C4' energy: -122.494 flat angles C4'-P-C4' energy: -104.479 flat angles P-C4'-P energy: -76.435 tors. eta vs tors. theta energy: -79.914 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1249.212569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.212569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.746955 (E_RNA) where: Base-Base interactions energy: -820.348 where: short stacking energy: -363.182 Base-Backbone interact. energy: 2.821 local terms energy: -445.220282 where: bonds (distance) C4'-P energy: -98.470 bonds (distance) P-C4' energy: -111.523 flat angles C4'-P-C4' energy: -93.891 flat angles P-C4'-P energy: -65.422 tors. eta vs tors. theta energy: -75.914 Dist. restrs. and SS energy: 13.534 (S_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: 307 Temperature: 0.900000 Total energy: -2446.101883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.101883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.839701 (E_RNA) where: Base-Base interactions energy: -1676.876 where: short stacking energy: -698.100 Base-Backbone interact. energy: -3.345 local terms energy: -773.618871 where: bonds (distance) C4'-P energy: -141.572 bonds (distance) P-C4' energy: -151.801 flat angles C4'-P-C4' energy: -164.610 flat angles P-C4'-P energy: -102.717 tors. eta vs tors. theta energy: -212.918 Dist. restrs. and SS energy: 7.738 (S_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: 307 Temperature: 0.950000 Total energy: -2341.528594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.528594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.776091 (E_RNA) where: Base-Base interactions energy: -1587.279 where: short stacking energy: -695.746 Base-Backbone interact. energy: -3.843 local terms energy: -753.654153 where: bonds (distance) C4'-P energy: -135.710 bonds (distance) P-C4' energy: -132.741 flat angles C4'-P-C4' energy: -165.051 flat angles P-C4'-P energy: -99.517 tors. eta vs tors. theta energy: -220.636 Dist. restrs. and SS energy: 3.247 (S_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: 307 Temperature: 1.000000 Total energy: -2083.436003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.436003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.881752 (E_RNA) where: Base-Base interactions energy: -1383.948 where: short stacking energy: -613.517 Base-Backbone interact. energy: -4.212 local terms energy: -696.721826 where: bonds (distance) C4'-P energy: -142.475 bonds (distance) P-C4' energy: -126.339 flat angles C4'-P-C4' energy: -149.374 flat angles P-C4'-P energy: -96.576 tors. eta vs tors. theta energy: -181.956 Dist. restrs. and SS energy: 1.446 (S_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: 307 Temperature: 1.050000 Total energy: -2062.295176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.295176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.109691 (E_RNA) where: Base-Base interactions energy: -1380.726 where: short stacking energy: -610.678 Base-Backbone interact. energy: 0.818 local terms energy: -688.201688 where: bonds (distance) C4'-P energy: -119.621 bonds (distance) P-C4' energy: -135.722 flat angles C4'-P-C4' energy: -149.672 flat angles P-C4'-P energy: -100.879 tors. eta vs tors. theta energy: -182.307 Dist. restrs. and SS energy: 5.815 (S_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: 307 Temperature: 1.100000 Total energy: -1874.855586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.855586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.802815 (E_RNA) where: Base-Base interactions energy: -1227.268 where: short stacking energy: -569.985 Base-Backbone interact. energy: 1.825 local terms energy: -651.359800 where: bonds (distance) C4'-P energy: -143.564 bonds (distance) P-C4' energy: -114.606 flat angles C4'-P-C4' energy: -139.597 flat angles P-C4'-P energy: -92.686 tors. eta vs tors. theta energy: -160.907 Dist. restrs. and SS energy: 1.947 (S_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: 307 Temperature: 1.150000 Total energy: -1812.254984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.254984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.212841 (E_RNA) where: Base-Base interactions energy: -1212.692 where: short stacking energy: -492.998 Base-Backbone interact. energy: -2.781 local terms energy: -598.740572 where: bonds (distance) C4'-P energy: -114.178 bonds (distance) P-C4' energy: -108.767 flat angles C4'-P-C4' energy: -145.785 flat angles P-C4'-P energy: -84.448 tors. eta vs tors. theta energy: -145.563 Dist. restrs. and SS energy: 1.958 (S_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: 307 Temperature: 1.200000 Total energy: -1659.651378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.651378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.228821 (E_RNA) where: Base-Base interactions energy: -1093.705 where: short stacking energy: -457.640 Base-Backbone interact. energy: 0.585 local terms energy: -570.108889 where: bonds (distance) C4'-P energy: -116.133 bonds (distance) P-C4' energy: -110.892 flat angles C4'-P-C4' energy: -128.493 flat angles P-C4'-P energy: -82.148 tors. eta vs tors. theta energy: -132.442 Dist. restrs. and SS energy: 3.577 (S_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: 307 Temperature: 1.250000 Total energy: -1475.296071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.296071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.295134 (E_RNA) where: Base-Base interactions energy: -967.372 where: short stacking energy: -407.713 Base-Backbone interact. energy: -1.874 local terms energy: -509.049472 where: bonds (distance) C4'-P energy: -109.764 bonds (distance) P-C4' energy: -105.121 flat angles C4'-P-C4' energy: -109.974 flat angles P-C4'-P energy: -87.269 tors. eta vs tors. theta energy: -96.921 Dist. restrs. and SS energy: 2.999 (S_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: 307 Temperature: 1.300000 Total energy: -1302.474115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.474115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.996327 (E_RNA) where: Base-Base interactions energy: -874.382 where: short stacking energy: -385.880 Base-Backbone interact. energy: -1.658 local terms energy: -440.956167 where: bonds (distance) C4'-P energy: -107.116 bonds (distance) P-C4' energy: -85.622 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -67.713 tors. eta vs tors. theta energy: -83.969 Dist. restrs. and SS energy: 14.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1277.519444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.519444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.982541 (E_RNA) where: Base-Base interactions energy: -832.216 where: short stacking energy: -362.124 Base-Backbone interact. energy: 3.554 local terms energy: -458.320267 where: bonds (distance) C4'-P energy: -109.778 bonds (distance) P-C4' energy: -90.103 flat angles C4'-P-C4' energy: -115.086 flat angles P-C4'-P energy: -63.809 tors. eta vs tors. theta energy: -79.544 Dist. restrs. and SS energy: 9.463 (S_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: -2438.122243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.122243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.608251 (E_RNA) where: Base-Base interactions energy: -1707.940 where: short stacking energy: -712.714 Base-Backbone interact. energy: -3.382 local terms energy: -737.286667 where: bonds (distance) C4'-P energy: -122.417 bonds (distance) P-C4' energy: -145.459 flat angles C4'-P-C4' energy: -154.448 flat angles P-C4'-P energy: -97.707 tors. eta vs tors. theta energy: -217.255 Dist. restrs. and SS energy: 10.486 (S_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: 308 Temperature: 0.950000 Total energy: -2335.959015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.959015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.593028 (E_RNA) where: Base-Base interactions energy: -1578.285 where: short stacking energy: -694.766 Base-Backbone interact. energy: -0.669 local terms energy: -760.639420 where: bonds (distance) C4'-P energy: -134.289 bonds (distance) P-C4' energy: -136.709 flat angles C4'-P-C4' energy: -155.285 flat angles P-C4'-P energy: -103.682 tors. eta vs tors. theta energy: -230.674 Dist. restrs. and SS energy: 3.634 (S_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: 308 Temperature: 1.000000 Total energy: -2098.095711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.095711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.309512 (E_RNA) where: Base-Base interactions energy: -1401.836 where: short stacking energy: -607.591 Base-Backbone interact. energy: -0.288 local terms energy: -698.185783 where: bonds (distance) C4'-P energy: -127.707 bonds (distance) P-C4' energy: -149.109 flat angles C4'-P-C4' energy: -133.296 flat angles P-C4'-P energy: -107.428 tors. eta vs tors. theta energy: -180.646 Dist. restrs. and SS energy: 2.214 (S_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: 308 Temperature: 1.050000 Total energy: -2084.816350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.816350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.653131 (E_RNA) where: Base-Base interactions energy: -1390.264 where: short stacking energy: -605.748 Base-Backbone interact. energy: -2.996 local terms energy: -698.392808 where: bonds (distance) C4'-P energy: -124.662 bonds (distance) P-C4' energy: -137.056 flat angles C4'-P-C4' energy: -148.266 flat angles P-C4'-P energy: -104.492 tors. eta vs tors. theta energy: -183.916 Dist. restrs. and SS energy: 6.837 (S_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: 308 Temperature: 1.100000 Total energy: -1901.318278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.318278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.310164 (E_RNA) where: Base-Base interactions energy: -1280.115 where: short stacking energy: -533.078 Base-Backbone interact. energy: -4.444 local terms energy: -619.751027 where: bonds (distance) C4'-P energy: -133.743 bonds (distance) P-C4' energy: -143.307 flat angles C4'-P-C4' energy: -126.773 flat angles P-C4'-P energy: -72.237 tors. eta vs tors. theta energy: -143.690 Dist. restrs. and SS energy: 2.992 (S_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: 308 Temperature: 1.150000 Total energy: -1745.847952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.847952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.094767 (E_RNA) where: Base-Base interactions energy: -1163.740 where: short stacking energy: -511.317 Base-Backbone interact. energy: -1.422 local terms energy: -582.933133 where: bonds (distance) C4'-P energy: -128.658 bonds (distance) P-C4' energy: -121.564 flat angles C4'-P-C4' energy: -125.751 flat angles P-C4'-P energy: -76.656 tors. eta vs tors. theta energy: -130.304 Dist. restrs. and SS energy: 2.247 (S_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: 308 Temperature: 1.200000 Total energy: -1683.217269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.217269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.693669 (E_RNA) where: Base-Base interactions energy: -1135.402 where: short stacking energy: -477.222 Base-Backbone interact. energy: -2.227 local terms energy: -552.064348 where: bonds (distance) C4'-P energy: -117.059 bonds (distance) P-C4' energy: -116.324 flat angles C4'-P-C4' energy: -112.782 flat angles P-C4'-P energy: -75.776 tors. eta vs tors. theta energy: -130.124 Dist. restrs. and SS energy: 6.476 (S_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: 308 Temperature: 1.250000 Total energy: -1466.145394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.145394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.455552 (E_RNA) where: Base-Base interactions energy: -944.006 where: short stacking energy: -387.838 Base-Backbone interact. energy: 3.352 local terms energy: -528.801556 where: bonds (distance) C4'-P energy: -118.536 bonds (distance) P-C4' energy: -126.357 flat angles C4'-P-C4' energy: -121.502 flat angles P-C4'-P energy: -73.232 tors. eta vs tors. theta energy: -89.174 Dist. restrs. and SS energy: 3.310 (S_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: 308 Temperature: 1.300000 Total energy: -1305.350007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.350007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.581137 (E_RNA) where: Base-Base interactions energy: -841.517 where: short stacking energy: -368.275 Base-Backbone interact. energy: -4.009 local terms energy: -472.055539 where: bonds (distance) C4'-P energy: -123.461 bonds (distance) P-C4' energy: -116.253 flat angles C4'-P-C4' energy: -87.576 flat angles P-C4'-P energy: -63.983 tors. eta vs tors. theta energy: -80.783 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1255.607993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.607993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.487778 (E_RNA) where: Base-Base interactions energy: -829.952 where: short stacking energy: -352.305 Base-Backbone interact. energy: 1.101 local terms energy: -439.636746 where: bonds (distance) C4'-P energy: -94.371 bonds (distance) P-C4' energy: -110.501 flat angles C4'-P-C4' energy: -122.964 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 12.880 (S_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: -2462.222021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.222021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.367644 (E_RNA) where: Base-Base interactions energy: -1686.761 where: short stacking energy: -719.547 Base-Backbone interact. energy: -6.615 local terms energy: -777.992257 where: bonds (distance) C4'-P energy: -138.938 bonds (distance) P-C4' energy: -143.249 flat angles C4'-P-C4' energy: -156.457 flat angles P-C4'-P energy: -115.745 tors. eta vs tors. theta energy: -223.604 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2294.071591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.071591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.778510 (E_RNA) where: Base-Base interactions energy: -1554.917 where: short stacking energy: -705.395 Base-Backbone interact. energy: -7.011 local terms energy: -735.851408 where: bonds (distance) C4'-P energy: -131.228 bonds (distance) P-C4' energy: -125.059 flat angles C4'-P-C4' energy: -154.267 flat angles P-C4'-P energy: -103.797 tors. eta vs tors. theta energy: -221.501 Dist. restrs. and SS energy: 3.707 (S_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: 309 Temperature: 1.000000 Total energy: -2120.569748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.569748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.178479 (E_RNA) where: Base-Base interactions energy: -1414.319 where: short stacking energy: -643.242 Base-Backbone interact. energy: 3.294 local terms energy: -712.153644 where: bonds (distance) C4'-P energy: -133.375 bonds (distance) P-C4' energy: -129.269 flat angles C4'-P-C4' energy: -149.808 flat angles P-C4'-P energy: -96.342 tors. eta vs tors. theta energy: -203.359 Dist. restrs. and SS energy: 2.609 (S_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: 309 Temperature: 1.050000 Total energy: -2063.621098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.621098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.228446 (E_RNA) where: Base-Base interactions energy: -1396.236 where: short stacking energy: -586.092 Base-Backbone interact. energy: -2.122 local terms energy: -673.870983 where: bonds (distance) C4'-P energy: -125.048 bonds (distance) P-C4' energy: -135.821 flat angles C4'-P-C4' energy: -150.869 flat angles P-C4'-P energy: -94.689 tors. eta vs tors. theta energy: -167.443 Dist. restrs. and SS energy: 8.607 (S_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: 309 Temperature: 1.100000 Total energy: -1872.575524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.575524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.059948 (E_RNA) where: Base-Base interactions energy: -1265.200 where: short stacking energy: -544.094 Base-Backbone interact. energy: 2.326 local terms energy: -611.185609 where: bonds (distance) C4'-P energy: -115.204 bonds (distance) P-C4' energy: -136.731 flat angles C4'-P-C4' energy: -143.422 flat angles P-C4'-P energy: -67.500 tors. eta vs tors. theta energy: -148.329 Dist. restrs. and SS energy: 1.484 (S_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: 309 Temperature: 1.150000 Total energy: -1788.857361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.857361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.347529 (E_RNA) where: Base-Base interactions energy: -1196.933 where: short stacking energy: -532.771 Base-Backbone interact. energy: -2.377 local terms energy: -595.038036 where: bonds (distance) C4'-P energy: -125.989 bonds (distance) P-C4' energy: -106.551 flat angles C4'-P-C4' energy: -125.906 flat angles P-C4'-P energy: -86.004 tors. eta vs tors. theta energy: -150.588 Dist. restrs. and SS energy: 5.490 (S_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: 309 Temperature: 1.200000 Total energy: -1678.563506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.563506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.233010 (E_RNA) where: Base-Base interactions energy: -1095.835 where: short stacking energy: -463.002 Base-Backbone interact. energy: 1.179 local terms energy: -586.576828 where: bonds (distance) C4'-P energy: -120.154 bonds (distance) P-C4' energy: -128.702 flat angles C4'-P-C4' energy: -134.139 flat angles P-C4'-P energy: -85.483 tors. eta vs tors. theta energy: -118.099 Dist. restrs. and SS energy: 2.670 (S_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: 309 Temperature: 1.250000 Total energy: -1448.130689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.130689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.028633 (E_RNA) where: Base-Base interactions energy: -922.495 where: short stacking energy: -418.159 Base-Backbone interact. energy: -0.542 local terms energy: -528.991007 where: bonds (distance) C4'-P energy: -106.701 bonds (distance) P-C4' energy: -135.149 flat angles C4'-P-C4' energy: -125.418 flat angles P-C4'-P energy: -70.861 tors. eta vs tors. theta energy: -90.862 Dist. restrs. and SS energy: 3.898 (S_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: 309 Temperature: 1.300000 Total energy: -1321.388231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.388231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.563011 (E_RNA) where: Base-Base interactions energy: -841.099 where: short stacking energy: -351.458 Base-Backbone interact. energy: 1.551 local terms energy: -488.015454 where: bonds (distance) C4'-P energy: -113.710 bonds (distance) P-C4' energy: -123.633 flat angles C4'-P-C4' energy: -113.452 flat angles P-C4'-P energy: -53.007 tors. eta vs tors. theta energy: -84.214 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1230.658843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.658843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.324139 (E_RNA) where: Base-Base interactions energy: -817.155 where: short stacking energy: -328.886 Base-Backbone interact. energy: -6.197 local terms energy: -415.972083 where: bonds (distance) C4'-P energy: -118.695 bonds (distance) P-C4' energy: -101.982 flat angles C4'-P-C4' energy: -99.896 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 8.665 (S_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: -2437.655304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.655304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.579225 (E_RNA) where: Base-Base interactions energy: -1696.029 where: short stacking energy: -712.216 Base-Backbone interact. energy: -2.067 local terms energy: -750.482645 where: bonds (distance) C4'-P energy: -135.374 bonds (distance) P-C4' energy: -138.638 flat angles C4'-P-C4' energy: -158.733 flat angles P-C4'-P energy: -104.010 tors. eta vs tors. theta energy: -213.728 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2309.468699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.468699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.398660 (E_RNA) where: Base-Base interactions energy: -1569.230 where: short stacking energy: -650.310 Base-Backbone interact. energy: -3.015 local terms energy: -741.153740 where: bonds (distance) C4'-P energy: -141.906 bonds (distance) P-C4' energy: -139.970 flat angles C4'-P-C4' energy: -155.504 flat angles P-C4'-P energy: -98.976 tors. eta vs tors. theta energy: -204.798 Dist. restrs. and SS energy: 3.930 (S_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: 310 Temperature: 1.000000 Total energy: -2097.345152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.345152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.004323 (E_RNA) where: Base-Base interactions energy: -1443.380 where: short stacking energy: -591.994 Base-Backbone interact. energy: -1.459 local terms energy: -658.166094 where: bonds (distance) C4'-P energy: -112.173 bonds (distance) P-C4' energy: -129.622 flat angles C4'-P-C4' energy: -157.480 flat angles P-C4'-P energy: -88.664 tors. eta vs tors. theta energy: -170.228 Dist. restrs. and SS energy: 5.659 (S_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: 310 Temperature: 1.050000 Total energy: -2049.411684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.411684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.299484 (E_RNA) where: Base-Base interactions energy: -1360.824 where: short stacking energy: -581.504 Base-Backbone interact. energy: -2.533 local terms energy: -689.942208 where: bonds (distance) C4'-P energy: -122.565 bonds (distance) P-C4' energy: -136.342 flat angles C4'-P-C4' energy: -138.441 flat angles P-C4'-P energy: -112.522 tors. eta vs tors. theta energy: -180.074 Dist. restrs. and SS energy: 3.888 (S_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: 310 Temperature: 1.100000 Total energy: -2006.602962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.602962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.534694 (E_RNA) where: Base-Base interactions energy: -1352.810 where: short stacking energy: -592.573 Base-Backbone interact. energy: -4.608 local terms energy: -651.115999 where: bonds (distance) C4'-P energy: -131.015 bonds (distance) P-C4' energy: -118.585 flat angles C4'-P-C4' energy: -128.183 flat angles P-C4'-P energy: -98.346 tors. eta vs tors. theta energy: -174.988 Dist. restrs. and SS energy: 1.932 (S_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: 310 Temperature: 1.150000 Total energy: -1837.564540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.564540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.793292 (E_RNA) where: Base-Base interactions energy: -1203.333 where: short stacking energy: -532.891 Base-Backbone interact. energy: -2.627 local terms energy: -639.832948 where: bonds (distance) C4'-P energy: -128.503 bonds (distance) P-C4' energy: -132.749 flat angles C4'-P-C4' energy: -138.253 flat angles P-C4'-P energy: -92.302 tors. eta vs tors. theta energy: -148.025 Dist. restrs. and SS energy: 8.229 (S_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: 310 Temperature: 1.200000 Total energy: -1675.051959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.051959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.775146 (E_RNA) where: Base-Base interactions energy: -1118.083 where: short stacking energy: -465.009 Base-Backbone interact. energy: -0.746 local terms energy: -558.945554 where: bonds (distance) C4'-P energy: -113.404 bonds (distance) P-C4' energy: -122.357 flat angles C4'-P-C4' energy: -135.581 flat angles P-C4'-P energy: -71.577 tors. eta vs tors. theta energy: -116.027 Dist. restrs. and SS energy: 2.723 (S_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: 310 Temperature: 1.250000 Total energy: -1475.509095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.509095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.749461 (E_RNA) where: Base-Base interactions energy: -941.005 where: short stacking energy: -428.464 Base-Backbone interact. energy: 1.164 local terms energy: -540.908875 where: bonds (distance) C4'-P energy: -108.505 bonds (distance) P-C4' energy: -120.723 flat angles C4'-P-C4' energy: -130.889 flat angles P-C4'-P energy: -78.105 tors. eta vs tors. theta energy: -102.687 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1271.179257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.179257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.611249 (E_RNA) where: Base-Base interactions energy: -829.301 where: short stacking energy: -351.298 Base-Backbone interact. energy: -0.442 local terms energy: -455.868923 where: bonds (distance) C4'-P energy: -98.752 bonds (distance) P-C4' energy: -109.116 flat angles C4'-P-C4' energy: -108.856 flat angles P-C4'-P energy: -65.348 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: 14.432 (S_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: 310 Temperature: 1.350000 Total energy: -1213.950576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.950576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.126754 (E_RNA) where: Base-Base interactions energy: -781.268 where: short stacking energy: -333.511 Base-Backbone interact. energy: -0.720 local terms energy: -446.139584 where: bonds (distance) C4'-P energy: -104.168 bonds (distance) P-C4' energy: -106.829 flat angles C4'-P-C4' energy: -103.605 flat angles P-C4'-P energy: -66.103 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 14.176 (S_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: -2434.091218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.091218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.490028 (E_RNA) where: Base-Base interactions energy: -1682.705 where: short stacking energy: -697.580 Base-Backbone interact. energy: -4.677 local terms energy: -755.107632 where: bonds (distance) C4'-P energy: -133.898 bonds (distance) P-C4' energy: -140.284 flat angles C4'-P-C4' energy: -162.080 flat angles P-C4'-P energy: -106.984 tors. eta vs tors. theta energy: -211.861 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2305.812249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.812249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.068714 (E_RNA) where: Base-Base interactions energy: -1555.149 where: short stacking energy: -660.012 Base-Backbone interact. energy: -4.224 local terms energy: -749.695063 where: bonds (distance) C4'-P energy: -144.201 bonds (distance) P-C4' energy: -145.981 flat angles C4'-P-C4' energy: -161.110 flat angles P-C4'-P energy: -93.502 tors. eta vs tors. theta energy: -204.902 Dist. restrs. and SS energy: 3.256 (S_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: 311 Temperature: 1.000000 Total energy: -2101.695403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.695403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.452756 (E_RNA) where: Base-Base interactions energy: -1423.027 where: short stacking energy: -603.939 Base-Backbone interact. energy: 1.319 local terms energy: -686.744424 where: bonds (distance) C4'-P energy: -129.558 bonds (distance) P-C4' energy: -153.096 flat angles C4'-P-C4' energy: -145.367 flat angles P-C4'-P energy: -85.284 tors. eta vs tors. theta energy: -173.440 Dist. restrs. and SS energy: 6.757 (S_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: 311 Temperature: 1.050000 Total energy: -2041.776882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.776882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.957381 (E_RNA) where: Base-Base interactions energy: -1363.525 where: short stacking energy: -578.786 Base-Backbone interact. energy: -0.783 local terms energy: -680.648792 where: bonds (distance) C4'-P energy: -122.703 bonds (distance) P-C4' energy: -126.666 flat angles C4'-P-C4' energy: -153.859 flat angles P-C4'-P energy: -103.495 tors. eta vs tors. theta energy: -173.927 Dist. restrs. and SS energy: 3.180 (S_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: 311 Temperature: 1.100000 Total energy: -1989.705427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.705427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.987429 (E_RNA) where: Base-Base interactions energy: -1353.986 where: short stacking energy: -624.044 Base-Backbone interact. energy: -2.189 local terms energy: -636.811746 where: bonds (distance) C4'-P energy: -108.348 bonds (distance) P-C4' energy: -129.140 flat angles C4'-P-C4' energy: -145.581 flat angles P-C4'-P energy: -76.338 tors. eta vs tors. theta energy: -177.405 Dist. restrs. and SS energy: 3.282 (S_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: 311 Temperature: 1.150000 Total energy: -1754.461514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.461514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.896549 (E_RNA) where: Base-Base interactions energy: -1167.307 where: short stacking energy: -499.465 Base-Backbone interact. energy: 0.669 local terms energy: -595.259303 where: bonds (distance) C4'-P energy: -115.325 bonds (distance) P-C4' energy: -126.060 flat angles C4'-P-C4' energy: -124.902 flat angles P-C4'-P energy: -89.451 tors. eta vs tors. theta energy: -139.522 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1583.886570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.886570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.987029 (E_RNA) where: Base-Base interactions energy: -1021.317 where: short stacking energy: -452.319 Base-Backbone interact. energy: 4.905 local terms energy: -572.574681 where: bonds (distance) C4'-P energy: -119.444 bonds (distance) P-C4' energy: -121.245 flat angles C4'-P-C4' energy: -126.517 flat angles P-C4'-P energy: -76.569 tors. eta vs tors. theta energy: -128.799 Dist. restrs. and SS energy: 5.100 (S_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: 311 Temperature: 1.250000 Total energy: -1496.579503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.579503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.139259 (E_RNA) where: Base-Base interactions energy: -979.040 where: short stacking energy: -396.106 Base-Backbone interact. energy: 4.589 local terms energy: -529.688660 where: bonds (distance) C4'-P energy: -119.297 bonds (distance) P-C4' energy: -117.717 flat angles C4'-P-C4' energy: -111.685 flat angles P-C4'-P energy: -80.742 tors. eta vs tors. theta energy: -100.247 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1290.412446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.412446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.751279 (E_RNA) where: Base-Base interactions energy: -821.286 where: short stacking energy: -352.523 Base-Backbone interact. energy: 1.462 local terms energy: -487.927220 where: bonds (distance) C4'-P energy: -84.092 bonds (distance) P-C4' energy: -114.650 flat angles C4'-P-C4' energy: -131.485 flat angles P-C4'-P energy: -73.428 tors. eta vs tors. theta energy: -84.273 Dist. restrs. and SS energy: 17.339 (S_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: 311 Temperature: 1.350000 Total energy: -1201.414192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.414192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.526785 (E_RNA) where: Base-Base interactions energy: -747.975 where: short stacking energy: -338.971 Base-Backbone interact. energy: -2.203 local terms energy: -473.348989 where: bonds (distance) C4'-P energy: -122.062 bonds (distance) P-C4' energy: -105.536 flat angles C4'-P-C4' energy: -115.244 flat angles P-C4'-P energy: -68.727 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 22.113 (S_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: -2439.741770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.741770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.225803 (E_RNA) where: Base-Base interactions energy: -1700.442 where: short stacking energy: -690.343 Base-Backbone interact. energy: -4.513 local terms energy: -742.270578 where: bonds (distance) C4'-P energy: -129.223 bonds (distance) P-C4' energy: -134.986 flat angles C4'-P-C4' energy: -159.090 flat angles P-C4'-P energy: -105.809 tors. eta vs tors. theta energy: -213.161 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2281.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.376221 (E_RNA) where: Base-Base interactions energy: -1530.527 where: short stacking energy: -671.233 Base-Backbone interact. energy: 0.053 local terms energy: -753.902197 where: bonds (distance) C4'-P energy: -121.771 bonds (distance) P-C4' energy: -144.012 flat angles C4'-P-C4' energy: -166.743 flat angles P-C4'-P energy: -108.255 tors. eta vs tors. theta energy: -213.120 Dist. restrs. and SS energy: 3.322 (S_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: 312 Temperature: 1.000000 Total energy: -2114.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.657130 (E_RNA) where: Base-Base interactions energy: -1446.685 where: short stacking energy: -607.407 Base-Backbone interact. energy: -3.129 local terms energy: -671.843219 where: bonds (distance) C4'-P energy: -128.176 bonds (distance) P-C4' energy: -140.623 flat angles C4'-P-C4' energy: -144.126 flat angles P-C4'-P energy: -80.310 tors. eta vs tors. theta energy: -178.608 Dist. restrs. and SS energy: 7.331 (S_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: 312 Temperature: 1.050000 Total energy: -2014.660305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.660305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.355391 (E_RNA) where: Base-Base interactions energy: -1353.997 where: short stacking energy: -582.830 Base-Backbone interact. energy: -3.721 local terms energy: -661.637124 where: bonds (distance) C4'-P energy: -139.965 bonds (distance) P-C4' energy: -128.994 flat angles C4'-P-C4' energy: -142.941 flat angles P-C4'-P energy: -82.096 tors. eta vs tors. theta energy: -167.641 Dist. restrs. and SS energy: 4.695 (S_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: 312 Temperature: 1.100000 Total energy: -1789.005283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.005283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.034964 (E_RNA) where: Base-Base interactions energy: -1202.787 where: short stacking energy: -496.537 Base-Backbone interact. energy: 1.408 local terms energy: -594.655036 where: bonds (distance) C4'-P energy: -120.521 bonds (distance) P-C4' energy: -126.959 flat angles C4'-P-C4' energy: -125.314 flat angles P-C4'-P energy: -86.849 tors. eta vs tors. theta energy: -135.012 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1872.921163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.921163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.351602 (E_RNA) where: Base-Base interactions energy: -1242.935 where: short stacking energy: -543.880 Base-Backbone interact. energy: -2.523 local terms energy: -629.893042 where: bonds (distance) C4'-P energy: -122.354 bonds (distance) P-C4' energy: -119.113 flat angles C4'-P-C4' energy: -143.717 flat angles P-C4'-P energy: -81.995 tors. eta vs tors. theta energy: -162.715 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1633.629757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.629757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.006908 (E_RNA) where: Base-Base interactions energy: -1058.833 where: short stacking energy: -468.554 Base-Backbone interact. energy: -3.141 local terms energy: -575.032875 where: bonds (distance) C4'-P energy: -109.773 bonds (distance) P-C4' energy: -117.520 flat angles C4'-P-C4' energy: -140.643 flat angles P-C4'-P energy: -78.404 tors. eta vs tors. theta energy: -128.693 Dist. restrs. and SS energy: 3.377 (S_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: 312 Temperature: 1.250000 Total energy: -1485.766183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.766183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.432942 (E_RNA) where: Base-Base interactions energy: -967.803 where: short stacking energy: -417.740 Base-Backbone interact. energy: 3.124 local terms energy: -524.753136 where: bonds (distance) C4'-P energy: -119.726 bonds (distance) P-C4' energy: -116.060 flat angles C4'-P-C4' energy: -116.809 flat angles P-C4'-P energy: -73.491 tors. eta vs tors. theta energy: -98.667 Dist. restrs. and SS energy: 3.667 (S_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: 312 Temperature: 1.300000 Total energy: -1274.576409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.576409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.941703 (E_RNA) where: Base-Base interactions energy: -837.329 where: short stacking energy: -370.952 Base-Backbone interact. energy: -0.959 local terms energy: -450.653467 where: bonds (distance) C4'-P energy: -92.193 bonds (distance) P-C4' energy: -123.910 flat angles C4'-P-C4' energy: -114.735 flat angles P-C4'-P energy: -55.585 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 14.365 (S_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: 312 Temperature: 1.350000 Total energy: -1280.233346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.233346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.695418 (E_RNA) where: Base-Base interactions energy: -798.542 where: short stacking energy: -336.680 Base-Backbone interact. energy: 1.687 local terms energy: -494.841281 where: bonds (distance) C4'-P energy: -104.854 bonds (distance) P-C4' energy: -114.558 flat angles C4'-P-C4' energy: -128.631 flat angles P-C4'-P energy: -58.119 tors. eta vs tors. theta energy: -88.679 Dist. restrs. and SS energy: 11.462 (S_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: -2472.759308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.759308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.802759 (E_RNA) where: Base-Base interactions energy: -1717.586 where: short stacking energy: -715.466 Base-Backbone interact. energy: -4.205 local terms energy: -759.011592 where: bonds (distance) C4'-P energy: -136.487 bonds (distance) P-C4' energy: -145.971 flat angles C4'-P-C4' energy: -152.548 flat angles P-C4'-P energy: -105.167 tors. eta vs tors. theta energy: -218.838 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2323.735730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.735730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.151116 (E_RNA) where: Base-Base interactions energy: -1574.937 where: short stacking energy: -711.511 Base-Backbone interact. energy: -1.750 local terms energy: -749.463396 where: bonds (distance) C4'-P energy: -133.386 bonds (distance) P-C4' energy: -132.274 flat angles C4'-P-C4' energy: -168.280 flat angles P-C4'-P energy: -105.561 tors. eta vs tors. theta energy: -209.963 Dist. restrs. and SS energy: 2.415 (S_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: 313 Temperature: 1.000000 Total energy: -2131.993003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.993003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.428313 (E_RNA) where: Base-Base interactions energy: -1449.476 where: short stacking energy: -583.020 Base-Backbone interact. energy: -2.368 local terms energy: -687.583769 where: bonds (distance) C4'-P energy: -128.954 bonds (distance) P-C4' energy: -109.981 flat angles C4'-P-C4' energy: -160.260 flat angles P-C4'-P energy: -104.895 tors. eta vs tors. theta energy: -183.493 Dist. restrs. and SS energy: 7.435 (S_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: 313 Temperature: 1.050000 Total energy: -2052.221202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.221202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.631192 (E_RNA) where: Base-Base interactions energy: -1383.192 where: short stacking energy: -580.149 Base-Backbone interact. energy: -3.143 local terms energy: -669.296410 where: bonds (distance) C4'-P energy: -139.341 bonds (distance) P-C4' energy: -130.362 flat angles C4'-P-C4' energy: -152.576 flat angles P-C4'-P energy: -80.895 tors. eta vs tors. theta energy: -166.123 Dist. restrs. and SS energy: 3.410 (S_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: 313 Temperature: 1.100000 Total energy: -1895.865320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.865320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.768625 (E_RNA) where: Base-Base interactions energy: -1288.981 where: short stacking energy: -569.546 Base-Backbone interact. energy: -0.742 local terms energy: -607.045150 where: bonds (distance) C4'-P energy: -101.616 bonds (distance) P-C4' energy: -106.604 flat angles C4'-P-C4' energy: -147.010 flat angles P-C4'-P energy: -89.045 tors. eta vs tors. theta energy: -162.770 Dist. restrs. and SS energy: 0.903 (S_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: 313 Temperature: 1.150000 Total energy: -1888.628558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.628558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.942728 (E_RNA) where: Base-Base interactions energy: -1253.785 where: short stacking energy: -529.481 Base-Backbone interact. energy: -4.201 local terms energy: -636.956670 where: bonds (distance) C4'-P energy: -128.723 bonds (distance) P-C4' energy: -122.103 flat angles C4'-P-C4' energy: -140.030 flat angles P-C4'-P energy: -84.058 tors. eta vs tors. theta energy: -162.042 Dist. restrs. and SS energy: 6.314 (S_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: 313 Temperature: 1.200000 Total energy: -1642.599753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.599753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.250592 (E_RNA) where: Base-Base interactions energy: -1109.244 where: short stacking energy: -485.876 Base-Backbone interact. energy: -3.261 local terms energy: -533.745456 where: bonds (distance) C4'-P energy: -113.279 bonds (distance) P-C4' energy: -102.528 flat angles C4'-P-C4' energy: -119.344 flat angles P-C4'-P energy: -62.107 tors. eta vs tors. theta energy: -136.487 Dist. restrs. and SS energy: 3.651 (S_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: 313 Temperature: 1.250000 Total energy: -1552.500365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.500365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.425679 (E_RNA) where: Base-Base interactions energy: -1030.694 where: short stacking energy: -447.670 Base-Backbone interact. energy: -0.128 local terms energy: -523.604160 where: bonds (distance) C4'-P energy: -128.728 bonds (distance) P-C4' energy: -93.156 flat angles C4'-P-C4' energy: -99.960 flat angles P-C4'-P energy: -81.720 tors. eta vs tors. theta energy: -120.040 Dist. restrs. and SS energy: 1.925 (S_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: 313 Temperature: 1.300000 Total energy: -1264.244708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.244708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.307838 (E_RNA) where: Base-Base interactions energy: -839.567 where: short stacking energy: -353.298 Base-Backbone interact. energy: 4.161 local terms energy: -443.901862 where: bonds (distance) C4'-P energy: -105.673 bonds (distance) P-C4' energy: -119.678 flat angles C4'-P-C4' energy: -88.462 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -75.041 Dist. restrs. and SS energy: 15.063 (S_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: 313 Temperature: 1.350000 Total energy: -1228.577561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.577561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.994528 (E_RNA) where: Base-Base interactions energy: -765.921 where: short stacking energy: -331.120 Base-Backbone interact. energy: 2.461 local terms energy: -476.534342 where: bonds (distance) C4'-P energy: -116.663 bonds (distance) P-C4' energy: -118.966 flat angles C4'-P-C4' energy: -112.426 flat angles P-C4'-P energy: -65.093 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 11.417 (S_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: -2433.553472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.553472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.890100 (E_RNA) where: Base-Base interactions energy: -1684.780 where: short stacking energy: -697.322 Base-Backbone interact. energy: -1.532 local terms energy: -756.577439 where: bonds (distance) C4'-P energy: -125.565 bonds (distance) P-C4' energy: -137.288 flat angles C4'-P-C4' energy: -163.710 flat angles P-C4'-P energy: -113.056 tors. eta vs tors. theta energy: -216.958 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2318.826332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.826332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.711409 (E_RNA) where: Base-Base interactions energy: -1587.246 where: short stacking energy: -716.141 Base-Backbone interact. energy: -3.169 local terms energy: -732.296278 where: bonds (distance) C4'-P energy: -119.932 bonds (distance) P-C4' energy: -133.550 flat angles C4'-P-C4' energy: -151.932 flat angles P-C4'-P energy: -105.590 tors. eta vs tors. theta energy: -221.293 Dist. restrs. and SS energy: 3.885 (S_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: 314 Temperature: 1.000000 Total energy: -2139.954836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.954836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.370727 (E_RNA) where: Base-Base interactions energy: -1445.821 where: short stacking energy: -624.249 Base-Backbone interact. energy: -1.885 local terms energy: -699.664554 where: bonds (distance) C4'-P energy: -138.851 bonds (distance) P-C4' energy: -137.293 flat angles C4'-P-C4' energy: -142.044 flat angles P-C4'-P energy: -99.538 tors. eta vs tors. theta energy: -181.938 Dist. restrs. and SS energy: 7.416 (S_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: 314 Temperature: 1.050000 Total energy: -2041.000943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.000943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.406836 (E_RNA) where: Base-Base interactions energy: -1405.314 where: short stacking energy: -570.258 Base-Backbone interact. energy: -3.088 local terms energy: -636.005447 where: bonds (distance) C4'-P energy: -110.458 bonds (distance) P-C4' energy: -123.268 flat angles C4'-P-C4' energy: -141.397 flat angles P-C4'-P energy: -86.881 tors. eta vs tors. theta energy: -174.001 Dist. restrs. and SS energy: 3.406 (S_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: 314 Temperature: 1.100000 Total energy: -1936.532709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.532709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.739224 (E_RNA) where: Base-Base interactions energy: -1270.080 where: short stacking energy: -532.691 Base-Backbone interact. energy: -1.703 local terms energy: -669.956607 where: bonds (distance) C4'-P energy: -123.358 bonds (distance) P-C4' energy: -133.319 flat angles C4'-P-C4' energy: -147.420 flat angles P-C4'-P energy: -102.064 tors. eta vs tors. theta energy: -163.797 Dist. restrs. and SS energy: 5.207 (S_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: 314 Temperature: 1.150000 Total energy: -1860.808610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.808610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.100193 (E_RNA) where: Base-Base interactions energy: -1235.614 where: short stacking energy: -559.710 Base-Backbone interact. energy: -3.490 local terms energy: -622.995817 where: bonds (distance) C4'-P energy: -120.655 bonds (distance) P-C4' energy: -122.954 flat angles C4'-P-C4' energy: -141.570 flat angles P-C4'-P energy: -82.067 tors. eta vs tors. theta energy: -155.749 Dist. restrs. and SS energy: 1.292 (S_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: 314 Temperature: 1.200000 Total energy: -1634.099459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.099459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.272135 (E_RNA) where: Base-Base interactions energy: -1076.244 where: short stacking energy: -479.420 Base-Backbone interact. energy: -0.573 local terms energy: -564.454612 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -106.066 flat angles C4'-P-C4' energy: -128.327 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -140.821 Dist. restrs. and SS energy: 7.173 (S_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: 314 Temperature: 1.250000 Total energy: -1538.487558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.487558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.523434 (E_RNA) where: Base-Base interactions energy: -1028.037 where: short stacking energy: -423.152 Base-Backbone interact. energy: -1.908 local terms energy: -511.578142 where: bonds (distance) C4'-P energy: -114.063 bonds (distance) P-C4' energy: -104.739 flat angles C4'-P-C4' energy: -127.050 flat angles P-C4'-P energy: -58.120 tors. eta vs tors. theta energy: -107.607 Dist. restrs. and SS energy: 3.036 (S_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: 314 Temperature: 1.300000 Total energy: -1240.517165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.517165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.912640 (E_RNA) where: Base-Base interactions energy: -784.801 where: short stacking energy: -333.939 Base-Backbone interact. energy: -1.888 local terms energy: -465.223038 where: bonds (distance) C4'-P energy: -111.299 bonds (distance) P-C4' energy: -112.166 flat angles C4'-P-C4' energy: -113.288 flat angles P-C4'-P energy: -70.999 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1279.192119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.192119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.518005 (E_RNA) where: Base-Base interactions energy: -800.091 where: short stacking energy: -338.617 Base-Backbone interact. energy: -3.280 local terms energy: -487.147628 where: bonds (distance) C4'-P energy: -112.435 bonds (distance) P-C4' energy: -128.485 flat angles C4'-P-C4' energy: -109.256 flat angles P-C4'-P energy: -60.535 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: 11.326 (S_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: -2443.142775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.142775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.939627 (E_RNA) where: Base-Base interactions energy: -1731.214 where: short stacking energy: -710.925 Base-Backbone interact. energy: -6.666 local terms energy: -714.059286 where: bonds (distance) C4'-P energy: -117.156 bonds (distance) P-C4' energy: -140.657 flat angles C4'-P-C4' energy: -142.952 flat angles P-C4'-P energy: -94.426 tors. eta vs tors. theta energy: -218.868 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2277.487468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.487468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.725228 (E_RNA) where: Base-Base interactions energy: -1557.827 where: short stacking energy: -681.114 Base-Backbone interact. energy: -2.589 local terms energy: -721.308860 where: bonds (distance) C4'-P energy: -121.951 bonds (distance) P-C4' energy: -118.214 flat angles C4'-P-C4' energy: -156.076 flat angles P-C4'-P energy: -101.760 tors. eta vs tors. theta energy: -223.308 Dist. restrs. and SS energy: 4.238 (S_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: 315 Temperature: 1.000000 Total energy: -2136.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.725584 (E_RNA) where: Base-Base interactions energy: -1449.046 where: short stacking energy: -618.280 Base-Backbone interact. energy: -4.163 local terms energy: -689.516208 where: bonds (distance) C4'-P energy: -115.500 bonds (distance) P-C4' energy: -137.930 flat angles C4'-P-C4' energy: -155.129 flat angles P-C4'-P energy: -93.266 tors. eta vs tors. theta energy: -187.691 Dist. restrs. and SS energy: 6.433 (S_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: 315 Temperature: 1.050000 Total energy: -2062.038786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.038786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.749321 (E_RNA) where: Base-Base interactions energy: -1385.871 where: short stacking energy: -596.914 Base-Backbone interact. energy: 2.183 local terms energy: -683.061655 where: bonds (distance) C4'-P energy: -132.238 bonds (distance) P-C4' energy: -127.126 flat angles C4'-P-C4' energy: -159.071 flat angles P-C4'-P energy: -87.764 tors. eta vs tors. theta energy: -176.862 Dist. restrs. and SS energy: 4.711 (S_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: 315 Temperature: 1.100000 Total energy: -2008.763146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.763146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.399352 (E_RNA) where: Base-Base interactions energy: -1350.821 where: short stacking energy: -618.206 Base-Backbone interact. energy: 1.974 local terms energy: -664.553089 where: bonds (distance) C4'-P energy: -132.329 bonds (distance) P-C4' energy: -120.668 flat angles C4'-P-C4' energy: -147.142 flat angles P-C4'-P energy: -84.723 tors. eta vs tors. theta energy: -179.691 Dist. restrs. and SS energy: 4.636 (S_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: 315 Temperature: 1.150000 Total energy: -1882.762798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.762798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.249538 (E_RNA) where: Base-Base interactions energy: -1239.494 where: short stacking energy: -533.938 Base-Backbone interact. energy: -3.712 local terms energy: -645.044138 where: bonds (distance) C4'-P energy: -122.718 bonds (distance) P-C4' energy: -124.410 flat angles C4'-P-C4' energy: -148.778 flat angles P-C4'-P energy: -88.573 tors. eta vs tors. theta energy: -160.564 Dist. restrs. and SS energy: 5.487 (S_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: 315 Temperature: 1.200000 Total energy: -1665.016681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.016681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.339831 (E_RNA) where: Base-Base interactions energy: -1079.100 where: short stacking energy: -440.712 Base-Backbone interact. energy: -3.275 local terms energy: -584.965281 where: bonds (distance) C4'-P energy: -113.342 bonds (distance) P-C4' energy: -123.072 flat angles C4'-P-C4' energy: -127.383 flat angles P-C4'-P energy: -89.942 tors. eta vs tors. theta energy: -131.226 Dist. restrs. and SS energy: 2.323 (S_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: 315 Temperature: 1.250000 Total energy: -1493.491312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.491312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.912372 (E_RNA) where: Base-Base interactions energy: -963.417 where: short stacking energy: -407.882 Base-Backbone interact. energy: -3.361 local terms energy: -531.134827 where: bonds (distance) C4'-P energy: -107.656 bonds (distance) P-C4' energy: -116.232 flat angles C4'-P-C4' energy: -135.652 flat angles P-C4'-P energy: -75.702 tors. eta vs tors. theta energy: -95.894 Dist. restrs. and SS energy: 4.421 (S_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: 315 Temperature: 1.300000 Total energy: -1256.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.644977 (E_RNA) where: Base-Base interactions energy: -787.592 where: short stacking energy: -321.194 Base-Backbone interact. energy: -3.138 local terms energy: -474.914873 where: bonds (distance) C4'-P energy: -114.912 bonds (distance) P-C4' energy: -109.199 flat angles C4'-P-C4' energy: -112.153 flat angles P-C4'-P energy: -75.133 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1238.926931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.926931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.698190 (E_RNA) where: Base-Base interactions energy: -770.163 where: short stacking energy: -335.270 Base-Backbone interact. energy: 1.056 local terms energy: -482.591500 where: bonds (distance) C4'-P energy: -112.704 bonds (distance) P-C4' energy: -128.280 flat angles C4'-P-C4' energy: -110.605 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: 12.771 (S_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: -2436.638798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.638798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.034276 (E_RNA) where: Base-Base interactions energy: -1692.419 where: short stacking energy: -703.505 Base-Backbone interact. energy: -4.149 local terms energy: -748.465890 where: bonds (distance) C4'-P energy: -150.426 bonds (distance) P-C4' energy: -135.598 flat angles C4'-P-C4' energy: -155.934 flat angles P-C4'-P energy: -94.847 tors. eta vs tors. theta energy: -211.660 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2288.927176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.927176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.511312 (E_RNA) where: Base-Base interactions energy: -1551.505 where: short stacking energy: -679.677 Base-Backbone interact. energy: -5.302 local terms energy: -736.703818 where: bonds (distance) C4'-P energy: -117.966 bonds (distance) P-C4' energy: -140.537 flat angles C4'-P-C4' energy: -152.216 flat angles P-C4'-P energy: -108.252 tors. eta vs tors. theta energy: -217.733 Dist. restrs. and SS energy: 4.584 (S_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: 316 Temperature: 1.000000 Total energy: -2152.894644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.894644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.317301 (E_RNA) where: Base-Base interactions energy: -1440.162 where: short stacking energy: -637.555 Base-Backbone interact. energy: -0.242 local terms energy: -718.912816 where: bonds (distance) C4'-P energy: -123.476 bonds (distance) P-C4' energy: -124.411 flat angles C4'-P-C4' energy: -164.748 flat angles P-C4'-P energy: -106.920 tors. eta vs tors. theta energy: -199.358 Dist. restrs. and SS energy: 6.423 (S_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: 316 Temperature: 1.050000 Total energy: -2051.634879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.634879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.417354 (E_RNA) where: Base-Base interactions energy: -1372.016 where: short stacking energy: -584.813 Base-Backbone interact. energy: -2.985 local terms energy: -680.416260 where: bonds (distance) C4'-P energy: -125.560 bonds (distance) P-C4' energy: -124.452 flat angles C4'-P-C4' energy: -147.828 flat angles P-C4'-P energy: -103.108 tors. eta vs tors. theta energy: -179.469 Dist. restrs. and SS energy: 3.782 (S_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: 316 Temperature: 1.100000 Total energy: -1937.326129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.326129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.942823 (E_RNA) where: Base-Base interactions energy: -1318.360 where: short stacking energy: -584.470 Base-Backbone interact. energy: 3.521 local terms energy: -627.103180 where: bonds (distance) C4'-P energy: -110.280 bonds (distance) P-C4' energy: -128.348 flat angles C4'-P-C4' energy: -145.916 flat angles P-C4'-P energy: -75.085 tors. eta vs tors. theta energy: -167.474 Dist. restrs. and SS energy: 4.617 (S_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: 316 Temperature: 1.150000 Total energy: -1979.968035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.968035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.690494 (E_RNA) where: Base-Base interactions energy: -1306.706 where: short stacking energy: -570.290 Base-Backbone interact. energy: -2.888 local terms energy: -672.096831 where: bonds (distance) C4'-P energy: -132.647 bonds (distance) P-C4' energy: -120.810 flat angles C4'-P-C4' energy: -145.518 flat angles P-C4'-P energy: -102.607 tors. eta vs tors. theta energy: -170.514 Dist. restrs. and SS energy: 1.722 (S_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: 316 Temperature: 1.200000 Total energy: -1660.086562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.086562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.168330 (E_RNA) where: Base-Base interactions energy: -1111.426 where: short stacking energy: -470.336 Base-Backbone interact. energy: -2.268 local terms energy: -549.474820 where: bonds (distance) C4'-P energy: -110.250 bonds (distance) P-C4' energy: -127.191 flat angles C4'-P-C4' energy: -111.038 flat angles P-C4'-P energy: -76.209 tors. eta vs tors. theta energy: -124.787 Dist. restrs. and SS energy: 3.082 (S_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: 316 Temperature: 1.250000 Total energy: -1467.446502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.446502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.352631 (E_RNA) where: Base-Base interactions energy: -935.081 where: short stacking energy: -384.314 Base-Backbone interact. energy: 4.365 local terms energy: -540.636343 where: bonds (distance) C4'-P energy: -106.542 bonds (distance) P-C4' energy: -117.022 flat angles C4'-P-C4' energy: -136.082 flat angles P-C4'-P energy: -85.955 tors. eta vs tors. theta energy: -95.035 Dist. restrs. and SS energy: 3.906 (S_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: 316 Temperature: 1.300000 Total energy: -1292.228854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.228854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.887631 (E_RNA) where: Base-Base interactions energy: -822.108 where: short stacking energy: -366.806 Base-Backbone interact. energy: 3.217 local terms energy: -485.997362 where: bonds (distance) C4'-P energy: -96.255 bonds (distance) P-C4' energy: -118.376 flat angles C4'-P-C4' energy: -99.797 flat angles P-C4'-P energy: -79.612 tors. eta vs tors. theta energy: -91.958 Dist. restrs. and SS energy: 12.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1344.016866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.016866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.267045 (E_RNA) where: Base-Base interactions energy: -845.523 where: short stacking energy: -352.859 Base-Backbone interact. energy: -0.673 local terms energy: -504.071233 where: bonds (distance) C4'-P energy: -114.591 bonds (distance) P-C4' energy: -121.665 flat angles C4'-P-C4' energy: -130.330 flat angles P-C4'-P energy: -65.111 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: 6.250 (S_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: -2418.816082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.816082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.211948 (E_RNA) where: Base-Base interactions energy: -1676.272 where: short stacking energy: -703.291 Base-Backbone interact. energy: -4.136 local terms energy: -748.804406 where: bonds (distance) C4'-P energy: -126.367 bonds (distance) P-C4' energy: -142.496 flat angles C4'-P-C4' energy: -163.737 flat angles P-C4'-P energy: -104.686 tors. eta vs tors. theta energy: -211.518 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2238.256774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.760050 (E_RNA) where: Base-Base interactions energy: -1517.919 where: short stacking energy: -641.363 Base-Backbone interact. energy: -3.462 local terms energy: -722.379411 where: bonds (distance) C4'-P energy: -130.175 bonds (distance) P-C4' energy: -126.484 flat angles C4'-P-C4' energy: -153.117 flat angles P-C4'-P energy: -105.971 tors. eta vs tors. theta energy: -206.631 Dist. restrs. and SS energy: 5.503 (S_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: 317 Temperature: 1.000000 Total energy: -2138.980315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.980315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.821063 (E_RNA) where: Base-Base interactions energy: -1452.251 where: short stacking energy: -621.916 Base-Backbone interact. energy: -2.134 local terms energy: -692.435730 where: bonds (distance) C4'-P energy: -125.125 bonds (distance) P-C4' energy: -131.365 flat angles C4'-P-C4' energy: -157.846 flat angles P-C4'-P energy: -89.256 tors. eta vs tors. theta energy: -188.843 Dist. restrs. and SS energy: 7.841 (S_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: 317 Temperature: 1.050000 Total energy: -2076.624849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.624849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.228983 (E_RNA) where: Base-Base interactions energy: -1388.088 where: short stacking energy: -598.780 Base-Backbone interact. energy: 2.154 local terms energy: -694.295073 where: bonds (distance) C4'-P energy: -141.709 bonds (distance) P-C4' energy: -112.311 flat angles C4'-P-C4' energy: -140.048 flat angles P-C4'-P energy: -102.341 tors. eta vs tors. theta energy: -197.886 Dist. restrs. and SS energy: 3.604 (S_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: 317 Temperature: 1.100000 Total energy: -1868.894892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.894892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.666646 (E_RNA) where: Base-Base interactions energy: -1251.226 where: short stacking energy: -564.234 Base-Backbone interact. energy: -3.238 local terms energy: -618.202818 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -117.897 flat angles C4'-P-C4' energy: -133.968 flat angles P-C4'-P energy: -90.468 tors. eta vs tors. theta energy: -161.818 Dist. restrs. and SS energy: 3.772 (S_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: 317 Temperature: 1.150000 Total energy: -1900.799199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.799199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.196964 (E_RNA) where: Base-Base interactions energy: -1304.207 where: short stacking energy: -577.929 Base-Backbone interact. energy: -6.057 local terms energy: -591.932127 where: bonds (distance) C4'-P energy: -116.903 bonds (distance) P-C4' energy: -101.019 flat angles C4'-P-C4' energy: -119.619 flat angles P-C4'-P energy: -83.634 tors. eta vs tors. theta energy: -170.756 Dist. restrs. and SS energy: 1.398 (S_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: 317 Temperature: 1.200000 Total energy: -1651.308393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.308393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.595487 (E_RNA) where: Base-Base interactions energy: -1088.138 where: short stacking energy: -480.374 Base-Backbone interact. energy: 4.321 local terms energy: -569.777930 where: bonds (distance) C4'-P energy: -99.134 bonds (distance) P-C4' energy: -126.979 flat angles C4'-P-C4' energy: -141.229 flat angles P-C4'-P energy: -75.753 tors. eta vs tors. theta energy: -126.683 Dist. restrs. and SS energy: 2.287 (S_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: 317 Temperature: 1.250000 Total energy: -1475.645675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.645675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.611117 (E_RNA) where: Base-Base interactions energy: -937.812 where: short stacking energy: -436.088 Base-Backbone interact. energy: 0.597 local terms energy: -549.395892 where: bonds (distance) C4'-P energy: -122.274 bonds (distance) P-C4' energy: -113.261 flat angles C4'-P-C4' energy: -134.174 flat angles P-C4'-P energy: -74.424 tors. eta vs tors. theta energy: -105.263 Dist. restrs. and SS energy: 10.965 (S_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: 317 Temperature: 1.300000 Total energy: -1281.938171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.938171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.120802 (E_RNA) where: Base-Base interactions energy: -849.216 where: short stacking energy: -363.028 Base-Backbone interact. energy: -1.029 local terms energy: -439.876387 where: bonds (distance) C4'-P energy: -109.020 bonds (distance) P-C4' energy: -99.423 flat angles C4'-P-C4' energy: -106.260 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1301.891072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.891072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.610435 (E_RNA) where: Base-Base interactions energy: -847.603 where: short stacking energy: -331.576 Base-Backbone interact. energy: 4.775 local terms energy: -463.783293 where: bonds (distance) C4'-P energy: -91.618 bonds (distance) P-C4' energy: -123.305 flat angles C4'-P-C4' energy: -108.300 flat angles P-C4'-P energy: -67.756 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: 4.719 (S_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: -2423.109664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.109664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.824713 (E_RNA) where: Base-Base interactions energy: -1696.903 where: short stacking energy: -709.557 Base-Backbone interact. energy: -4.634 local terms energy: -731.287858 where: bonds (distance) C4'-P energy: -133.542 bonds (distance) P-C4' energy: -119.183 flat angles C4'-P-C4' energy: -152.953 flat angles P-C4'-P energy: -114.003 tors. eta vs tors. theta energy: -211.607 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2289.454183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.454183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.126103 (E_RNA) where: Base-Base interactions energy: -1579.636 where: short stacking energy: -695.071 Base-Backbone interact. energy: 0.608 local terms energy: -714.098423 where: bonds (distance) C4'-P energy: -134.904 bonds (distance) P-C4' energy: -131.885 flat angles C4'-P-C4' energy: -149.702 flat angles P-C4'-P energy: -97.266 tors. eta vs tors. theta energy: -200.341 Dist. restrs. and SS energy: 3.672 (S_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: 318 Temperature: 1.000000 Total energy: -2191.438727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.438727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.192303 (E_RNA) where: Base-Base interactions energy: -1493.633 where: short stacking energy: -638.101 Base-Backbone interact. energy: -0.826 local terms energy: -702.733752 where: bonds (distance) C4'-P energy: -117.576 bonds (distance) P-C4' energy: -149.620 flat angles C4'-P-C4' energy: -136.967 flat angles P-C4'-P energy: -102.492 tors. eta vs tors. theta energy: -196.080 Dist. restrs. and SS energy: 5.754 (S_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: 318 Temperature: 1.050000 Total energy: -2054.413673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.413673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.060136 (E_RNA) where: Base-Base interactions energy: -1404.483 where: short stacking energy: -601.520 Base-Backbone interact. energy: -2.259 local terms energy: -653.318182 where: bonds (distance) C4'-P energy: -109.927 bonds (distance) P-C4' energy: -137.656 flat angles C4'-P-C4' energy: -143.755 flat angles P-C4'-P energy: -82.881 tors. eta vs tors. theta energy: -179.100 Dist. restrs. and SS energy: 5.646 (S_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: 318 Temperature: 1.100000 Total energy: -2027.862717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.862717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.339299 (E_RNA) where: Base-Base interactions energy: -1373.845 where: short stacking energy: -552.402 Base-Backbone interact. energy: -4.211 local terms energy: -651.283231 where: bonds (distance) C4'-P energy: -122.026 bonds (distance) P-C4' energy: -122.097 flat angles C4'-P-C4' energy: -146.969 flat angles P-C4'-P energy: -92.269 tors. eta vs tors. theta energy: -167.923 Dist. restrs. and SS energy: 1.477 (S_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: 318 Temperature: 1.150000 Total energy: -1842.324741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.324741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.076323 (E_RNA) where: Base-Base interactions energy: -1217.641 where: short stacking energy: -542.706 Base-Backbone interact. energy: -2.981 local terms energy: -622.455025 where: bonds (distance) C4'-P energy: -116.570 bonds (distance) P-C4' energy: -122.195 flat angles C4'-P-C4' energy: -128.984 flat angles P-C4'-P energy: -88.910 tors. eta vs tors. theta energy: -165.796 Dist. restrs. and SS energy: 0.752 (S_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: 318 Temperature: 1.200000 Total energy: -1635.439158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.439158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.765556 (E_RNA) where: Base-Base interactions energy: -1098.494 where: short stacking energy: -461.902 Base-Backbone interact. energy: -2.883 local terms energy: -537.387832 where: bonds (distance) C4'-P energy: -114.839 bonds (distance) P-C4' energy: -113.730 flat angles C4'-P-C4' energy: -134.793 flat angles P-C4'-P energy: -59.947 tors. eta vs tors. theta energy: -114.079 Dist. restrs. and SS energy: 3.326 (S_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: 318 Temperature: 1.250000 Total energy: -1476.901895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.901895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.531565 (E_RNA) where: Base-Base interactions energy: -933.491 where: short stacking energy: -400.611 Base-Backbone interact. energy: -2.138 local terms energy: -546.902669 where: bonds (distance) C4'-P energy: -123.621 bonds (distance) P-C4' energy: -125.820 flat angles C4'-P-C4' energy: -120.695 flat angles P-C4'-P energy: -85.106 tors. eta vs tors. theta energy: -91.659 Dist. restrs. and SS energy: 5.630 (S_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: 318 Temperature: 1.300000 Total energy: -1358.536926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.536926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.684250 (E_RNA) where: Base-Base interactions energy: -872.731 where: short stacking energy: -361.197 Base-Backbone interact. energy: 1.832 local terms energy: -504.785564 where: bonds (distance) C4'-P energy: -115.544 bonds (distance) P-C4' energy: -113.371 flat angles C4'-P-C4' energy: -108.580 flat angles P-C4'-P energy: -76.130 tors. eta vs tors. theta energy: -91.161 Dist. restrs. and SS energy: 17.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1298.740749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.740749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.810753 (E_RNA) where: Base-Base interactions energy: -853.157 where: short stacking energy: -355.775 Base-Backbone interact. energy: -3.190 local terms energy: -453.463825 where: bonds (distance) C4'-P energy: -91.360 bonds (distance) P-C4' energy: -98.668 flat angles C4'-P-C4' energy: -108.178 flat angles P-C4'-P energy: -69.161 tors. eta vs tors. theta energy: -86.097 Dist. restrs. and SS energy: 11.070 (S_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: -2443.248052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.248052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.926065 (E_RNA) where: Base-Base interactions energy: -1680.562 where: short stacking energy: -699.196 Base-Backbone interact. energy: -1.619 local terms energy: -769.744912 where: bonds (distance) C4'-P energy: -134.020 bonds (distance) P-C4' energy: -146.981 flat angles C4'-P-C4' energy: -164.850 flat angles P-C4'-P energy: -111.616 tors. eta vs tors. theta energy: -212.278 Dist. restrs. and SS energy: 8.678 (S_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: 319 Temperature: 0.950000 Total energy: -2320.600424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.276478 (E_RNA) where: Base-Base interactions energy: -1565.343 where: short stacking energy: -668.784 Base-Backbone interact. energy: -3.337 local terms energy: -755.596727 where: bonds (distance) C4'-P energy: -129.985 bonds (distance) P-C4' energy: -139.203 flat angles C4'-P-C4' energy: -160.834 flat angles P-C4'-P energy: -109.487 tors. eta vs tors. theta energy: -216.088 Dist. restrs. and SS energy: 3.676 (S_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: 319 Temperature: 1.000000 Total energy: -2144.919164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.919164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.407069 (E_RNA) where: Base-Base interactions energy: -1437.653 where: short stacking energy: -607.180 Base-Backbone interact. energy: -3.103 local terms energy: -708.650742 where: bonds (distance) C4'-P energy: -123.754 bonds (distance) P-C4' energy: -149.519 flat angles C4'-P-C4' energy: -144.745 flat angles P-C4'-P energy: -100.545 tors. eta vs tors. theta energy: -190.087 Dist. restrs. and SS energy: 4.488 (S_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: 319 Temperature: 1.050000 Total energy: -2053.048405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.048405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.601391 (E_RNA) where: Base-Base interactions energy: -1366.291 where: short stacking energy: -585.164 Base-Backbone interact. energy: -2.346 local terms energy: -687.964240 where: bonds (distance) C4'-P energy: -127.814 bonds (distance) P-C4' energy: -133.758 flat angles C4'-P-C4' energy: -157.255 flat angles P-C4'-P energy: -94.841 tors. eta vs tors. theta energy: -174.296 Dist. restrs. and SS energy: 3.553 (S_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: 319 Temperature: 1.100000 Total energy: -2004.974073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.974073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.739488 (E_RNA) where: Base-Base interactions energy: -1327.865 where: short stacking energy: -548.304 Base-Backbone interact. energy: -2.390 local terms energy: -676.484254 where: bonds (distance) C4'-P energy: -128.362 bonds (distance) P-C4' energy: -137.131 flat angles C4'-P-C4' energy: -151.107 flat angles P-C4'-P energy: -101.278 tors. eta vs tors. theta energy: -158.606 Dist. restrs. and SS energy: 1.765 (S_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: 319 Temperature: 1.150000 Total energy: -1809.626674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.626674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.705114 (E_RNA) where: Base-Base interactions energy: -1211.787 where: short stacking energy: -511.749 Base-Backbone interact. energy: -0.142 local terms energy: -603.775980 where: bonds (distance) C4'-P energy: -119.883 bonds (distance) P-C4' energy: -119.567 flat angles C4'-P-C4' energy: -135.128 flat angles P-C4'-P energy: -79.420 tors. eta vs tors. theta energy: -149.778 Dist. restrs. and SS energy: 6.078 (S_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: 319 Temperature: 1.200000 Total energy: -1630.707074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.707074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.978535 (E_RNA) where: Base-Base interactions energy: -1050.580 where: short stacking energy: -430.844 Base-Backbone interact. energy: -0.753 local terms energy: -581.645437 where: bonds (distance) C4'-P energy: -108.365 bonds (distance) P-C4' energy: -132.817 flat angles C4'-P-C4' energy: -144.557 flat angles P-C4'-P energy: -87.615 tors. eta vs tors. theta energy: -108.291 Dist. restrs. and SS energy: 2.271 (S_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: 319 Temperature: 1.250000 Total energy: -1480.177988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.177988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.346620 (E_RNA) where: Base-Base interactions energy: -966.236 where: short stacking energy: -441.593 Base-Backbone interact. energy: -1.213 local terms energy: -520.898009 where: bonds (distance) C4'-P energy: -104.090 bonds (distance) P-C4' energy: -130.882 flat angles C4'-P-C4' energy: -112.593 flat angles P-C4'-P energy: -63.795 tors. eta vs tors. theta energy: -109.538 Dist. restrs. and SS energy: 8.169 (S_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: 319 Temperature: 1.300000 Total energy: -1400.775421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.922083 (E_RNA) where: Base-Base interactions energy: -907.917 where: short stacking energy: -404.149 Base-Backbone interact. energy: 1.321 local terms energy: -509.326347 where: bonds (distance) C4'-P energy: -107.605 bonds (distance) P-C4' energy: -125.123 flat angles C4'-P-C4' energy: -120.744 flat angles P-C4'-P energy: -59.257 tors. eta vs tors. theta energy: -96.597 Dist. restrs. and SS energy: 15.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1290.871360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.871360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.331151 (E_RNA) where: Base-Base interactions energy: -852.311 where: short stacking energy: -364.424 Base-Backbone interact. energy: -0.372 local terms energy: -449.648375 where: bonds (distance) C4'-P energy: -93.831 bonds (distance) P-C4' energy: -113.719 flat angles C4'-P-C4' energy: -101.930 flat angles P-C4'-P energy: -70.608 tors. eta vs tors. theta energy: -69.559 Dist. restrs. and SS energy: 11.460 (S_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: -2421.001737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.001737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.613416 (E_RNA) where: Base-Base interactions energy: -1660.821 where: short stacking energy: -696.015 Base-Backbone interact. energy: -3.469 local terms energy: -765.324053 where: bonds (distance) C4'-P energy: -153.867 bonds (distance) P-C4' energy: -145.854 flat angles C4'-P-C4' energy: -155.958 flat angles P-C4'-P energy: -101.362 tors. eta vs tors. theta energy: -208.283 Dist. restrs. and SS energy: 8.612 (S_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: 320 Temperature: 0.950000 Total energy: -2321.031990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.031990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.470348 (E_RNA) where: Base-Base interactions energy: -1573.443 where: short stacking energy: -676.206 Base-Backbone interact. energy: -3.910 local terms energy: -748.117158 where: bonds (distance) C4'-P energy: -132.967 bonds (distance) P-C4' energy: -133.004 flat angles C4'-P-C4' energy: -159.897 flat angles P-C4'-P energy: -103.054 tors. eta vs tors. theta energy: -219.196 Dist. restrs. and SS energy: 4.438 (S_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: 320 Temperature: 1.000000 Total energy: -2146.844782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.844782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.170203 (E_RNA) where: Base-Base interactions energy: -1428.037 where: short stacking energy: -603.117 Base-Backbone interact. energy: -3.658 local terms energy: -717.474303 where: bonds (distance) C4'-P energy: -145.241 bonds (distance) P-C4' energy: -132.532 flat angles C4'-P-C4' energy: -151.854 flat angles P-C4'-P energy: -101.736 tors. eta vs tors. theta energy: -186.111 Dist. restrs. and SS energy: 2.325 (S_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: 320 Temperature: 1.050000 Total energy: -2058.175700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.175700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.374954 (E_RNA) where: Base-Base interactions energy: -1381.570 where: short stacking energy: -604.556 Base-Backbone interact. energy: -3.633 local terms energy: -677.171824 where: bonds (distance) C4'-P energy: -136.422 bonds (distance) P-C4' energy: -131.105 flat angles C4'-P-C4' energy: -148.673 flat angles P-C4'-P energy: -98.508 tors. eta vs tors. theta energy: -162.464 Dist. restrs. and SS energy: 4.199 (S_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: 320 Temperature: 1.100000 Total energy: -1975.922063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.922063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.762183 (E_RNA) where: Base-Base interactions energy: -1299.563 where: short stacking energy: -546.360 Base-Backbone interact. energy: -3.363 local terms energy: -674.836967 where: bonds (distance) C4'-P energy: -129.116 bonds (distance) P-C4' energy: -137.006 flat angles C4'-P-C4' energy: -149.543 flat angles P-C4'-P energy: -86.947 tors. eta vs tors. theta energy: -172.225 Dist. restrs. and SS energy: 1.840 (S_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: 320 Temperature: 1.150000 Total energy: -1793.425119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.425119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.099306 (E_RNA) where: Base-Base interactions energy: -1204.938 where: short stacking energy: -552.345 Base-Backbone interact. energy: -1.383 local terms energy: -589.778604 where: bonds (distance) C4'-P energy: -114.005 bonds (distance) P-C4' energy: -99.158 flat angles C4'-P-C4' energy: -128.488 flat angles P-C4'-P energy: -87.089 tors. eta vs tors. theta energy: -161.039 Dist. restrs. and SS energy: 2.674 (S_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: 320 Temperature: 1.200000 Total energy: -1652.024026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.024026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.493787 (E_RNA) where: Base-Base interactions energy: -1079.217 where: short stacking energy: -482.810 Base-Backbone interact. energy: -3.324 local terms energy: -571.953198 where: bonds (distance) C4'-P energy: -126.363 bonds (distance) P-C4' energy: -111.952 flat angles C4'-P-C4' energy: -121.731 flat angles P-C4'-P energy: -75.258 tors. eta vs tors. theta energy: -136.649 Dist. restrs. and SS energy: 2.470 (S_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: 320 Temperature: 1.250000 Total energy: -1485.779788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.828920 (E_RNA) where: Base-Base interactions energy: -966.251 where: short stacking energy: -395.280 Base-Backbone interact. energy: 1.182 local terms energy: -524.760232 where: bonds (distance) C4'-P energy: -101.476 bonds (distance) P-C4' energy: -123.979 flat angles C4'-P-C4' energy: -128.689 flat angles P-C4'-P energy: -75.892 tors. eta vs tors. theta energy: -94.724 Dist. restrs. and SS energy: 4.049 (S_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: 320 Temperature: 1.300000 Total energy: -1385.699023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.699023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.188993 (E_RNA) where: Base-Base interactions energy: -877.946 where: short stacking energy: -377.026 Base-Backbone interact. energy: -1.547 local terms energy: -516.696003 where: bonds (distance) C4'-P energy: -117.577 bonds (distance) P-C4' energy: -115.948 flat angles C4'-P-C4' energy: -132.442 flat angles P-C4'-P energy: -68.590 tors. eta vs tors. theta energy: -82.139 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1251.252588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.252588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.405939 (E_RNA) where: Base-Base interactions energy: -819.257 where: short stacking energy: -349.582 Base-Backbone interact. energy: 3.915 local terms energy: -450.064592 where: bonds (distance) C4'-P energy: -109.039 bonds (distance) P-C4' energy: -99.203 flat angles C4'-P-C4' energy: -113.225 flat angles P-C4'-P energy: -58.749 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: 14.153 (S_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: -2420.890245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.890245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.150453 (E_RNA) where: Base-Base interactions energy: -1684.953 where: short stacking energy: -695.435 Base-Backbone interact. energy: -4.212 local terms energy: -739.984916 where: bonds (distance) C4'-P energy: -128.167 bonds (distance) P-C4' energy: -129.284 flat angles C4'-P-C4' energy: -158.447 flat angles P-C4'-P energy: -107.507 tors. eta vs tors. theta energy: -216.579 Dist. restrs. and SS energy: 8.260 (S_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: 321 Temperature: 0.950000 Total energy: -2306.876657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.876657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.130760 (E_RNA) where: Base-Base interactions energy: -1588.582 where: short stacking energy: -669.048 Base-Backbone interact. energy: 3.089 local terms energy: -725.637416 where: bonds (distance) C4'-P energy: -132.950 bonds (distance) P-C4' energy: -139.083 flat angles C4'-P-C4' energy: -161.934 flat angles P-C4'-P energy: -84.228 tors. eta vs tors. theta energy: -207.443 Dist. restrs. and SS energy: 4.254 (S_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: 321 Temperature: 1.000000 Total energy: -2134.649025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.649025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.772681 (E_RNA) where: Base-Base interactions energy: -1428.434 where: short stacking energy: -625.157 Base-Backbone interact. energy: 2.664 local terms energy: -711.002637 where: bonds (distance) C4'-P energy: -117.607 bonds (distance) P-C4' energy: -137.715 flat angles C4'-P-C4' energy: -156.023 flat angles P-C4'-P energy: -100.763 tors. eta vs tors. theta energy: -198.895 Dist. restrs. and SS energy: 2.124 (S_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: 321 Temperature: 1.050000 Total energy: -2067.294068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.294068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.744456 (E_RNA) where: Base-Base interactions energy: -1380.906 where: short stacking energy: -585.923 Base-Backbone interact. energy: -2.399 local terms energy: -685.439372 where: bonds (distance) C4'-P energy: -131.238 bonds (distance) P-C4' energy: -127.292 flat angles C4'-P-C4' energy: -151.954 flat angles P-C4'-P energy: -99.162 tors. eta vs tors. theta energy: -175.794 Dist. restrs. and SS energy: 1.450 (S_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: 321 Temperature: 1.100000 Total energy: -1969.836640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.836640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.013064 (E_RNA) where: Base-Base interactions energy: -1366.054 where: short stacking energy: -576.871 Base-Backbone interact. energy: 4.109 local terms energy: -614.067678 where: bonds (distance) C4'-P energy: -111.141 bonds (distance) P-C4' energy: -119.277 flat angles C4'-P-C4' energy: -119.573 flat angles P-C4'-P energy: -78.736 tors. eta vs tors. theta energy: -185.341 Dist. restrs. and SS energy: 6.176 (S_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: 321 Temperature: 1.150000 Total energy: -1824.748445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.748445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.958022 (E_RNA) where: Base-Base interactions energy: -1204.077 where: short stacking energy: -513.276 Base-Backbone interact. energy: -0.475 local terms energy: -625.406346 where: bonds (distance) C4'-P energy: -114.537 bonds (distance) P-C4' energy: -133.666 flat angles C4'-P-C4' energy: -139.132 flat angles P-C4'-P energy: -90.145 tors. eta vs tors. theta energy: -147.928 Dist. restrs. and SS energy: 5.210 (S_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: 321 Temperature: 1.200000 Total energy: -1655.299464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.299464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.080754 (E_RNA) where: Base-Base interactions energy: -1082.505 where: short stacking energy: -465.171 Base-Backbone interact. energy: 0.216 local terms energy: -574.791260 where: bonds (distance) C4'-P energy: -129.816 bonds (distance) P-C4' energy: -107.719 flat angles C4'-P-C4' energy: -141.147 flat angles P-C4'-P energy: -85.223 tors. eta vs tors. theta energy: -110.887 Dist. restrs. and SS energy: 1.781 (S_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: 321 Temperature: 1.250000 Total energy: -1518.291751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.291751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.719255 (E_RNA) where: Base-Base interactions energy: -991.070 where: short stacking energy: -428.071 Base-Backbone interact. energy: 0.733 local terms energy: -533.382346 where: bonds (distance) C4'-P energy: -113.406 bonds (distance) P-C4' energy: -114.330 flat angles C4'-P-C4' energy: -118.037 flat angles P-C4'-P energy: -77.318 tors. eta vs tors. theta energy: -110.290 Dist. restrs. and SS energy: 5.428 (S_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: 321 Temperature: 1.300000 Total energy: -1347.690415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.690415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.613895 (E_RNA) where: Base-Base interactions energy: -872.909 where: short stacking energy: -385.749 Base-Backbone interact. energy: 6.564 local terms energy: -494.268399 where: bonds (distance) C4'-P energy: -93.623 bonds (distance) P-C4' energy: -110.990 flat angles C4'-P-C4' energy: -102.005 flat angles P-C4'-P energy: -85.145 tors. eta vs tors. theta energy: -102.506 Dist. restrs. and SS energy: 12.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1270.432966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.432966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.988568 (E_RNA) where: Base-Base interactions energy: -794.180 where: short stacking energy: -329.008 Base-Backbone interact. energy: -2.731 local terms energy: -489.077582 where: bonds (distance) C4'-P energy: -119.775 bonds (distance) P-C4' energy: -124.941 flat angles C4'-P-C4' energy: -106.714 flat angles P-C4'-P energy: -71.381 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: 15.556 (S_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: -2440.655151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.655151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.283942 (E_RNA) where: Base-Base interactions energy: -1678.753 where: short stacking energy: -701.550 Base-Backbone interact. energy: -2.157 local terms energy: -769.373813 where: bonds (distance) C4'-P energy: -135.948 bonds (distance) P-C4' energy: -133.137 flat angles C4'-P-C4' energy: -157.823 flat angles P-C4'-P energy: -111.385 tors. eta vs tors. theta energy: -231.080 Dist. restrs. and SS energy: 9.629 (S_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: 322 Temperature: 0.950000 Total energy: -2295.422862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.836471 (E_RNA) where: Base-Base interactions energy: -1580.328 where: short stacking energy: -673.101 Base-Backbone interact. energy: -2.234 local terms energy: -716.274483 where: bonds (distance) C4'-P energy: -135.476 bonds (distance) P-C4' energy: -135.758 flat angles C4'-P-C4' energy: -142.502 flat angles P-C4'-P energy: -110.912 tors. eta vs tors. theta energy: -191.628 Dist. restrs. and SS energy: 3.414 (S_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: 322 Temperature: 1.000000 Total energy: -2054.852825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.852825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.986724 (E_RNA) where: Base-Base interactions energy: -1401.032 where: short stacking energy: -591.080 Base-Backbone interact. energy: -2.453 local terms energy: -652.502282 where: bonds (distance) C4'-P energy: -120.410 bonds (distance) P-C4' energy: -130.738 flat angles C4'-P-C4' energy: -142.646 flat angles P-C4'-P energy: -83.470 tors. eta vs tors. theta energy: -175.239 Dist. restrs. and SS energy: 1.134 (S_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: 322 Temperature: 1.050000 Total energy: -2074.327889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.327889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.955717 (E_RNA) where: Base-Base interactions energy: -1388.175 where: short stacking energy: -619.743 Base-Backbone interact. energy: -3.025 local terms energy: -684.756060 where: bonds (distance) C4'-P energy: -128.437 bonds (distance) P-C4' energy: -123.148 flat angles C4'-P-C4' energy: -144.644 flat angles P-C4'-P energy: -89.941 tors. eta vs tors. theta energy: -198.587 Dist. restrs. and SS energy: 1.628 (S_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: 322 Temperature: 1.100000 Total energy: -2005.152067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.152067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.778408 (E_RNA) where: Base-Base interactions energy: -1359.085 where: short stacking energy: -552.836 Base-Backbone interact. energy: -3.609 local terms energy: -648.084205 where: bonds (distance) C4'-P energy: -117.926 bonds (distance) P-C4' energy: -115.684 flat angles C4'-P-C4' energy: -140.732 flat angles P-C4'-P energy: -102.131 tors. eta vs tors. theta energy: -171.612 Dist. restrs. and SS energy: 5.626 (S_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: 322 Temperature: 1.150000 Total energy: -1795.498853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.498853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.864483 (E_RNA) where: Base-Base interactions energy: -1189.928 where: short stacking energy: -513.973 Base-Backbone interact. energy: -4.002 local terms energy: -605.934387 where: bonds (distance) C4'-P energy: -113.170 bonds (distance) P-C4' energy: -124.359 flat angles C4'-P-C4' energy: -141.382 flat angles P-C4'-P energy: -81.804 tors. eta vs tors. theta energy: -145.218 Dist. restrs. and SS energy: 4.366 (S_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: 322 Temperature: 1.200000 Total energy: -1660.693932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.693932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.805254 (E_RNA) where: Base-Base interactions energy: -1076.626 where: short stacking energy: -473.179 Base-Backbone interact. energy: -2.975 local terms energy: -585.203482 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -128.782 flat angles C4'-P-C4' energy: -128.504 flat angles P-C4'-P energy: -84.925 tors. eta vs tors. theta energy: -115.628 Dist. restrs. and SS energy: 4.111 (S_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: 322 Temperature: 1.250000 Total energy: -1506.177588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.177588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.987118 (E_RNA) where: Base-Base interactions energy: -978.241 where: short stacking energy: -428.120 Base-Backbone interact. energy: -2.118 local terms energy: -529.628133 where: bonds (distance) C4'-P energy: -117.861 bonds (distance) P-C4' energy: -124.013 flat angles C4'-P-C4' energy: -115.114 flat angles P-C4'-P energy: -73.439 tors. eta vs tors. theta energy: -99.201 Dist. restrs. and SS energy: 3.810 (S_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: 322 Temperature: 1.300000 Total energy: -1311.199554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.199554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.456096 (E_RNA) where: Base-Base interactions energy: -840.021 where: short stacking energy: -364.882 Base-Backbone interact. energy: -0.228 local terms energy: -476.207143 where: bonds (distance) C4'-P energy: -98.465 bonds (distance) P-C4' energy: -111.574 flat angles C4'-P-C4' energy: -121.557 flat angles P-C4'-P energy: -66.447 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1208.441110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.441110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.943947 (E_RNA) where: Base-Base interactions energy: -820.592 where: short stacking energy: -347.631 Base-Backbone interact. energy: 0.280 local terms energy: -405.631879 where: bonds (distance) C4'-P energy: -98.516 bonds (distance) P-C4' energy: -96.130 flat angles C4'-P-C4' energy: -99.083 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 17.503 (S_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: -2447.844598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.844598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.089126 (E_RNA) where: Base-Base interactions energy: -1695.677 where: short stacking energy: -671.094 Base-Backbone interact. energy: 1.069 local terms energy: -761.480969 where: bonds (distance) C4'-P energy: -146.330 bonds (distance) P-C4' energy: -139.618 flat angles C4'-P-C4' energy: -170.685 flat angles P-C4'-P energy: -94.547 tors. eta vs tors. theta energy: -210.300 Dist. restrs. and SS energy: 8.245 (S_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: 323 Temperature: 0.950000 Total energy: -2305.418845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.418845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.680138 (E_RNA) where: Base-Base interactions energy: -1582.698 where: short stacking energy: -675.196 Base-Backbone interact. energy: -3.116 local terms energy: -723.865656 where: bonds (distance) C4'-P energy: -135.203 bonds (distance) P-C4' energy: -136.981 flat angles C4'-P-C4' energy: -135.743 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -218.436 Dist. restrs. and SS energy: 4.261 (S_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: 323 Temperature: 1.000000 Total energy: -2129.806064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.806064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.532323 (E_RNA) where: Base-Base interactions energy: -1458.928 where: short stacking energy: -604.365 Base-Backbone interact. energy: -2.744 local terms energy: -668.860546 where: bonds (distance) C4'-P energy: -128.009 bonds (distance) P-C4' energy: -128.525 flat angles C4'-P-C4' energy: -147.348 flat angles P-C4'-P energy: -79.509 tors. eta vs tors. theta energy: -185.469 Dist. restrs. and SS energy: 0.726 (S_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: 323 Temperature: 1.050000 Total energy: -2078.804282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.804282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.064732 (E_RNA) where: Base-Base interactions energy: -1376.295 where: short stacking energy: -606.173 Base-Backbone interact. energy: -3.051 local terms energy: -702.718350 where: bonds (distance) C4'-P energy: -135.651 bonds (distance) P-C4' energy: -142.337 flat angles C4'-P-C4' energy: -139.879 flat angles P-C4'-P energy: -95.914 tors. eta vs tors. theta energy: -188.938 Dist. restrs. and SS energy: 3.260 (S_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: 323 Temperature: 1.100000 Total energy: -1939.928213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.928213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.896869 (E_RNA) where: Base-Base interactions energy: -1296.084 where: short stacking energy: -543.264 Base-Backbone interact. energy: -1.730 local terms energy: -645.083015 where: bonds (distance) C4'-P energy: -118.318 bonds (distance) P-C4' energy: -128.631 flat angles C4'-P-C4' energy: -140.664 flat angles P-C4'-P energy: -86.919 tors. eta vs tors. theta energy: -170.552 Dist. restrs. and SS energy: 2.969 (S_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: 323 Temperature: 1.150000 Total energy: -1887.018591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.018591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.603300 (E_RNA) where: Base-Base interactions energy: -1202.685 where: short stacking energy: -536.807 Base-Backbone interact. energy: -2.548 local terms energy: -684.369936 where: bonds (distance) C4'-P energy: -130.906 bonds (distance) P-C4' energy: -141.200 flat angles C4'-P-C4' energy: -154.758 flat angles P-C4'-P energy: -98.393 tors. eta vs tors. theta energy: -159.113 Dist. restrs. and SS energy: 2.585 (S_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: 323 Temperature: 1.200000 Total energy: -1678.471271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.471271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.713302 (E_RNA) where: Base-Base interactions energy: -1113.958 where: short stacking energy: -481.395 Base-Backbone interact. energy: -2.746 local terms energy: -564.008980 where: bonds (distance) C4'-P energy: -104.064 bonds (distance) P-C4' energy: -111.761 flat angles C4'-P-C4' energy: -136.171 flat angles P-C4'-P energy: -86.794 tors. eta vs tors. theta energy: -125.218 Dist. restrs. and SS energy: 2.242 (S_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: 323 Temperature: 1.250000 Total energy: -1532.225280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.225280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.562142 (E_RNA) where: Base-Base interactions energy: -1011.002 where: short stacking energy: -432.482 Base-Backbone interact. energy: 0.909 local terms energy: -524.468414 where: bonds (distance) C4'-P energy: -110.412 bonds (distance) P-C4' energy: -111.069 flat angles C4'-P-C4' energy: -129.882 flat angles P-C4'-P energy: -59.601 tors. eta vs tors. theta energy: -113.505 Dist. restrs. and SS energy: 2.337 (S_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: 323 Temperature: 1.300000 Total energy: -1381.397535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.397535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.986563 (E_RNA) where: Base-Base interactions energy: -908.499 where: short stacking energy: -384.418 Base-Backbone interact. energy: 0.043 local terms energy: -476.530107 where: bonds (distance) C4'-P energy: -111.054 bonds (distance) P-C4' energy: -123.912 flat angles C4'-P-C4' energy: -98.037 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -87.266 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1224.206756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.206756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.299227 (E_RNA) where: Base-Base interactions energy: -779.045 where: short stacking energy: -316.174 Base-Backbone interact. energy: -0.246 local terms energy: -463.008408 where: bonds (distance) C4'-P energy: -108.337 bonds (distance) P-C4' energy: -119.079 flat angles C4'-P-C4' energy: -111.579 flat angles P-C4'-P energy: -72.650 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 18.092 (S_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: 324 Temperature: 0.900000 Total energy: -2498.432021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.432021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.606119 (E_RNA) where: Base-Base interactions energy: -1774.134 where: short stacking energy: -705.976 Base-Backbone interact. energy: -0.237 local terms energy: -733.234772 where: bonds (distance) C4'-P energy: -131.658 bonds (distance) P-C4' energy: -129.963 flat angles C4'-P-C4' energy: -156.324 flat angles P-C4'-P energy: -96.696 tors. eta vs tors. theta energy: -218.594 Dist. restrs. and SS energy: 9.174 (S_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: 324 Temperature: 0.950000 Total energy: -2314.353813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.353813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.866682 (E_RNA) where: Base-Base interactions energy: -1570.987 where: short stacking energy: -678.080 Base-Backbone interact. energy: -1.337 local terms energy: -746.543371 where: bonds (distance) C4'-P energy: -137.712 bonds (distance) P-C4' energy: -133.462 flat angles C4'-P-C4' energy: -161.335 flat angles P-C4'-P energy: -100.965 tors. eta vs tors. theta energy: -213.070 Dist. restrs. and SS energy: 4.513 (S_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: -2140.937929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.937929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.665323 (E_RNA) where: Base-Base interactions energy: -1426.408 where: short stacking energy: -628.411 Base-Backbone interact. energy: -5.509 local terms energy: -709.748281 where: bonds (distance) C4'-P energy: -134.275 bonds (distance) P-C4' energy: -131.956 flat angles C4'-P-C4' energy: -148.882 flat angles P-C4'-P energy: -93.682 tors. eta vs tors. theta energy: -200.953 Dist. restrs. and SS energy: 0.727 (S_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: 324 Temperature: 1.050000 Total energy: -2080.578647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.578647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.527208 (E_RNA) where: Base-Base interactions energy: -1395.854 where: short stacking energy: -605.188 Base-Backbone interact. energy: -5.063 local terms energy: -682.610271 where: bonds (distance) C4'-P energy: -136.235 bonds (distance) P-C4' energy: -128.387 flat angles C4'-P-C4' energy: -141.479 flat angles P-C4'-P energy: -87.773 tors. eta vs tors. theta energy: -188.736 Dist. restrs. and SS energy: 2.949 (S_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: 324 Temperature: 1.100000 Total energy: -1980.381485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.381485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.017999 (E_RNA) where: Base-Base interactions energy: -1346.429 where: short stacking energy: -576.350 Base-Backbone interact. energy: 0.505 local terms energy: -640.094283 where: bonds (distance) C4'-P energy: -126.075 bonds (distance) P-C4' energy: -115.514 flat angles C4'-P-C4' energy: -131.175 flat angles P-C4'-P energy: -97.403 tors. eta vs tors. theta energy: -169.927 Dist. restrs. and SS energy: 5.637 (S_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: 324 Temperature: 1.150000 Total energy: -1821.418422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.418422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.487084 (E_RNA) where: Base-Base interactions energy: -1167.847 where: short stacking energy: -523.553 Base-Backbone interact. energy: -2.715 local terms energy: -653.924961 where: bonds (distance) C4'-P energy: -128.134 bonds (distance) P-C4' energy: -117.242 flat angles C4'-P-C4' energy: -147.499 flat angles P-C4'-P energy: -90.655 tors. eta vs tors. theta energy: -170.394 Dist. restrs. and SS energy: 3.069 (S_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: 324 Temperature: 1.200000 Total energy: -1689.353455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.353455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.387917 (E_RNA) where: Base-Base interactions energy: -1126.848 where: short stacking energy: -496.648 Base-Backbone interact. energy: -1.419 local terms energy: -564.121134 where: bonds (distance) C4'-P energy: -117.752 bonds (distance) P-C4' energy: -107.191 flat angles C4'-P-C4' energy: -126.106 flat angles P-C4'-P energy: -76.108 tors. eta vs tors. theta energy: -136.964 Dist. restrs. and SS energy: 3.034 (S_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: 324 Temperature: 1.250000 Total energy: -1510.080543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.521644 (E_RNA) where: Base-Base interactions energy: -978.589 where: short stacking energy: -419.607 Base-Backbone interact. energy: -2.868 local terms energy: -536.064421 where: bonds (distance) C4'-P energy: -120.084 bonds (distance) P-C4' energy: -122.899 flat angles C4'-P-C4' energy: -110.889 flat angles P-C4'-P energy: -65.243 tors. eta vs tors. theta energy: -116.949 Dist. restrs. and SS energy: 7.441 (S_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: 324 Temperature: 1.300000 Total energy: -1420.058358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.058358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.800672 (E_RNA) where: Base-Base interactions energy: -912.998 where: short stacking energy: -397.149 Base-Backbone interact. energy: 0.655 local terms energy: -514.457922 where: bonds (distance) C4'-P energy: -110.020 bonds (distance) P-C4' energy: -104.074 flat angles C4'-P-C4' energy: -126.375 flat angles P-C4'-P energy: -66.169 tors. eta vs tors. theta energy: -107.821 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1295.123792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.123792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.372918 (E_RNA) where: Base-Base interactions energy: -865.632 where: short stacking energy: -367.290 Base-Backbone interact. energy: -3.313 local terms energy: -441.428300 where: bonds (distance) C4'-P energy: -91.195 bonds (distance) P-C4' energy: -113.694 flat angles C4'-P-C4' energy: -86.841 flat angles P-C4'-P energy: -75.121 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: 15.249 (S_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: 325 Temperature: 0.900000 Total energy: -2480.198253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.198253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.130545 (E_RNA) where: Base-Base interactions energy: -1730.799 where: short stacking energy: -712.300 Base-Backbone interact. energy: -0.419 local terms energy: -756.912275 where: bonds (distance) C4'-P energy: -136.858 bonds (distance) P-C4' energy: -134.477 flat angles C4'-P-C4' energy: -158.525 flat angles P-C4'-P energy: -108.304 tors. eta vs tors. theta energy: -218.749 Dist. restrs. and SS energy: 7.932 (S_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: 325 Temperature: 0.950000 Total energy: -2316.034354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.034354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.949244 (E_RNA) where: Base-Base interactions energy: -1566.451 where: short stacking energy: -663.357 Base-Backbone interact. energy: -3.103 local terms energy: -750.394999 where: bonds (distance) C4'-P energy: -142.818 bonds (distance) P-C4' energy: -141.923 flat angles C4'-P-C4' energy: -160.749 flat angles P-C4'-P energy: -102.168 tors. eta vs tors. theta energy: -202.736 Dist. restrs. and SS energy: 3.915 (S_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: -2136.842017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.842017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.208344 (E_RNA) where: Base-Base interactions energy: -1425.163 where: short stacking energy: -632.724 Base-Backbone interact. energy: -3.419 local terms energy: -709.626286 where: bonds (distance) C4'-P energy: -132.393 bonds (distance) P-C4' energy: -127.411 flat angles C4'-P-C4' energy: -152.526 flat angles P-C4'-P energy: -96.240 tors. eta vs tors. theta energy: -201.056 Dist. restrs. and SS energy: 1.366 (S_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: 325 Temperature: 1.050000 Total energy: -2026.870055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.870055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.527148 (E_RNA) where: Base-Base interactions energy: -1351.298 where: short stacking energy: -567.240 Base-Backbone interact. energy: -2.147 local terms energy: -675.082583 where: bonds (distance) C4'-P energy: -130.209 bonds (distance) P-C4' energy: -137.830 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -87.903 tors. eta vs tors. theta energy: -172.304 Dist. restrs. and SS energy: 1.657 (S_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: 325 Temperature: 1.100000 Total energy: -1931.456496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.456496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.408867 (E_RNA) where: Base-Base interactions energy: -1300.661 where: short stacking energy: -556.104 Base-Backbone interact. energy: 0.819 local terms energy: -638.567117 where: bonds (distance) C4'-P energy: -129.050 bonds (distance) P-C4' energy: -122.853 flat angles C4'-P-C4' energy: -144.371 flat angles P-C4'-P energy: -72.199 tors. eta vs tors. theta energy: -170.094 Dist. restrs. and SS energy: 6.952 (S_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: 325 Temperature: 1.150000 Total energy: -1810.134343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.134343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.491165 (E_RNA) where: Base-Base interactions energy: -1215.122 where: short stacking energy: -556.376 Base-Backbone interact. energy: -0.496 local terms energy: -595.872615 where: bonds (distance) C4'-P energy: -95.958 bonds (distance) P-C4' energy: -127.976 flat angles C4'-P-C4' energy: -146.536 flat angles P-C4'-P energy: -76.748 tors. eta vs tors. theta energy: -148.655 Dist. restrs. and SS energy: 1.357 (S_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: 325 Temperature: 1.200000 Total energy: -1696.882600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.882600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.750523 (E_RNA) where: Base-Base interactions energy: -1110.946 where: short stacking energy: -469.573 Base-Backbone interact. energy: -2.831 local terms energy: -585.973642 where: bonds (distance) C4'-P energy: -113.363 bonds (distance) P-C4' energy: -116.536 flat angles C4'-P-C4' energy: -127.349 flat angles P-C4'-P energy: -86.756 tors. eta vs tors. theta energy: -141.970 Dist. restrs. and SS energy: 2.868 (S_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: 325 Temperature: 1.250000 Total energy: -1535.695352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.695352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.867207 (E_RNA) where: Base-Base interactions energy: -1017.186 where: short stacking energy: -427.133 Base-Backbone interact. energy: -5.059 local terms energy: -516.622331 where: bonds (distance) C4'-P energy: -117.408 bonds (distance) P-C4' energy: -105.303 flat angles C4'-P-C4' energy: -116.108 flat angles P-C4'-P energy: -72.441 tors. eta vs tors. theta energy: -105.362 Dist. restrs. and SS energy: 3.172 (S_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: 325 Temperature: 1.300000 Total energy: -1337.812334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.812334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.474729 (E_RNA) where: Base-Base interactions energy: -859.020 where: short stacking energy: -345.308 Base-Backbone interact. energy: -0.737 local terms energy: -482.717781 where: bonds (distance) C4'-P energy: -106.940 bonds (distance) P-C4' energy: -128.732 flat angles C4'-P-C4' energy: -88.981 flat angles P-C4'-P energy: -78.531 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1299.865991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.865991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.840307 (E_RNA) where: Base-Base interactions energy: -858.940 where: short stacking energy: -360.028 Base-Backbone interact. energy: -1.255 local terms energy: -446.645298 where: bonds (distance) C4'-P energy: -104.551 bonds (distance) P-C4' energy: -99.888 flat angles C4'-P-C4' energy: -99.140 flat angles P-C4'-P energy: -70.751 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: 6.974 (S_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: -2515.820686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.820686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.201829 (E_RNA) where: Base-Base interactions energy: -1740.726 where: short stacking energy: -712.846 Base-Backbone interact. energy: 1.486 local terms energy: -784.962401 where: bonds (distance) C4'-P energy: -140.152 bonds (distance) P-C4' energy: -152.672 flat angles C4'-P-C4' energy: -156.716 flat angles P-C4'-P energy: -119.338 tors. eta vs tors. theta energy: -216.084 Dist. restrs. and SS energy: 8.381 (S_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: 326 Temperature: 0.950000 Total energy: -2311.358901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.358901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.617007 (E_RNA) where: Base-Base interactions energy: -1565.669 where: short stacking energy: -667.837 Base-Backbone interact. energy: -5.018 local terms energy: -745.930773 where: bonds (distance) C4'-P energy: -147.544 bonds (distance) P-C4' energy: -134.027 flat angles C4'-P-C4' energy: -150.577 flat angles P-C4'-P energy: -103.421 tors. eta vs tors. theta energy: -210.360 Dist. restrs. and SS energy: 5.258 (S_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: -2167.144262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.144262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.963930 (E_RNA) where: Base-Base interactions energy: -1465.918 where: short stacking energy: -652.081 Base-Backbone interact. energy: -3.208 local terms energy: -699.838183 where: bonds (distance) C4'-P energy: -127.663 bonds (distance) P-C4' energy: -121.360 flat angles C4'-P-C4' energy: -146.556 flat angles P-C4'-P energy: -104.952 tors. eta vs tors. theta energy: -199.306 Dist. restrs. and SS energy: 1.820 (S_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: 326 Temperature: 1.050000 Total energy: -2054.639567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.266744 (E_RNA) where: Base-Base interactions energy: -1374.941 where: short stacking energy: -573.723 Base-Backbone interact. energy: -3.229 local terms energy: -678.097045 where: bonds (distance) C4'-P energy: -127.332 bonds (distance) P-C4' energy: -129.717 flat angles C4'-P-C4' energy: -157.931 flat angles P-C4'-P energy: -92.258 tors. eta vs tors. theta energy: -170.858 Dist. restrs. and SS energy: 1.627 (S_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: 326 Temperature: 1.100000 Total energy: -1955.285736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.285736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.280376 (E_RNA) where: Base-Base interactions energy: -1300.787 where: short stacking energy: -533.757 Base-Backbone interact. energy: 0.643 local terms energy: -660.136419 where: bonds (distance) C4'-P energy: -132.416 bonds (distance) P-C4' energy: -113.487 flat angles C4'-P-C4' energy: -138.951 flat angles P-C4'-P energy: -95.592 tors. eta vs tors. theta energy: -179.690 Dist. restrs. and SS energy: 4.995 (S_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: 326 Temperature: 1.150000 Total energy: -1834.111146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.111146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.722251 (E_RNA) where: Base-Base interactions energy: -1252.641 where: short stacking energy: -520.038 Base-Backbone interact. energy: -1.852 local terms energy: -581.229369 where: bonds (distance) C4'-P energy: -124.112 bonds (distance) P-C4' energy: -114.251 flat angles C4'-P-C4' energy: -125.160 flat angles P-C4'-P energy: -73.112 tors. eta vs tors. theta energy: -144.594 Dist. restrs. and SS energy: 1.611 (S_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: 326 Temperature: 1.200000 Total energy: -1672.334198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.334198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.947753 (E_RNA) where: Base-Base interactions energy: -1110.447 where: short stacking energy: -451.791 Base-Backbone interact. energy: 0.705 local terms energy: -569.205912 where: bonds (distance) C4'-P energy: -116.855 bonds (distance) P-C4' energy: -110.812 flat angles C4'-P-C4' energy: -127.518 flat angles P-C4'-P energy: -88.615 tors. eta vs tors. theta energy: -125.407 Dist. restrs. and SS energy: 6.614 (S_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: 326 Temperature: 1.250000 Total energy: -1466.984920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.984920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.515341 (E_RNA) where: Base-Base interactions energy: -964.946 where: short stacking energy: -405.031 Base-Backbone interact. energy: 0.663 local terms energy: -508.232868 where: bonds (distance) C4'-P energy: -108.222 bonds (distance) P-C4' energy: -108.912 flat angles C4'-P-C4' energy: -125.289 flat angles P-C4'-P energy: -64.479 tors. eta vs tors. theta energy: -101.331 Dist. restrs. and SS energy: 5.530 (S_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: 326 Temperature: 1.300000 Total energy: -1348.867654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.867654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.367124 (E_RNA) where: Base-Base interactions energy: -859.987 where: short stacking energy: -359.410 Base-Backbone interact. energy: 1.646 local terms energy: -499.025636 where: bonds (distance) C4'-P energy: -115.504 bonds (distance) P-C4' energy: -124.590 flat angles C4'-P-C4' energy: -113.569 flat angles P-C4'-P energy: -72.127 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1238.290967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.290967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.276050 (E_RNA) where: Base-Base interactions energy: -787.687 where: short stacking energy: -328.899 Base-Backbone interact. energy: 3.345 local terms energy: -458.934650 where: bonds (distance) C4'-P energy: -132.607 bonds (distance) P-C4' energy: -127.550 flat angles C4'-P-C4' energy: -93.948 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 4.985 (S_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: -2477.994755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.994755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.361637 (E_RNA) where: Base-Base interactions energy: -1709.804 where: short stacking energy: -694.588 Base-Backbone interact. energy: -3.035 local terms energy: -773.523102 where: bonds (distance) C4'-P energy: -136.883 bonds (distance) P-C4' energy: -144.548 flat angles C4'-P-C4' energy: -162.789 flat angles P-C4'-P energy: -106.669 tors. eta vs tors. theta energy: -222.634 Dist. restrs. and SS energy: 8.367 (S_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: 327 Temperature: 0.950000 Total energy: -2324.189868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.189868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.288171 (E_RNA) where: Base-Base interactions energy: -1592.833 where: short stacking energy: -676.245 Base-Backbone interact. energy: -2.692 local terms energy: -733.763692 where: bonds (distance) C4'-P energy: -118.655 bonds (distance) P-C4' energy: -140.981 flat angles C4'-P-C4' energy: -160.806 flat angles P-C4'-P energy: -91.912 tors. eta vs tors. theta energy: -221.411 Dist. restrs. and SS energy: 5.098 (S_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: -2175.518490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.518490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.897088 (E_RNA) where: Base-Base interactions energy: -1471.642 where: short stacking energy: -641.354 Base-Backbone interact. energy: -1.165 local terms energy: -707.090399 where: bonds (distance) C4'-P energy: -128.559 bonds (distance) P-C4' energy: -128.943 flat angles C4'-P-C4' energy: -140.062 flat angles P-C4'-P energy: -108.620 tors. eta vs tors. theta energy: -200.906 Dist. restrs. and SS energy: 4.379 (S_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: 327 Temperature: 1.050000 Total energy: -2059.683908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.683908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.558842 (E_RNA) where: Base-Base interactions energy: -1391.651 where: short stacking energy: -581.494 Base-Backbone interact. energy: -4.184 local terms energy: -665.724482 where: bonds (distance) C4'-P energy: -138.829 bonds (distance) P-C4' energy: -114.367 flat angles C4'-P-C4' energy: -141.433 flat angles P-C4'-P energy: -99.576 tors. eta vs tors. theta energy: -171.519 Dist. restrs. and SS energy: 1.875 (S_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: 327 Temperature: 1.100000 Total energy: -1972.927905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.927905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.577607 (E_RNA) where: Base-Base interactions energy: -1317.822 where: short stacking energy: -547.755 Base-Backbone interact. energy: -3.911 local terms energy: -656.845183 where: bonds (distance) C4'-P energy: -145.689 bonds (distance) P-C4' energy: -123.979 flat angles C4'-P-C4' energy: -151.842 flat angles P-C4'-P energy: -96.137 tors. eta vs tors. theta energy: -139.199 Dist. restrs. and SS energy: 5.650 (S_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: 327 Temperature: 1.150000 Total energy: -1860.183399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.183399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.376324 (E_RNA) where: Base-Base interactions energy: -1215.107 where: short stacking energy: -513.411 Base-Backbone interact. energy: 1.486 local terms energy: -650.756263 where: bonds (distance) C4'-P energy: -136.656 bonds (distance) P-C4' energy: -125.532 flat angles C4'-P-C4' energy: -148.812 flat angles P-C4'-P energy: -103.043 tors. eta vs tors. theta energy: -136.713 Dist. restrs. and SS energy: 4.193 (S_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: 327 Temperature: 1.200000 Total energy: -1677.497040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.497040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.810355 (E_RNA) where: Base-Base interactions energy: -1121.041 where: short stacking energy: -470.053 Base-Backbone interact. energy: -1.813 local terms energy: -558.955979 where: bonds (distance) C4'-P energy: -103.101 bonds (distance) P-C4' energy: -131.450 flat angles C4'-P-C4' energy: -122.716 flat angles P-C4'-P energy: -83.360 tors. eta vs tors. theta energy: -118.328 Dist. restrs. and SS energy: 4.313 (S_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: 327 Temperature: 1.250000 Total energy: -1499.330915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.330915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.840813 (E_RNA) where: Base-Base interactions energy: -978.498 where: short stacking energy: -437.630 Base-Backbone interact. energy: 3.268 local terms energy: -527.610308 where: bonds (distance) C4'-P energy: -111.753 bonds (distance) P-C4' energy: -116.993 flat angles C4'-P-C4' energy: -117.719 flat angles P-C4'-P energy: -80.039 tors. eta vs tors. theta energy: -101.106 Dist. restrs. and SS energy: 3.510 (S_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: 327 Temperature: 1.300000 Total energy: -1334.200296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.200296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.909330 (E_RNA) where: Base-Base interactions energy: -878.372 where: short stacking energy: -362.221 Base-Backbone interact. energy: 7.940 local terms energy: -470.476971 where: bonds (distance) C4'-P energy: -101.197 bonds (distance) P-C4' energy: -114.873 flat angles C4'-P-C4' energy: -99.506 flat angles P-C4'-P energy: -73.291 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1231.467825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.467825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.370510 (E_RNA) where: Base-Base interactions energy: -810.352 where: short stacking energy: -333.458 Base-Backbone interact. energy: 1.559 local terms energy: -440.577636 where: bonds (distance) C4'-P energy: -103.419 bonds (distance) P-C4' energy: -123.709 flat angles C4'-P-C4' energy: -107.952 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 17.903 (S_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: -2498.942741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.942741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.758573 (E_RNA) where: Base-Base interactions energy: -1749.214 where: short stacking energy: -734.293 Base-Backbone interact. energy: -3.455 local terms energy: -754.089678 where: bonds (distance) C4'-P energy: -135.555 bonds (distance) P-C4' energy: -134.976 flat angles C4'-P-C4' energy: -148.167 flat angles P-C4'-P energy: -114.890 tors. eta vs tors. theta energy: -220.503 Dist. restrs. and SS energy: 7.816 (S_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: 328 Temperature: 0.950000 Total energy: -2321.801571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.801571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.844082 (E_RNA) where: Base-Base interactions energy: -1579.397 where: short stacking energy: -685.635 Base-Backbone interact. energy: -1.699 local terms energy: -745.748187 where: bonds (distance) C4'-P energy: -135.172 bonds (distance) P-C4' energy: -121.806 flat angles C4'-P-C4' energy: -167.456 flat angles P-C4'-P energy: -108.525 tors. eta vs tors. theta energy: -212.788 Dist. restrs. and SS energy: 5.043 (S_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: -2200.203109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.203109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.068439 (E_RNA) where: Base-Base interactions energy: -1467.052 where: short stacking energy: -623.946 Base-Backbone interact. energy: -2.463 local terms energy: -734.552799 where: bonds (distance) C4'-P energy: -132.908 bonds (distance) P-C4' energy: -128.135 flat angles C4'-P-C4' energy: -157.406 flat angles P-C4'-P energy: -117.454 tors. eta vs tors. theta energy: -198.651 Dist. restrs. and SS energy: 3.865 (S_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: 328 Temperature: 1.050000 Total energy: -2071.481110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.481110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.149497 (E_RNA) where: Base-Base interactions energy: -1383.715 where: short stacking energy: -615.360 Base-Backbone interact. energy: -3.731 local terms energy: -685.704290 where: bonds (distance) C4'-P energy: -124.110 bonds (distance) P-C4' energy: -129.402 flat angles C4'-P-C4' energy: -153.122 flat angles P-C4'-P energy: -88.859 tors. eta vs tors. theta energy: -190.211 Dist. restrs. and SS energy: 1.668 (S_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: 328 Temperature: 1.100000 Total energy: -1937.447730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.447730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.101645 (E_RNA) where: Base-Base interactions energy: -1338.084 where: short stacking energy: -566.885 Base-Backbone interact. energy: -0.335 local terms energy: -606.682954 where: bonds (distance) C4'-P energy: -113.751 bonds (distance) P-C4' energy: -126.384 flat angles C4'-P-C4' energy: -138.082 flat angles P-C4'-P energy: -78.693 tors. eta vs tors. theta energy: -149.773 Dist. restrs. and SS energy: 7.654 (S_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: 328 Temperature: 1.150000 Total energy: -1833.037972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.037972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.018367 (E_RNA) where: Base-Base interactions energy: -1250.706 where: short stacking energy: -478.345 Base-Backbone interact. energy: 1.610 local terms energy: -585.922476 where: bonds (distance) C4'-P energy: -124.083 bonds (distance) P-C4' energy: -108.623 flat angles C4'-P-C4' energy: -121.352 flat angles P-C4'-P energy: -96.113 tors. eta vs tors. theta energy: -135.752 Dist. restrs. and SS energy: 1.980 (S_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: 328 Temperature: 1.200000 Total energy: -1732.168963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.168963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.232185 (E_RNA) where: Base-Base interactions energy: -1156.523 where: short stacking energy: -501.753 Base-Backbone interact. energy: -4.574 local terms energy: -576.135386 where: bonds (distance) C4'-P energy: -126.801 bonds (distance) P-C4' energy: -104.936 flat angles C4'-P-C4' energy: -135.817 flat angles P-C4'-P energy: -70.913 tors. eta vs tors. theta energy: -137.668 Dist. restrs. and SS energy: 5.063 (S_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: 328 Temperature: 1.250000 Total energy: -1499.902737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.902737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.708619 (E_RNA) where: Base-Base interactions energy: -985.561 where: short stacking energy: -432.618 Base-Backbone interact. energy: 1.480 local terms energy: -523.628020 where: bonds (distance) C4'-P energy: -101.293 bonds (distance) P-C4' energy: -106.511 flat angles C4'-P-C4' energy: -123.529 flat angles P-C4'-P energy: -85.922 tors. eta vs tors. theta energy: -106.373 Dist. restrs. and SS energy: 7.806 (S_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: 328 Temperature: 1.300000 Total energy: -1341.059488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.059488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.437149 (E_RNA) where: Base-Base interactions energy: -862.565 where: short stacking energy: -354.061 Base-Backbone interact. energy: -1.901 local terms energy: -489.970937 where: bonds (distance) C4'-P energy: -109.331 bonds (distance) P-C4' energy: -130.927 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -75.629 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 13.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1234.421261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.421261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.910294 (E_RNA) where: Base-Base interactions energy: -761.369 where: short stacking energy: -325.389 Base-Backbone interact. energy: 2.920 local terms energy: -489.460989 where: bonds (distance) C4'-P energy: -101.364 bonds (distance) P-C4' energy: -119.708 flat angles C4'-P-C4' energy: -123.926 flat angles P-C4'-P energy: -79.426 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 13.489 (S_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: -2505.251121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.251121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.163852 (E_RNA) where: Base-Base interactions energy: -1750.112 where: short stacking energy: -719.371 Base-Backbone interact. energy: -1.804 local terms energy: -762.248599 where: bonds (distance) C4'-P energy: -149.879 bonds (distance) P-C4' energy: -148.101 flat angles C4'-P-C4' energy: -156.138 flat angles P-C4'-P energy: -93.174 tors. eta vs tors. theta energy: -214.955 Dist. restrs. and SS energy: 8.913 (S_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: 329 Temperature: 0.950000 Total energy: -2299.078009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.078009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.155269 (E_RNA) where: Base-Base interactions energy: -1546.459 where: short stacking energy: -654.054 Base-Backbone interact. energy: -2.939 local terms energy: -754.756766 where: bonds (distance) C4'-P energy: -132.681 bonds (distance) P-C4' energy: -142.863 flat angles C4'-P-C4' energy: -167.059 flat angles P-C4'-P energy: -104.270 tors. eta vs tors. theta energy: -207.884 Dist. restrs. and SS energy: 5.077 (S_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: -2141.859338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.859338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.075990 (E_RNA) where: Base-Base interactions energy: -1414.112 where: short stacking energy: -616.948 Base-Backbone interact. energy: 0.815 local terms energy: -733.779158 where: bonds (distance) C4'-P energy: -149.309 bonds (distance) P-C4' energy: -134.773 flat angles C4'-P-C4' energy: -142.876 flat angles P-C4'-P energy: -111.235 tors. eta vs tors. theta energy: -195.586 Dist. restrs. and SS energy: 5.217 (S_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: 329 Temperature: 1.050000 Total energy: -2035.027276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.027276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.845722 (E_RNA) where: Base-Base interactions energy: -1410.173 where: short stacking energy: -608.076 Base-Backbone interact. energy: -1.927 local terms energy: -625.746165 where: bonds (distance) C4'-P energy: -107.285 bonds (distance) P-C4' energy: -130.100 flat angles C4'-P-C4' energy: -139.996 flat angles P-C4'-P energy: -76.116 tors. eta vs tors. theta energy: -172.248 Dist. restrs. and SS energy: 2.818 (S_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: 329 Temperature: 1.100000 Total energy: -1984.137552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.137552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.927268 (E_RNA) where: Base-Base interactions energy: -1354.376 where: short stacking energy: -559.774 Base-Backbone interact. energy: 0.688 local terms energy: -637.239724 where: bonds (distance) C4'-P energy: -128.806 bonds (distance) P-C4' energy: -152.439 flat angles C4'-P-C4' energy: -131.240 flat angles P-C4'-P energy: -74.346 tors. eta vs tors. theta energy: -150.408 Dist. restrs. and SS energy: 6.790 (S_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: 329 Temperature: 1.150000 Total energy: -1884.603624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.603624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.447404 (E_RNA) where: Base-Base interactions energy: -1243.341 where: short stacking energy: -530.006 Base-Backbone interact. energy: -1.932 local terms energy: -641.175154 where: bonds (distance) C4'-P energy: -124.637 bonds (distance) P-C4' energy: -114.247 flat angles C4'-P-C4' energy: -142.398 flat angles P-C4'-P energy: -94.657 tors. eta vs tors. theta energy: -165.236 Dist. restrs. and SS energy: 1.844 (S_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: 329 Temperature: 1.200000 Total energy: -1732.105882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.105882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.075773 (E_RNA) where: Base-Base interactions energy: -1134.988 where: short stacking energy: -496.058 Base-Backbone interact. energy: 1.837 local terms energy: -601.924404 where: bonds (distance) C4'-P energy: -97.493 bonds (distance) P-C4' energy: -128.256 flat angles C4'-P-C4' energy: -151.072 flat angles P-C4'-P energy: -80.194 tors. eta vs tors. theta energy: -144.909 Dist. restrs. and SS energy: 2.970 (S_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: 329 Temperature: 1.250000 Total energy: -1509.085999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.085999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.907113 (E_RNA) where: Base-Base interactions energy: -932.098 where: short stacking energy: -406.629 Base-Backbone interact. energy: 3.682 local terms energy: -586.491838 where: bonds (distance) C4'-P energy: -120.332 bonds (distance) P-C4' energy: -124.595 flat angles C4'-P-C4' energy: -135.575 flat angles P-C4'-P energy: -101.902 tors. eta vs tors. theta energy: -104.088 Dist. restrs. and SS energy: 5.821 (S_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: 329 Temperature: 1.300000 Total energy: -1317.049346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.049346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.827996 (E_RNA) where: Base-Base interactions energy: -827.416 where: short stacking energy: -359.569 Base-Backbone interact. energy: -3.142 local terms energy: -495.269392 where: bonds (distance) C4'-P energy: -118.806 bonds (distance) P-C4' energy: -101.421 flat angles C4'-P-C4' energy: -116.316 flat angles P-C4'-P energy: -71.324 tors. eta vs tors. theta energy: -87.404 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1177.994885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.994885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.749912 (E_RNA) where: Base-Base interactions energy: -760.168 where: short stacking energy: -315.927 Base-Backbone interact. energy: 0.762 local terms energy: -438.344026 where: bonds (distance) C4'-P energy: -113.496 bonds (distance) P-C4' energy: -99.894 flat angles C4'-P-C4' energy: -119.090 flat angles P-C4'-P energy: -65.642 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 19.755 (S_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: -2481.533621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.533621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.952685 (E_RNA) where: Base-Base interactions energy: -1703.861 where: short stacking energy: -693.916 Base-Backbone interact. energy: 4.656 local terms energy: -791.747827 where: bonds (distance) C4'-P energy: -138.259 bonds (distance) P-C4' energy: -153.913 flat angles C4'-P-C4' energy: -164.864 flat angles P-C4'-P energy: -113.292 tors. eta vs tors. theta energy: -221.419 Dist. restrs. and SS energy: 9.419 (S_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: 330 Temperature: 0.950000 Total energy: -2322.533960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.533960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.106161 (E_RNA) where: Base-Base interactions energy: -1605.629 where: short stacking energy: -691.523 Base-Backbone interact. energy: -5.409 local terms energy: -715.068635 where: bonds (distance) C4'-P energy: -142.752 bonds (distance) P-C4' energy: -122.638 flat angles C4'-P-C4' energy: -141.485 flat angles P-C4'-P energy: -104.725 tors. eta vs tors. theta energy: -203.468 Dist. restrs. and SS energy: 3.572 (S_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: -2135.110400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.110400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.167709 (E_RNA) where: Base-Base interactions energy: -1430.697 where: short stacking energy: -640.999 Base-Backbone interact. energy: -2.338 local terms energy: -706.132171 where: bonds (distance) C4'-P energy: -125.451 bonds (distance) P-C4' energy: -140.844 flat angles C4'-P-C4' energy: -129.763 flat angles P-C4'-P energy: -99.487 tors. eta vs tors. theta energy: -210.587 Dist. restrs. and SS energy: 4.057 (S_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: 330 Temperature: 1.050000 Total energy: -2049.492341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.492341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.499556 (E_RNA) where: Base-Base interactions energy: -1383.114 where: short stacking energy: -561.747 Base-Backbone interact. energy: -0.919 local terms energy: -666.466608 where: bonds (distance) C4'-P energy: -141.293 bonds (distance) P-C4' energy: -121.367 flat angles C4'-P-C4' energy: -148.628 flat angles P-C4'-P energy: -87.676 tors. eta vs tors. theta energy: -167.503 Dist. restrs. and SS energy: 1.007 (S_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: 330 Temperature: 1.100000 Total energy: -2008.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.057810 (E_RNA) where: Base-Base interactions energy: -1387.155 where: short stacking energy: -557.991 Base-Backbone interact. energy: -5.230 local terms energy: -622.673056 where: bonds (distance) C4'-P energy: -121.864 bonds (distance) P-C4' energy: -136.273 flat angles C4'-P-C4' energy: -147.408 flat angles P-C4'-P energy: -54.871 tors. eta vs tors. theta energy: -162.257 Dist. restrs. and SS energy: 6.984 (S_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: 330 Temperature: 1.150000 Total energy: -1838.801400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.801400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.541106 (E_RNA) where: Base-Base interactions energy: -1242.025 where: short stacking energy: -539.309 Base-Backbone interact. energy: -0.744 local terms energy: -597.771627 where: bonds (distance) C4'-P energy: -117.788 bonds (distance) P-C4' energy: -129.779 flat angles C4'-P-C4' energy: -119.423 flat angles P-C4'-P energy: -89.202 tors. eta vs tors. theta energy: -141.580 Dist. restrs. and SS energy: 1.740 (S_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: 330 Temperature: 1.200000 Total energy: -1625.885811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.885811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.432351 (E_RNA) where: Base-Base interactions energy: -1033.897 where: short stacking energy: -463.070 Base-Backbone interact. energy: -0.737 local terms energy: -593.798929 where: bonds (distance) C4'-P energy: -128.648 bonds (distance) P-C4' energy: -123.820 flat angles C4'-P-C4' energy: -136.291 flat angles P-C4'-P energy: -90.520 tors. eta vs tors. theta energy: -114.520 Dist. restrs. and SS energy: 2.547 (S_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: 330 Temperature: 1.250000 Total energy: -1486.178025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.178025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.850027 (E_RNA) where: Base-Base interactions energy: -952.995 where: short stacking energy: -419.181 Base-Backbone interact. energy: 1.482 local terms energy: -544.337268 where: bonds (distance) C4'-P energy: -116.625 bonds (distance) P-C4' energy: -139.061 flat angles C4'-P-C4' energy: -108.527 flat angles P-C4'-P energy: -81.512 tors. eta vs tors. theta energy: -98.612 Dist. restrs. and SS energy: 9.672 (S_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: 330 Temperature: 1.300000 Total energy: -1317.993119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.993119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.351815 (E_RNA) where: Base-Base interactions energy: -870.227 where: short stacking energy: -357.849 Base-Backbone interact. energy: 4.133 local terms energy: -461.257589 where: bonds (distance) C4'-P energy: -113.223 bonds (distance) P-C4' energy: -122.286 flat angles C4'-P-C4' energy: -109.313 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1248.092472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.092472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.105402 (E_RNA) where: Base-Base interactions energy: -816.667 where: short stacking energy: -341.959 Base-Backbone interact. energy: 3.697 local terms energy: -446.135114 where: bonds (distance) C4'-P energy: -83.705 bonds (distance) P-C4' energy: -119.315 flat angles C4'-P-C4' energy: -101.853 flat angles P-C4'-P energy: -67.732 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: 11.013 (S_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: -2454.976022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.976022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.469284 (E_RNA) where: Base-Base interactions energy: -1661.201 where: short stacking energy: -693.425 Base-Backbone interact. energy: -4.076 local terms energy: -798.192629 where: bonds (distance) C4'-P energy: -156.000 bonds (distance) P-C4' energy: -133.403 flat angles C4'-P-C4' energy: -155.277 flat angles P-C4'-P energy: -133.220 tors. eta vs tors. theta energy: -220.292 Dist. restrs. and SS energy: 8.493 (S_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: 331 Temperature: 0.950000 Total energy: -2322.595437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.595437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.415084 (E_RNA) where: Base-Base interactions energy: -1584.849 where: short stacking energy: -671.380 Base-Backbone interact. energy: -6.136 local terms energy: -735.429634 where: bonds (distance) C4'-P energy: -132.148 bonds (distance) P-C4' energy: -129.839 flat angles C4'-P-C4' energy: -153.647 flat angles P-C4'-P energy: -110.788 tors. eta vs tors. theta energy: -209.009 Dist. restrs. and SS energy: 3.820 (S_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: -2149.780624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.780624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.730879 (E_RNA) where: Base-Base interactions energy: -1472.732 where: short stacking energy: -646.386 Base-Backbone interact. energy: 1.668 local terms energy: -682.666504 where: bonds (distance) C4'-P energy: -119.128 bonds (distance) P-C4' energy: -132.148 flat angles C4'-P-C4' energy: -151.583 flat angles P-C4'-P energy: -87.506 tors. eta vs tors. theta energy: -192.302 Dist. restrs. and SS energy: 3.950 (S_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: -2066.306426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.306426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.440804 (E_RNA) where: Base-Base interactions energy: -1349.685 where: short stacking energy: -585.898 Base-Backbone interact. energy: -1.280 local terms energy: -717.475945 where: bonds (distance) C4'-P energy: -145.564 bonds (distance) P-C4' energy: -146.627 flat angles C4'-P-C4' energy: -154.020 flat angles P-C4'-P energy: -89.377 tors. eta vs tors. theta energy: -181.889 Dist. restrs. and SS energy: 2.134 (S_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: 331 Temperature: 1.100000 Total energy: -1962.820038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.820038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.791294 (E_RNA) where: Base-Base interactions energy: -1331.906 where: short stacking energy: -530.995 Base-Backbone interact. energy: -5.107 local terms energy: -631.778416 where: bonds (distance) C4'-P energy: -117.011 bonds (distance) P-C4' energy: -133.137 flat angles C4'-P-C4' energy: -138.878 flat angles P-C4'-P energy: -81.539 tors. eta vs tors. theta energy: -161.213 Dist. restrs. and SS energy: 5.971 (S_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: 331 Temperature: 1.150000 Total energy: -1821.831455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.831455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.924489 (E_RNA) where: Base-Base interactions energy: -1211.170 where: short stacking energy: -519.530 Base-Backbone interact. energy: -3.771 local terms energy: -609.983576 where: bonds (distance) C4'-P energy: -104.915 bonds (distance) P-C4' energy: -120.792 flat angles C4'-P-C4' energy: -130.153 flat angles P-C4'-P energy: -105.093 tors. eta vs tors. theta energy: -149.031 Dist. restrs. and SS energy: 3.093 (S_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: 331 Temperature: 1.200000 Total energy: -1637.203092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.203092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.023803 (E_RNA) where: Base-Base interactions energy: -1057.633 where: short stacking energy: -475.356 Base-Backbone interact. energy: 1.751 local terms energy: -586.141237 where: bonds (distance) C4'-P energy: -120.746 bonds (distance) P-C4' energy: -122.938 flat angles C4'-P-C4' energy: -119.909 flat angles P-C4'-P energy: -79.320 tors. eta vs tors. theta energy: -143.229 Dist. restrs. and SS energy: 4.821 (S_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: 331 Temperature: 1.250000 Total energy: -1520.868363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.868363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.769231 (E_RNA) where: Base-Base interactions energy: -972.416 where: short stacking energy: -418.894 Base-Backbone interact. energy: 2.939 local terms energy: -560.291755 where: bonds (distance) C4'-P energy: -117.440 bonds (distance) P-C4' energy: -119.073 flat angles C4'-P-C4' energy: -126.757 flat angles P-C4'-P energy: -81.919 tors. eta vs tors. theta energy: -115.104 Dist. restrs. and SS energy: 8.901 (S_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: 331 Temperature: 1.300000 Total energy: -1323.614149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.614149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.179357 (E_RNA) where: Base-Base interactions energy: -893.833 where: short stacking energy: -391.550 Base-Backbone interact. energy: 0.375 local terms energy: -439.721734 where: bonds (distance) C4'-P energy: -105.452 bonds (distance) P-C4' energy: -113.958 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -86.462 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1199.188962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.188962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.089003 (E_RNA) where: Base-Base interactions energy: -783.802 where: short stacking energy: -340.931 Base-Backbone interact. energy: -2.242 local terms energy: -431.045483 where: bonds (distance) C4'-P energy: -93.223 bonds (distance) P-C4' energy: -115.638 flat angles C4'-P-C4' energy: -118.807 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: 17.900 (S_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: -2445.083713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.083713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.520488 (E_RNA) where: Base-Base interactions energy: -1694.089 where: short stacking energy: -675.359 Base-Backbone interact. energy: -5.199 local terms energy: -753.232861 where: bonds (distance) C4'-P energy: -128.832 bonds (distance) P-C4' energy: -136.194 flat angles C4'-P-C4' energy: -168.545 flat angles P-C4'-P energy: -103.184 tors. eta vs tors. theta energy: -216.478 Dist. restrs. and SS energy: 7.437 (S_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: 332 Temperature: 0.950000 Total energy: -2325.193749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.193749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.069366 (E_RNA) where: Base-Base interactions energy: -1586.020 where: short stacking energy: -678.378 Base-Backbone interact. energy: -2.059 local terms energy: -740.990050 where: bonds (distance) C4'-P energy: -132.306 bonds (distance) P-C4' energy: -143.553 flat angles C4'-P-C4' energy: -156.728 flat angles P-C4'-P energy: -98.150 tors. eta vs tors. theta energy: -210.253 Dist. restrs. and SS energy: 3.876 (S_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: -2166.048653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.048653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.933073 (E_RNA) where: Base-Base interactions energy: -1475.050 where: short stacking energy: -651.350 Base-Backbone interact. energy: -5.226 local terms energy: -689.657190 where: bonds (distance) C4'-P energy: -125.807 bonds (distance) P-C4' energy: -125.605 flat angles C4'-P-C4' energy: -148.157 flat angles P-C4'-P energy: -94.449 tors. eta vs tors. theta energy: -195.640 Dist. restrs. and SS energy: 3.884 (S_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: -2070.048432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.048432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.399415 (E_RNA) where: Base-Base interactions energy: -1401.654 where: short stacking energy: -593.848 Base-Backbone interact. energy: -5.393 local terms energy: -664.352831 where: bonds (distance) C4'-P energy: -127.964 bonds (distance) P-C4' energy: -126.468 flat angles C4'-P-C4' energy: -138.886 flat angles P-C4'-P energy: -89.668 tors. eta vs tors. theta energy: -181.367 Dist. restrs. and SS energy: 1.351 (S_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: 332 Temperature: 1.100000 Total energy: -1977.706724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.706724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.987636 (E_RNA) where: Base-Base interactions energy: -1359.694 where: short stacking energy: -554.117 Base-Backbone interact. energy: 0.792 local terms energy: -626.085729 where: bonds (distance) C4'-P energy: -129.786 bonds (distance) P-C4' energy: -105.720 flat angles C4'-P-C4' energy: -136.605 flat angles P-C4'-P energy: -98.178 tors. eta vs tors. theta energy: -155.798 Dist. restrs. and SS energy: 7.281 (S_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: 332 Temperature: 1.150000 Total energy: -1764.362588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.362588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.132576 (E_RNA) where: Base-Base interactions energy: -1202.585 where: short stacking energy: -510.849 Base-Backbone interact. energy: 1.056 local terms energy: -564.603571 where: bonds (distance) C4'-P energy: -104.547 bonds (distance) P-C4' energy: -108.647 flat angles C4'-P-C4' energy: -141.825 flat angles P-C4'-P energy: -79.383 tors. eta vs tors. theta energy: -130.201 Dist. restrs. and SS energy: 1.770 (S_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: 332 Temperature: 1.200000 Total energy: -1655.506448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.506448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.704703 (E_RNA) where: Base-Base interactions energy: -1088.925 where: short stacking energy: -461.219 Base-Backbone interact. energy: -1.656 local terms energy: -570.123437 where: bonds (distance) C4'-P energy: -127.888 bonds (distance) P-C4' energy: -124.204 flat angles C4'-P-C4' energy: -116.646 flat angles P-C4'-P energy: -75.786 tors. eta vs tors. theta energy: -125.599 Dist. restrs. and SS energy: 5.198 (S_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: 332 Temperature: 1.250000 Total energy: -1502.527334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.527334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.270935 (E_RNA) where: Base-Base interactions energy: -987.259 where: short stacking energy: -423.473 Base-Backbone interact. energy: -0.697 local terms energy: -521.315689 where: bonds (distance) C4'-P energy: -132.715 bonds (distance) P-C4' energy: -107.022 flat angles C4'-P-C4' energy: -128.157 flat angles P-C4'-P energy: -55.176 tors. eta vs tors. theta energy: -98.246 Dist. restrs. and SS energy: 6.744 (S_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: 332 Temperature: 1.300000 Total energy: -1340.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.548642 (E_RNA) where: Base-Base interactions energy: -879.919 where: short stacking energy: -364.929 Base-Backbone interact. energy: -0.433 local terms energy: -467.197051 where: bonds (distance) C4'-P energy: -96.930 bonds (distance) P-C4' energy: -118.116 flat angles C4'-P-C4' energy: -130.733 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -71.700 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1155.937001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.937001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.364624 (E_RNA) where: Base-Base interactions energy: -741.781 where: short stacking energy: -330.059 Base-Backbone interact. energy: 1.659 local terms energy: -439.242756 where: bonds (distance) C4'-P energy: -94.487 bonds (distance) P-C4' energy: -119.060 flat angles C4'-P-C4' energy: -105.296 flat angles P-C4'-P energy: -67.926 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 23.428 (S_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: -2452.143959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.042991 (E_RNA) where: Base-Base interactions energy: -1690.497 where: short stacking energy: -701.342 Base-Backbone interact. energy: -4.964 local terms energy: -765.582456 where: bonds (distance) C4'-P energy: -154.718 bonds (distance) P-C4' energy: -140.143 flat angles C4'-P-C4' energy: -156.179 flat angles P-C4'-P energy: -108.309 tors. eta vs tors. theta energy: -206.233 Dist. restrs. and SS energy: 8.899 (S_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: 333 Temperature: 0.950000 Total energy: -2311.097612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.097612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.676411 (E_RNA) where: Base-Base interactions energy: -1572.306 where: short stacking energy: -685.386 Base-Backbone interact. energy: -1.875 local terms energy: -742.494955 where: bonds (distance) C4'-P energy: -138.793 bonds (distance) P-C4' energy: -138.281 flat angles C4'-P-C4' energy: -141.049 flat angles P-C4'-P energy: -111.662 tors. eta vs tors. theta energy: -212.710 Dist. restrs. and SS energy: 5.579 (S_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: -2212.219785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.219785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.870045 (E_RNA) where: Base-Base interactions energy: -1488.913 where: short stacking energy: -661.503 Base-Backbone interact. energy: -2.415 local terms energy: -724.542086 where: bonds (distance) C4'-P energy: -131.107 bonds (distance) P-C4' energy: -131.997 flat angles C4'-P-C4' energy: -161.022 flat angles P-C4'-P energy: -94.818 tors. eta vs tors. theta energy: -205.599 Dist. restrs. and SS energy: 3.650 (S_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: -2040.806324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.806324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.284784 (E_RNA) where: Base-Base interactions energy: -1359.885 where: short stacking energy: -573.209 Base-Backbone interact. energy: -2.083 local terms energy: -680.317247 where: bonds (distance) C4'-P energy: -122.942 bonds (distance) P-C4' energy: -130.969 flat angles C4'-P-C4' energy: -152.568 flat angles P-C4'-P energy: -106.933 tors. eta vs tors. theta energy: -166.906 Dist. restrs. and SS energy: 1.478 (S_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: 333 Temperature: 1.100000 Total energy: -1953.511054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.511054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.777256 (E_RNA) where: Base-Base interactions energy: -1334.270 where: short stacking energy: -523.591 Base-Backbone interact. energy: 6.149 local terms energy: -633.655464 where: bonds (distance) C4'-P energy: -128.444 bonds (distance) P-C4' energy: -113.968 flat angles C4'-P-C4' energy: -137.095 flat angles P-C4'-P energy: -101.808 tors. eta vs tors. theta energy: -152.340 Dist. restrs. and SS energy: 8.266 (S_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: 333 Temperature: 1.150000 Total energy: -1744.355468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.355468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.855784 (E_RNA) where: Base-Base interactions energy: -1112.017 where: short stacking energy: -505.728 Base-Backbone interact. energy: -4.752 local terms energy: -630.087740 where: bonds (distance) C4'-P energy: -131.993 bonds (distance) P-C4' energy: -126.037 flat angles C4'-P-C4' energy: -139.997 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -148.114 Dist. restrs. and SS energy: 2.500 (S_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: 333 Temperature: 1.200000 Total energy: -1713.490581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.490581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.520202 (E_RNA) where: Base-Base interactions energy: -1162.864 where: short stacking energy: -470.690 Base-Backbone interact. energy: -0.441 local terms energy: -552.215525 where: bonds (distance) C4'-P energy: -109.472 bonds (distance) P-C4' energy: -111.376 flat angles C4'-P-C4' energy: -134.118 flat angles P-C4'-P energy: -82.439 tors. eta vs tors. theta energy: -114.810 Dist. restrs. and SS energy: 2.030 (S_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: 333 Temperature: 1.250000 Total energy: -1518.485405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.485405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.604073 (E_RNA) where: Base-Base interactions energy: -970.823 where: short stacking energy: -380.251 Base-Backbone interact. energy: -2.748 local terms energy: -550.032860 where: bonds (distance) C4'-P energy: -120.253 bonds (distance) P-C4' energy: -127.585 flat angles C4'-P-C4' energy: -131.714 flat angles P-C4'-P energy: -82.967 tors. eta vs tors. theta energy: -87.514 Dist. restrs. and SS energy: 5.119 (S_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: 333 Temperature: 1.300000 Total energy: -1354.218558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.218558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.219473 (E_RNA) where: Base-Base interactions energy: -899.476 where: short stacking energy: -400.410 Base-Backbone interact. energy: -2.129 local terms energy: -468.614408 where: bonds (distance) C4'-P energy: -80.099 bonds (distance) P-C4' energy: -112.390 flat angles C4'-P-C4' energy: -118.182 flat angles P-C4'-P energy: -65.013 tors. eta vs tors. theta energy: -92.930 Dist. restrs. and SS energy: 16.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1188.649228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.649228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.557557 (E_RNA) where: Base-Base interactions energy: -764.560 where: short stacking energy: -286.981 Base-Backbone interact. energy: -0.253 local terms energy: -431.745504 where: bonds (distance) C4'-P energy: -110.118 bonds (distance) P-C4' energy: -99.321 flat angles C4'-P-C4' energy: -115.781 flat angles P-C4'-P energy: -55.397 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 7.908 (S_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: 334 Temperature: 0.900000 Total energy: -2466.993538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.993538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.518025 (E_RNA) where: Base-Base interactions energy: -1713.339 where: short stacking energy: -677.118 Base-Backbone interact. energy: -2.469 local terms energy: -759.709899 where: bonds (distance) C4'-P energy: -147.066 bonds (distance) P-C4' energy: -145.225 flat angles C4'-P-C4' energy: -149.483 flat angles P-C4'-P energy: -107.416 tors. eta vs tors. theta energy: -210.520 Dist. restrs. and SS energy: 8.524 (S_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: 334 Temperature: 0.950000 Total energy: -2354.615216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.615216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.492752 (E_RNA) where: Base-Base interactions energy: -1624.893 where: short stacking energy: -684.746 Base-Backbone interact. energy: -1.623 local terms energy: -732.976882 where: bonds (distance) C4'-P energy: -130.650 bonds (distance) P-C4' energy: -138.925 flat angles C4'-P-C4' energy: -158.755 flat angles P-C4'-P energy: -96.953 tors. eta vs tors. theta energy: -207.694 Dist. restrs. and SS energy: 4.878 (S_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: 334 Temperature: 1.000000 Total energy: -2185.807324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.807324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.424372 (E_RNA) where: Base-Base interactions energy: -1474.648 where: short stacking energy: -643.123 Base-Backbone interact. energy: -2.853 local terms energy: -712.923475 where: bonds (distance) C4'-P energy: -134.166 bonds (distance) P-C4' energy: -136.540 flat angles C4'-P-C4' energy: -141.457 flat angles P-C4'-P energy: -99.592 tors. eta vs tors. theta energy: -201.169 Dist. restrs. and SS energy: 4.617 (S_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: 334 Temperature: 1.050000 Total energy: -2074.591242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.591242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.930019 (E_RNA) where: Base-Base interactions energy: -1412.623 where: short stacking energy: -607.064 Base-Backbone interact. energy: -1.841 local terms energy: -664.465454 where: bonds (distance) C4'-P energy: -120.744 bonds (distance) P-C4' energy: -131.372 flat angles C4'-P-C4' energy: -140.538 flat angles P-C4'-P energy: -94.556 tors. eta vs tors. theta energy: -177.256 Dist. restrs. and SS energy: 4.339 (S_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: 334 Temperature: 1.100000 Total energy: -1957.719214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.719214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.849253 (E_RNA) where: Base-Base interactions energy: -1372.359 where: short stacking energy: -565.422 Base-Backbone interact. energy: -1.596 local terms energy: -597.894377 where: bonds (distance) C4'-P energy: -122.290 bonds (distance) P-C4' energy: -101.627 flat angles C4'-P-C4' energy: -138.035 flat angles P-C4'-P energy: -84.912 tors. eta vs tors. theta energy: -151.030 Dist. restrs. and SS energy: 14.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1725.549949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.549949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.044636 (E_RNA) where: Base-Base interactions energy: -1159.142 where: short stacking energy: -513.550 Base-Backbone interact. energy: -0.856 local terms energy: -569.046849 where: bonds (distance) C4'-P energy: -111.509 bonds (distance) P-C4' energy: -121.551 flat angles C4'-P-C4' energy: -121.818 flat angles P-C4'-P energy: -67.464 tors. eta vs tors. theta energy: -146.705 Dist. restrs. and SS energy: 3.495 (S_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: -1699.326176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.326176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.824534 (E_RNA) where: Base-Base interactions energy: -1155.625 where: short stacking energy: -456.185 Base-Backbone interact. energy: 3.126 local terms energy: -550.325531 where: bonds (distance) C4'-P energy: -130.615 bonds (distance) P-C4' energy: -109.441 flat angles C4'-P-C4' energy: -127.840 flat angles P-C4'-P energy: -73.483 tors. eta vs tors. theta energy: -108.945 Dist. restrs. and SS energy: 3.498 (S_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: 334 Temperature: 1.250000 Total energy: -1483.281968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.281968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.739307 (E_RNA) where: Base-Base interactions energy: -946.875 where: short stacking energy: -422.131 Base-Backbone interact. energy: -0.769 local terms energy: -543.095980 where: bonds (distance) C4'-P energy: -115.392 bonds (distance) P-C4' energy: -112.546 flat angles C4'-P-C4' energy: -130.623 flat angles P-C4'-P energy: -76.794 tors. eta vs tors. theta energy: -107.741 Dist. restrs. and SS energy: 7.457 (S_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: 334 Temperature: 1.300000 Total energy: -1320.444089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.444089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.196451 (E_RNA) where: Base-Base interactions energy: -860.458 where: short stacking energy: -372.518 Base-Backbone interact. energy: -1.649 local terms energy: -471.090183 where: bonds (distance) C4'-P energy: -119.026 bonds (distance) P-C4' energy: -98.567 flat angles C4'-P-C4' energy: -113.499 flat angles P-C4'-P energy: -56.875 tors. eta vs tors. theta energy: -83.124 Dist. restrs. and SS energy: 12.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1197.031271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.031271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.294837 (E_RNA) where: Base-Base interactions energy: -767.366 where: short stacking energy: -335.945 Base-Backbone interact. energy: 2.390 local terms energy: -445.318646 where: bonds (distance) C4'-P energy: -95.223 bonds (distance) P-C4' energy: -114.914 flat angles C4'-P-C4' energy: -108.771 flat angles P-C4'-P energy: -57.844 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: 13.264 (S_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: 335 Temperature: 0.900000 Total energy: -2444.746316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.746316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.540499 (E_RNA) where: Base-Base interactions energy: -1713.547 where: short stacking energy: -698.002 Base-Backbone interact. energy: -4.096 local terms energy: -736.897986 where: bonds (distance) C4'-P energy: -131.072 bonds (distance) P-C4' energy: -139.132 flat angles C4'-P-C4' energy: -148.111 flat angles P-C4'-P energy: -110.358 tors. eta vs tors. theta energy: -208.225 Dist. restrs. and SS energy: 9.794 (S_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: 335 Temperature: 0.950000 Total energy: -2343.155736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.155736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.797868 (E_RNA) where: Base-Base interactions energy: -1598.473 where: short stacking energy: -676.081 Base-Backbone interact. energy: -5.986 local terms energy: -744.339228 where: bonds (distance) C4'-P energy: -139.785 bonds (distance) P-C4' energy: -138.500 flat angles C4'-P-C4' energy: -147.359 flat angles P-C4'-P energy: -105.768 tors. eta vs tors. theta energy: -212.928 Dist. restrs. and SS energy: 5.642 (S_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: 335 Temperature: 1.000000 Total energy: -2189.028724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.028724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.249932 (E_RNA) where: Base-Base interactions energy: -1452.128 where: short stacking energy: -629.541 Base-Backbone interact. energy: -3.689 local terms energy: -737.433240 where: bonds (distance) C4'-P energy: -123.295 bonds (distance) P-C4' energy: -140.389 flat angles C4'-P-C4' energy: -151.476 flat angles P-C4'-P energy: -108.970 tors. eta vs tors. theta energy: -213.303 Dist. restrs. and SS energy: 4.221 (S_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: 335 Temperature: 1.050000 Total energy: -2009.591480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.591480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.923146 (E_RNA) where: Base-Base interactions energy: -1353.693 where: short stacking energy: -577.100 Base-Backbone interact. energy: -1.970 local terms energy: -658.259984 where: bonds (distance) C4'-P energy: -115.414 bonds (distance) P-C4' energy: -133.639 flat angles C4'-P-C4' energy: -151.445 flat angles P-C4'-P energy: -84.691 tors. eta vs tors. theta energy: -173.070 Dist. restrs. and SS energy: 4.332 (S_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: 335 Temperature: 1.100000 Total energy: -1962.453981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.453981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.226270 (E_RNA) where: Base-Base interactions energy: -1330.839 where: short stacking energy: -535.619 Base-Backbone interact. energy: -0.771 local terms energy: -639.617018 where: bonds (distance) C4'-P energy: -133.571 bonds (distance) P-C4' energy: -140.212 flat angles C4'-P-C4' energy: -141.349 flat angles P-C4'-P energy: -81.399 tors. eta vs tors. theta energy: -143.086 Dist. restrs. and SS energy: 8.772 (S_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: 335 Temperature: 1.150000 Total energy: -1818.951007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.951007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.422020 (E_RNA) where: Base-Base interactions energy: -1225.474 where: short stacking energy: -509.832 Base-Backbone interact. energy: -5.274 local terms energy: -590.674138 where: bonds (distance) C4'-P energy: -117.598 bonds (distance) P-C4' energy: -128.390 flat angles C4'-P-C4' energy: -134.227 flat angles P-C4'-P energy: -79.574 tors. eta vs tors. theta energy: -130.885 Dist. restrs. and SS energy: 2.471 (S_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: 335 Temperature: 1.200000 Total energy: -1663.505038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.505038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.245381 (E_RNA) where: Base-Base interactions energy: -1139.576 where: short stacking energy: -502.287 Base-Backbone interact. energy: -2.559 local terms energy: -525.110320 where: bonds (distance) C4'-P energy: -98.239 bonds (distance) P-C4' energy: -110.821 flat angles C4'-P-C4' energy: -125.277 flat angles P-C4'-P energy: -66.867 tors. eta vs tors. theta energy: -123.906 Dist. restrs. and SS energy: 3.740 (S_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: 335 Temperature: 1.250000 Total energy: -1461.583430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.583430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.320443 (E_RNA) where: Base-Base interactions energy: -913.180 where: short stacking energy: -404.270 Base-Backbone interact. energy: 4.752 local terms energy: -564.892744 where: bonds (distance) C4'-P energy: -129.003 bonds (distance) P-C4' energy: -128.707 flat angles C4'-P-C4' energy: -132.133 flat angles P-C4'-P energy: -74.221 tors. eta vs tors. theta energy: -100.829 Dist. restrs. and SS energy: 11.737 (S_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: -1304.197764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.197764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.228587 (E_RNA) where: Base-Base interactions energy: -822.756 where: short stacking energy: -349.706 Base-Backbone interact. energy: 2.117 local terms energy: -501.589620 where: bonds (distance) C4'-P energy: -120.180 bonds (distance) P-C4' energy: -116.324 flat angles C4'-P-C4' energy: -130.327 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -75.859 Dist. restrs. and SS energy: 18.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1221.682476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.682476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.118631 (E_RNA) where: Base-Base interactions energy: -810.387 where: short stacking energy: -341.966 Base-Backbone interact. energy: 1.881 local terms energy: -426.612146 where: bonds (distance) C4'-P energy: -104.784 bonds (distance) P-C4' energy: -95.981 flat angles C4'-P-C4' energy: -95.712 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 13.436 (S_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: 336 Temperature: 0.900000 Total energy: -2458.438871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.438871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.690177 (E_RNA) where: Base-Base interactions energy: -1698.907 where: short stacking energy: -709.780 Base-Backbone interact. energy: -8.020 local terms energy: -762.763244 where: bonds (distance) C4'-P energy: -134.358 bonds (distance) P-C4' energy: -143.012 flat angles C4'-P-C4' energy: -158.792 flat angles P-C4'-P energy: -112.313 tors. eta vs tors. theta energy: -214.289 Dist. restrs. and SS energy: 11.251 (S_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: 336 Temperature: 0.950000 Total energy: -2324.976806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.976806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.005324 (E_RNA) where: Base-Base interactions energy: -1576.794 where: short stacking energy: -678.455 Base-Backbone interact. energy: -1.885 local terms energy: -750.327046 where: bonds (distance) C4'-P energy: -128.786 bonds (distance) P-C4' energy: -146.964 flat angles C4'-P-C4' energy: -158.029 flat angles P-C4'-P energy: -106.627 tors. eta vs tors. theta energy: -209.922 Dist. restrs. and SS energy: 4.029 (S_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: 336 Temperature: 1.000000 Total energy: -2151.234331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.234331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.062950 (E_RNA) where: Base-Base interactions energy: -1454.239 where: short stacking energy: -624.430 Base-Backbone interact. energy: 3.726 local terms energy: -704.550164 where: bonds (distance) C4'-P energy: -98.526 bonds (distance) P-C4' energy: -146.989 flat angles C4'-P-C4' energy: -159.049 flat angles P-C4'-P energy: -105.470 tors. eta vs tors. theta energy: -194.517 Dist. restrs. and SS energy: 3.829 (S_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: 336 Temperature: 1.050000 Total energy: -2037.900974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.900974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.965763 (E_RNA) where: Base-Base interactions energy: -1349.756 where: short stacking energy: -591.957 Base-Backbone interact. energy: -1.103 local terms energy: -691.106358 where: bonds (distance) C4'-P energy: -116.901 bonds (distance) P-C4' energy: -124.544 flat angles C4'-P-C4' energy: -156.339 flat angles P-C4'-P energy: -100.190 tors. eta vs tors. theta energy: -193.132 Dist. restrs. and SS energy: 4.065 (S_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: 336 Temperature: 1.100000 Total energy: -1931.120108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.120108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.344355 (E_RNA) where: Base-Base interactions energy: -1287.334 where: short stacking energy: -533.304 Base-Backbone interact. energy: -3.319 local terms energy: -647.691821 where: bonds (distance) C4'-P energy: -116.603 bonds (distance) P-C4' energy: -137.799 flat angles C4'-P-C4' energy: -141.088 flat angles P-C4'-P energy: -95.208 tors. eta vs tors. theta energy: -156.994 Dist. restrs. and SS energy: 7.224 (S_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: 336 Temperature: 1.150000 Total energy: -1882.255485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.255485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.898266 (E_RNA) where: Base-Base interactions energy: -1245.155 where: short stacking energy: -521.660 Base-Backbone interact. energy: -4.428 local terms energy: -635.315590 where: bonds (distance) C4'-P energy: -132.728 bonds (distance) P-C4' energy: -130.367 flat angles C4'-P-C4' energy: -143.521 flat angles P-C4'-P energy: -84.513 tors. eta vs tors. theta energy: -144.187 Dist. restrs. and SS energy: 2.643 (S_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: 336 Temperature: 1.200000 Total energy: -1636.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.016827 (E_RNA) where: Base-Base interactions energy: -1107.787 where: short stacking energy: -487.938 Base-Backbone interact. energy: -0.389 local terms energy: -529.841070 where: bonds (distance) C4'-P energy: -97.303 bonds (distance) P-C4' energy: -112.566 flat angles C4'-P-C4' energy: -127.182 flat angles P-C4'-P energy: -72.487 tors. eta vs tors. theta energy: -120.304 Dist. restrs. and SS energy: 1.747 (S_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: 336 Temperature: 1.250000 Total energy: -1469.823004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.823004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.382038 (E_RNA) where: Base-Base interactions energy: -929.903 where: short stacking energy: -390.070 Base-Backbone interact. energy: -4.391 local terms energy: -544.088137 where: bonds (distance) C4'-P energy: -123.789 bonds (distance) P-C4' energy: -119.910 flat angles C4'-P-C4' energy: -120.830 flat angles P-C4'-P energy: -78.451 tors. eta vs tors. theta energy: -101.108 Dist. restrs. and SS energy: 8.559 (S_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: -1313.340877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.340877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.086791 (E_RNA) where: Base-Base interactions energy: -856.105 where: short stacking energy: -383.129 Base-Backbone interact. energy: -0.767 local terms energy: -475.214834 where: bonds (distance) C4'-P energy: -130.513 bonds (distance) P-C4' energy: -94.071 flat angles C4'-P-C4' energy: -116.344 flat angles P-C4'-P energy: -73.486 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 18.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1247.435155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.435155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.116004 (E_RNA) where: Base-Base interactions energy: -814.715 where: short stacking energy: -335.469 Base-Backbone interact. energy: 0.762 local terms energy: -441.162590 where: bonds (distance) C4'-P energy: -105.324 bonds (distance) P-C4' energy: -109.147 flat angles C4'-P-C4' energy: -106.342 flat angles P-C4'-P energy: -67.146 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 7.681 (S_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: 337 Temperature: 0.900000 Total energy: -2472.217045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.217045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.702896 (E_RNA) where: Base-Base interactions energy: -1712.099 where: short stacking energy: -692.179 Base-Backbone interact. energy: -0.289 local terms energy: -770.315161 where: bonds (distance) C4'-P energy: -141.403 bonds (distance) P-C4' energy: -146.882 flat angles C4'-P-C4' energy: -154.399 flat angles P-C4'-P energy: -119.816 tors. eta vs tors. theta energy: -207.814 Dist. restrs. and SS energy: 10.486 (S_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: 337 Temperature: 0.950000 Total energy: -2335.276740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.276740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.533768 (E_RNA) where: Base-Base interactions energy: -1598.494 where: short stacking energy: -661.808 Base-Backbone interact. energy: -4.579 local terms energy: -737.460911 where: bonds (distance) C4'-P energy: -131.796 bonds (distance) P-C4' energy: -142.546 flat angles C4'-P-C4' energy: -157.730 flat angles P-C4'-P energy: -96.480 tors. eta vs tors. theta energy: -208.909 Dist. restrs. and SS energy: 5.257 (S_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: 337 Temperature: 1.000000 Total energy: -2178.677063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.677063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.612457 (E_RNA) where: Base-Base interactions energy: -1434.137 where: short stacking energy: -645.776 Base-Backbone interact. energy: 0.269 local terms energy: -747.744695 where: bonds (distance) C4'-P energy: -130.713 bonds (distance) P-C4' energy: -153.693 flat angles C4'-P-C4' energy: -167.430 flat angles P-C4'-P energy: -93.137 tors. eta vs tors. theta energy: -202.772 Dist. restrs. and SS energy: 2.935 (S_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: 337 Temperature: 1.050000 Total energy: -2048.661323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.661323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.270078 (E_RNA) where: Base-Base interactions energy: -1377.047 where: short stacking energy: -574.588 Base-Backbone interact. energy: 1.233 local terms energy: -676.456036 where: bonds (distance) C4'-P energy: -128.967 bonds (distance) P-C4' energy: -136.921 flat angles C4'-P-C4' energy: -143.440 flat angles P-C4'-P energy: -97.048 tors. eta vs tors. theta energy: -170.080 Dist. restrs. and SS energy: 3.609 (S_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: 337 Temperature: 1.100000 Total energy: -1947.948476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.948476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.786518 (E_RNA) where: Base-Base interactions energy: -1321.716 where: short stacking energy: -561.742 Base-Backbone interact. energy: -1.033 local terms energy: -633.037494 where: bonds (distance) C4'-P energy: -134.117 bonds (distance) P-C4' energy: -108.322 flat angles C4'-P-C4' energy: -141.802 flat angles P-C4'-P energy: -79.514 tors. eta vs tors. theta energy: -169.281 Dist. restrs. and SS energy: 7.838 (S_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: 337 Temperature: 1.150000 Total energy: -1901.989884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.989884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.098518 (E_RNA) where: Base-Base interactions energy: -1264.417 where: short stacking energy: -521.431 Base-Backbone interact. energy: -6.898 local terms energy: -632.783855 where: bonds (distance) C4'-P energy: -119.590 bonds (distance) P-C4' energy: -136.525 flat angles C4'-P-C4' energy: -145.998 flat angles P-C4'-P energy: -90.757 tors. eta vs tors. theta energy: -139.914 Dist. restrs. and SS energy: 2.109 (S_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: 337 Temperature: 1.200000 Total energy: -1620.053778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.053778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.179801 (E_RNA) where: Base-Base interactions energy: -1050.253 where: short stacking energy: -450.252 Base-Backbone interact. energy: -1.399 local terms energy: -571.528480 where: bonds (distance) C4'-P energy: -113.161 bonds (distance) P-C4' energy: -107.955 flat angles C4'-P-C4' energy: -118.572 flat angles P-C4'-P energy: -106.023 tors. eta vs tors. theta energy: -125.817 Dist. restrs. and SS energy: 3.126 (S_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: 337 Temperature: 1.250000 Total energy: -1481.550423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.550423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.317695 (E_RNA) where: Base-Base interactions energy: -955.283 where: short stacking energy: -424.546 Base-Backbone interact. energy: 1.961 local terms energy: -536.995960 where: bonds (distance) C4'-P energy: -114.898 bonds (distance) P-C4' energy: -100.052 flat angles C4'-P-C4' energy: -122.560 flat angles P-C4'-P energy: -78.216 tors. eta vs tors. theta energy: -121.269 Dist. restrs. and SS energy: 8.767 (S_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: 337 Temperature: 1.300000 Total energy: -1276.613361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.613361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.290691 (E_RNA) where: Base-Base interactions energy: -824.028 where: short stacking energy: -363.242 Base-Backbone interact. energy: -3.200 local terms energy: -464.061775 where: bonds (distance) C4'-P energy: -96.271 bonds (distance) P-C4' energy: -108.394 flat angles C4'-P-C4' energy: -101.603 flat angles P-C4'-P energy: -77.122 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: 14.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1287.762537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.762537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.511805 (E_RNA) where: Base-Base interactions energy: -818.860 where: short stacking energy: -337.266 Base-Backbone interact. energy: 2.275 local terms energy: -484.927450 where: bonds (distance) C4'-P energy: -103.031 bonds (distance) P-C4' energy: -137.853 flat angles C4'-P-C4' energy: -117.914 flat angles P-C4'-P energy: -59.992 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 13.749 (S_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: 338 Temperature: 0.900000 Total energy: -2475.790873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.790873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.546878 (E_RNA) where: Base-Base interactions energy: -1715.418 where: short stacking energy: -712.504 Base-Backbone interact. energy: -4.495 local terms energy: -765.633348 where: bonds (distance) C4'-P energy: -135.578 bonds (distance) P-C4' energy: -152.714 flat angles C4'-P-C4' energy: -154.946 flat angles P-C4'-P energy: -107.120 tors. eta vs tors. theta energy: -215.275 Dist. restrs. and SS energy: 9.756 (S_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: 338 Temperature: 0.950000 Total energy: -2326.978211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.978211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.913107 (E_RNA) where: Base-Base interactions energy: -1597.026 where: short stacking energy: -702.885 Base-Backbone interact. energy: -4.987 local terms energy: -728.900333 where: bonds (distance) C4'-P energy: -130.308 bonds (distance) P-C4' energy: -130.443 flat angles C4'-P-C4' energy: -156.901 flat angles P-C4'-P energy: -98.746 tors. eta vs tors. theta energy: -212.501 Dist. restrs. and SS energy: 3.935 (S_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: 338 Temperature: 1.000000 Total energy: -2184.032424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.032424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.005389 (E_RNA) where: Base-Base interactions energy: -1457.526 where: short stacking energy: -656.639 Base-Backbone interact. energy: -4.366 local terms energy: -726.113525 where: bonds (distance) C4'-P energy: -123.239 bonds (distance) P-C4' energy: -138.647 flat angles C4'-P-C4' energy: -159.558 flat angles P-C4'-P energy: -112.613 tors. eta vs tors. theta energy: -192.056 Dist. restrs. and SS energy: 3.973 (S_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: 338 Temperature: 1.050000 Total energy: -2055.500923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.500923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.682498 (E_RNA) where: Base-Base interactions energy: -1382.864 where: short stacking energy: -559.317 Base-Backbone interact. energy: -0.203 local terms energy: -673.615981 where: bonds (distance) C4'-P energy: -127.778 bonds (distance) P-C4' energy: -130.331 flat angles C4'-P-C4' energy: -147.625 flat angles P-C4'-P energy: -92.675 tors. eta vs tors. theta energy: -175.208 Dist. restrs. and SS energy: 1.182 (S_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: 338 Temperature: 1.100000 Total energy: -1963.527843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.527843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.097380 (E_RNA) where: Base-Base interactions energy: -1308.770 where: short stacking energy: -579.664 Base-Backbone interact. energy: -1.805 local terms energy: -659.521776 where: bonds (distance) C4'-P energy: -142.560 bonds (distance) P-C4' energy: -123.121 flat angles C4'-P-C4' energy: -140.971 flat angles P-C4'-P energy: -84.126 tors. eta vs tors. theta energy: -168.743 Dist. restrs. and SS energy: 6.570 (S_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: 338 Temperature: 1.150000 Total energy: -1876.456142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.456142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.527277 (E_RNA) where: Base-Base interactions energy: -1233.290 where: short stacking energy: -530.623 Base-Backbone interact. energy: -0.056 local terms energy: -644.181510 where: bonds (distance) C4'-P energy: -129.327 bonds (distance) P-C4' energy: -132.605 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -98.438 tors. eta vs tors. theta energy: -146.328 Dist. restrs. and SS energy: 1.071 (S_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: 338 Temperature: 1.200000 Total energy: -1649.075001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.075001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.049775 (E_RNA) where: Base-Base interactions energy: -1066.460 where: short stacking energy: -475.304 Base-Backbone interact. energy: 0.714 local terms energy: -586.303910 where: bonds (distance) C4'-P energy: -126.120 bonds (distance) P-C4' energy: -112.314 flat angles C4'-P-C4' energy: -140.254 flat angles P-C4'-P energy: -81.826 tors. eta vs tors. theta energy: -125.790 Dist. restrs. and SS energy: 2.975 (S_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: 338 Temperature: 1.250000 Total energy: -1464.703171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.703171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.007934 (E_RNA) where: Base-Base interactions energy: -926.380 where: short stacking energy: -406.475 Base-Backbone interact. energy: -5.424 local terms energy: -542.203664 where: bonds (distance) C4'-P energy: -114.975 bonds (distance) P-C4' energy: -132.626 flat angles C4'-P-C4' energy: -130.282 flat angles P-C4'-P energy: -72.532 tors. eta vs tors. theta energy: -91.789 Dist. restrs. and SS energy: 9.305 (S_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: 338 Temperature: 1.300000 Total energy: -1371.944192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.944192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.220229 (E_RNA) where: Base-Base interactions energy: -883.079 where: short stacking energy: -379.504 Base-Backbone interact. energy: -3.123 local terms energy: -491.018648 where: bonds (distance) C4'-P energy: -117.019 bonds (distance) P-C4' energy: -118.660 flat angles C4'-P-C4' energy: -119.759 flat angles P-C4'-P energy: -62.947 tors. eta vs tors. theta energy: -72.633 Dist. restrs. and SS energy: 5.276 (S_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: 338 Temperature: 1.350000 Total energy: -1290.846610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.846610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.123904 (E_RNA) where: Base-Base interactions energy: -829.056 where: short stacking energy: -342.033 Base-Backbone interact. energy: -0.704 local terms energy: -471.364265 where: bonds (distance) C4'-P energy: -100.990 bonds (distance) P-C4' energy: -115.353 flat angles C4'-P-C4' energy: -106.609 flat angles P-C4'-P energy: -63.021 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: 10.277 (S_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: 339 Temperature: 0.900000 Total energy: -2469.929127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.929127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.555935 (E_RNA) where: Base-Base interactions energy: -1717.746 where: short stacking energy: -693.349 Base-Backbone interact. energy: -8.264 local terms energy: -753.546638 where: bonds (distance) C4'-P energy: -139.696 bonds (distance) P-C4' energy: -136.804 flat angles C4'-P-C4' energy: -157.901 flat angles P-C4'-P energy: -108.062 tors. eta vs tors. theta energy: -211.082 Dist. restrs. and SS energy: 9.627 (S_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: 339 Temperature: 0.950000 Total energy: -2327.070605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.070605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.579527 (E_RNA) where: Base-Base interactions energy: -1564.987 where: short stacking energy: -655.726 Base-Backbone interact. energy: -5.789 local terms energy: -759.803527 where: bonds (distance) C4'-P energy: -140.030 bonds (distance) P-C4' energy: -145.313 flat angles C4'-P-C4' energy: -145.049 flat angles P-C4'-P energy: -119.798 tors. eta vs tors. theta energy: -209.613 Dist. restrs. and SS energy: 3.509 (S_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: 339 Temperature: 1.000000 Total energy: -2160.137515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.137515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.427407 (E_RNA) where: Base-Base interactions energy: -1453.732 where: short stacking energy: -628.637 Base-Backbone interact. energy: 0.307 local terms energy: -712.001804 where: bonds (distance) C4'-P energy: -129.864 bonds (distance) P-C4' energy: -150.705 flat angles C4'-P-C4' energy: -146.931 flat angles P-C4'-P energy: -101.322 tors. eta vs tors. theta energy: -183.179 Dist. restrs. and SS energy: 5.290 (S_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: 339 Temperature: 1.050000 Total energy: -2072.172229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.172229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.403870 (E_RNA) where: Base-Base interactions energy: -1413.794 where: short stacking energy: -624.926 Base-Backbone interact. energy: 0.789 local terms energy: -661.398480 where: bonds (distance) C4'-P energy: -108.903 bonds (distance) P-C4' energy: -119.978 flat angles C4'-P-C4' energy: -153.482 flat angles P-C4'-P energy: -85.742 tors. eta vs tors. theta energy: -193.294 Dist. restrs. and SS energy: 2.232 (S_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: 339 Temperature: 1.100000 Total energy: -1936.690114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.690114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.122338 (E_RNA) where: Base-Base interactions energy: -1334.725 where: short stacking energy: -587.265 Base-Backbone interact. energy: -1.720 local terms energy: -608.677359 where: bonds (distance) C4'-P energy: -97.020 bonds (distance) P-C4' energy: -121.393 flat angles C4'-P-C4' energy: -132.222 flat angles P-C4'-P energy: -93.736 tors. eta vs tors. theta energy: -164.305 Dist. restrs. and SS energy: 8.432 (S_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: 339 Temperature: 1.150000 Total energy: -1846.081164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.081164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.050665 (E_RNA) where: Base-Base interactions energy: -1255.331 where: short stacking energy: -518.346 Base-Backbone interact. energy: -3.488 local terms energy: -590.230944 where: bonds (distance) C4'-P energy: -131.989 bonds (distance) P-C4' energy: -117.076 flat angles C4'-P-C4' energy: -115.429 flat angles P-C4'-P energy: -87.927 tors. eta vs tors. theta energy: -137.810 Dist. restrs. and SS energy: 2.970 (S_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: 339 Temperature: 1.200000 Total energy: -1658.587580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.587580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.817674 (E_RNA) where: Base-Base interactions energy: -1098.696 where: short stacking energy: -451.209 Base-Backbone interact. energy: -1.857 local terms energy: -561.264293 where: bonds (distance) C4'-P energy: -112.240 bonds (distance) P-C4' energy: -107.122 flat angles C4'-P-C4' energy: -131.476 flat angles P-C4'-P energy: -86.732 tors. eta vs tors. theta energy: -123.695 Dist. restrs. and SS energy: 3.230 (S_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: 339 Temperature: 1.250000 Total energy: -1440.532454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.532454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.677018 (E_RNA) where: Base-Base interactions energy: -933.470 where: short stacking energy: -406.505 Base-Backbone interact. energy: -4.132 local terms energy: -522.075095 where: bonds (distance) C4'-P energy: -113.662 bonds (distance) P-C4' energy: -131.987 flat angles C4'-P-C4' energy: -107.645 flat angles P-C4'-P energy: -75.288 tors. eta vs tors. theta energy: -93.492 Dist. restrs. and SS energy: 19.145 (S_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: 339 Temperature: 1.300000 Total energy: -1381.340940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.340940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.924748 (E_RNA) where: Base-Base interactions energy: -886.293 where: short stacking energy: -386.209 Base-Backbone interact. energy: 0.373 local terms energy: -501.004643 where: bonds (distance) C4'-P energy: -113.576 bonds (distance) P-C4' energy: -120.099 flat angles C4'-P-C4' energy: -111.358 flat angles P-C4'-P energy: -81.545 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: 5.584 (S_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: 339 Temperature: 1.350000 Total energy: -1275.215064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.215064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.049439 (E_RNA) where: Base-Base interactions energy: -814.400 where: short stacking energy: -343.500 Base-Backbone interact. energy: -2.930 local terms energy: -470.719061 where: bonds (distance) C4'-P energy: -101.098 bonds (distance) P-C4' energy: -130.828 flat angles C4'-P-C4' energy: -111.421 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -76.875 Dist. restrs. and SS energy: 12.834 (S_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: -2471.914320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.914320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.867591 (E_RNA) where: Base-Base interactions energy: -1713.893 where: short stacking energy: -717.235 Base-Backbone interact. energy: -5.616 local terms energy: -762.358779 where: bonds (distance) C4'-P energy: -132.142 bonds (distance) P-C4' energy: -134.664 flat angles C4'-P-C4' energy: -169.424 flat angles P-C4'-P energy: -99.763 tors. eta vs tors. theta energy: -226.366 Dist. restrs. and SS energy: 9.953 (S_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: 340 Temperature: 0.950000 Total energy: -2348.856578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.856578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.022933 (E_RNA) where: Base-Base interactions energy: -1604.932 where: short stacking energy: -699.249 Base-Backbone interact. energy: -5.924 local terms energy: -743.166484 where: bonds (distance) C4'-P energy: -126.774 bonds (distance) P-C4' energy: -139.202 flat angles C4'-P-C4' energy: -159.420 flat angles P-C4'-P energy: -103.673 tors. eta vs tors. theta energy: -214.098 Dist. restrs. and SS energy: 5.166 (S_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: 340 Temperature: 1.000000 Total energy: -2186.236277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.236277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.472446 (E_RNA) where: Base-Base interactions energy: -1461.395 where: short stacking energy: -630.449 Base-Backbone interact. energy: -0.211 local terms energy: -728.866975 where: bonds (distance) C4'-P energy: -143.218 bonds (distance) P-C4' energy: -131.617 flat angles C4'-P-C4' energy: -159.945 flat angles P-C4'-P energy: -90.615 tors. eta vs tors. theta energy: -203.470 Dist. restrs. and SS energy: 4.236 (S_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: 340 Temperature: 1.050000 Total energy: -2059.806165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.806165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.889672 (E_RNA) where: Base-Base interactions energy: -1376.139 where: short stacking energy: -603.082 Base-Backbone interact. energy: -3.507 local terms energy: -682.243487 where: bonds (distance) C4'-P energy: -120.180 bonds (distance) P-C4' energy: -132.705 flat angles C4'-P-C4' energy: -146.330 flat angles P-C4'-P energy: -109.944 tors. eta vs tors. theta energy: -173.084 Dist. restrs. and SS energy: 2.084 (S_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: 340 Temperature: 1.100000 Total energy: -1943.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.401495 (E_RNA) where: Base-Base interactions energy: -1270.829 where: short stacking energy: -565.989 Base-Backbone interact. energy: -1.235 local terms energy: -678.337603 where: bonds (distance) C4'-P energy: -122.736 bonds (distance) P-C4' energy: -148.794 flat angles C4'-P-C4' energy: -145.852 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -175.617 Dist. restrs. and SS energy: 7.168 (S_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: 340 Temperature: 1.150000 Total energy: -1895.973223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.973223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.384607 (E_RNA) where: Base-Base interactions energy: -1277.611 where: short stacking energy: -562.406 Base-Backbone interact. energy: -4.133 local terms energy: -616.640523 where: bonds (distance) C4'-P energy: -115.387 bonds (distance) P-C4' energy: -124.231 flat angles C4'-P-C4' energy: -137.448 flat angles P-C4'-P energy: -86.054 tors. eta vs tors. theta energy: -153.520 Dist. restrs. and SS energy: 2.411 (S_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: 340 Temperature: 1.200000 Total energy: -1647.432092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.432092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.752491 (E_RNA) where: Base-Base interactions energy: -1102.082 where: short stacking energy: -452.907 Base-Backbone interact. energy: -0.907 local terms energy: -546.764078 where: bonds (distance) C4'-P energy: -99.267 bonds (distance) P-C4' energy: -118.747 flat angles C4'-P-C4' energy: -126.594 flat angles P-C4'-P energy: -72.257 tors. eta vs tors. theta energy: -129.899 Dist. restrs. and SS energy: 2.320 (S_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: 340 Temperature: 1.250000 Total energy: -1410.727693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.727693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.076102 (E_RNA) where: Base-Base interactions energy: -916.961 where: short stacking energy: -394.954 Base-Backbone interact. energy: 2.339 local terms energy: -511.454197 where: bonds (distance) C4'-P energy: -115.045 bonds (distance) P-C4' energy: -103.279 flat angles C4'-P-C4' energy: -125.638 flat angles P-C4'-P energy: -73.181 tors. eta vs tors. theta energy: -94.311 Dist. restrs. and SS energy: 15.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1422.021334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.021334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.036366 (E_RNA) where: Base-Base interactions energy: -924.506 where: short stacking energy: -368.121 Base-Backbone interact. energy: -2.911 local terms energy: -503.619482 where: bonds (distance) C4'-P energy: -110.084 bonds (distance) P-C4' energy: -115.982 flat angles C4'-P-C4' energy: -125.718 flat angles P-C4'-P energy: -67.032 tors. eta vs tors. theta energy: -84.804 Dist. restrs. and SS energy: 9.015 (S_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: 340 Temperature: 1.350000 Total energy: -1272.785810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.785810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.967047 (E_RNA) where: Base-Base interactions energy: -828.670 where: short stacking energy: -356.981 Base-Backbone interact. energy: -1.744 local terms energy: -454.552921 where: bonds (distance) C4'-P energy: -108.621 bonds (distance) P-C4' energy: -119.426 flat angles C4'-P-C4' energy: -93.834 flat angles P-C4'-P energy: -58.599 tors. eta vs tors. theta energy: -74.073 Dist. restrs. and SS energy: 12.181 (S_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: -2487.866291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.866291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.541382 (E_RNA) where: Base-Base interactions energy: -1726.346 where: short stacking energy: -721.753 Base-Backbone interact. energy: 0.539 local terms energy: -771.735090 where: bonds (distance) C4'-P energy: -128.113 bonds (distance) P-C4' energy: -151.755 flat angles C4'-P-C4' energy: -161.182 flat angles P-C4'-P energy: -108.441 tors. eta vs tors. theta energy: -222.244 Dist. restrs. and SS energy: 9.675 (S_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: 341 Temperature: 0.950000 Total energy: -2322.305327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.305327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.983542 (E_RNA) where: Base-Base interactions energy: -1571.935 where: short stacking energy: -660.288 Base-Backbone interact. energy: -2.935 local terms energy: -751.113342 where: bonds (distance) C4'-P energy: -126.786 bonds (distance) P-C4' energy: -141.786 flat angles C4'-P-C4' energy: -159.979 flat angles P-C4'-P energy: -113.804 tors. eta vs tors. theta energy: -208.758 Dist. restrs. and SS energy: 3.678 (S_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: 341 Temperature: 1.000000 Total energy: -2213.204987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.204987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.720094 (E_RNA) where: Base-Base interactions energy: -1495.923 where: short stacking energy: -631.617 Base-Backbone interact. energy: -1.525 local terms energy: -717.272745 where: bonds (distance) C4'-P energy: -130.356 bonds (distance) P-C4' energy: -133.828 flat angles C4'-P-C4' energy: -151.878 flat angles P-C4'-P energy: -107.538 tors. eta vs tors. theta energy: -193.673 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2027.958051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.958051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.340139 (E_RNA) where: Base-Base interactions energy: -1335.339 where: short stacking energy: -588.412 Base-Backbone interact. energy: -6.426 local terms energy: -688.574656 where: bonds (distance) C4'-P energy: -140.217 bonds (distance) P-C4' energy: -125.761 flat angles C4'-P-C4' energy: -157.724 flat angles P-C4'-P energy: -90.694 tors. eta vs tors. theta energy: -174.179 Dist. restrs. and SS energy: 2.382 (S_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: 341 Temperature: 1.100000 Total energy: -1950.346366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.346366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.287192 (E_RNA) where: Base-Base interactions energy: -1289.231 where: short stacking energy: -554.896 Base-Backbone interact. energy: -7.171 local terms energy: -662.884676 where: bonds (distance) C4'-P energy: -125.677 bonds (distance) P-C4' energy: -139.150 flat angles C4'-P-C4' energy: -149.886 flat angles P-C4'-P energy: -81.623 tors. eta vs tors. theta energy: -166.548 Dist. restrs. and SS energy: 8.941 (S_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: 341 Temperature: 1.150000 Total energy: -1875.735329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.735329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.226030 (E_RNA) where: Base-Base interactions energy: -1281.801 where: short stacking energy: -550.765 Base-Backbone interact. energy: -2.262 local terms energy: -594.163283 where: bonds (distance) C4'-P energy: -108.328 bonds (distance) P-C4' energy: -114.899 flat angles C4'-P-C4' energy: -128.710 flat angles P-C4'-P energy: -78.924 tors. eta vs tors. theta energy: -163.302 Dist. restrs. and SS energy: 2.491 (S_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: 341 Temperature: 1.200000 Total energy: -1695.197094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.197094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.847438 (E_RNA) where: Base-Base interactions energy: -1150.438 where: short stacking energy: -476.863 Base-Backbone interact. energy: -3.751 local terms energy: -543.658044 where: bonds (distance) C4'-P energy: -126.311 bonds (distance) P-C4' energy: -107.951 flat angles C4'-P-C4' energy: -106.614 flat angles P-C4'-P energy: -75.614 tors. eta vs tors. theta energy: -127.167 Dist. restrs. and SS energy: 2.650 (S_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: 341 Temperature: 1.250000 Total energy: -1477.907086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.907086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.000885 (E_RNA) where: Base-Base interactions energy: -965.377 where: short stacking energy: -390.974 Base-Backbone interact. energy: -0.070 local terms energy: -518.554562 where: bonds (distance) C4'-P energy: -113.077 bonds (distance) P-C4' energy: -129.451 flat angles C4'-P-C4' energy: -123.893 flat angles P-C4'-P energy: -72.983 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: 6.094 (S_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: 341 Temperature: 1.300000 Total energy: -1385.425127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.425127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.049522 (E_RNA) where: Base-Base interactions energy: -901.998 where: short stacking energy: -379.993 Base-Backbone interact. energy: 5.983 local terms energy: -500.034795 where: bonds (distance) C4'-P energy: -101.277 bonds (distance) P-C4' energy: -115.475 flat angles C4'-P-C4' energy: -112.598 flat angles P-C4'-P energy: -86.743 tors. eta vs tors. theta energy: -83.942 Dist. restrs. and SS energy: 10.624 (S_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: 341 Temperature: 1.350000 Total energy: -1274.543477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.543477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.998441 (E_RNA) where: Base-Base interactions energy: -797.773 where: short stacking energy: -346.541 Base-Backbone interact. energy: 9.799 local terms energy: -500.023790 where: bonds (distance) C4'-P energy: -114.951 bonds (distance) P-C4' energy: -112.375 flat angles C4'-P-C4' energy: -107.912 flat angles P-C4'-P energy: -80.392 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: 13.455 (S_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: -2491.834268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.834268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.283207 (E_RNA) where: Base-Base interactions energy: -1730.879 where: short stacking energy: -718.059 Base-Backbone interact. energy: -4.261 local terms energy: -765.142844 where: bonds (distance) C4'-P energy: -146.020 bonds (distance) P-C4' energy: -150.157 flat angles C4'-P-C4' energy: -149.179 flat angles P-C4'-P energy: -92.890 tors. eta vs tors. theta energy: -226.898 Dist. restrs. and SS energy: 8.449 (S_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: 342 Temperature: 0.950000 Total energy: -2305.063540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.063540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.857683 (E_RNA) where: Base-Base interactions energy: -1567.379 where: short stacking energy: -663.854 Base-Backbone interact. energy: 3.569 local terms energy: -745.047677 where: bonds (distance) C4'-P energy: -131.143 bonds (distance) P-C4' energy: -132.849 flat angles C4'-P-C4' energy: -151.771 flat angles P-C4'-P energy: -110.762 tors. eta vs tors. theta energy: -218.522 Dist. restrs. and SS energy: 3.794 (S_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: 342 Temperature: 1.000000 Total energy: -2170.924340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.924340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.875125 (E_RNA) where: Base-Base interactions energy: -1461.119 where: short stacking energy: -640.845 Base-Backbone interact. energy: -3.982 local terms energy: -706.774187 where: bonds (distance) C4'-P energy: -130.967 bonds (distance) P-C4' energy: -136.141 flat angles C4'-P-C4' energy: -155.536 flat angles P-C4'-P energy: -104.116 tors. eta vs tors. theta energy: -180.015 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2013.417116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.417116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.825381 (E_RNA) where: Base-Base interactions energy: -1325.918 where: short stacking energy: -602.700 Base-Backbone interact. energy: -1.436 local terms energy: -689.471493 where: bonds (distance) C4'-P energy: -122.634 bonds (distance) P-C4' energy: -141.592 flat angles C4'-P-C4' energy: -147.849 flat angles P-C4'-P energy: -101.653 tors. eta vs tors. theta energy: -175.744 Dist. restrs. and SS energy: 3.408 (S_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: 342 Temperature: 1.100000 Total energy: -1987.406365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.406365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.120447 (E_RNA) where: Base-Base interactions energy: -1315.691 where: short stacking energy: -570.024 Base-Backbone interact. energy: -1.277 local terms energy: -680.152330 where: bonds (distance) C4'-P energy: -138.023 bonds (distance) P-C4' energy: -139.175 flat angles C4'-P-C4' energy: -129.411 flat angles P-C4'-P energy: -103.041 tors. eta vs tors. theta energy: -170.502 Dist. restrs. and SS energy: 9.714 (S_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: 342 Temperature: 1.150000 Total energy: -1826.065294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.065294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.075907 (E_RNA) where: Base-Base interactions energy: -1235.666 where: short stacking energy: -520.468 Base-Backbone interact. energy: -4.092 local terms energy: -588.317800 where: bonds (distance) C4'-P energy: -108.645 bonds (distance) P-C4' energy: -129.546 flat angles C4'-P-C4' energy: -123.962 flat angles P-C4'-P energy: -82.112 tors. eta vs tors. theta energy: -144.052 Dist. restrs. and SS energy: 2.011 (S_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: 342 Temperature: 1.200000 Total energy: -1661.209156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.209156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.976430 (E_RNA) where: Base-Base interactions energy: -1097.676 where: short stacking energy: -453.778 Base-Backbone interact. energy: -1.323 local terms energy: -565.977872 where: bonds (distance) C4'-P energy: -110.773 bonds (distance) P-C4' energy: -113.455 flat angles C4'-P-C4' energy: -132.280 flat angles P-C4'-P energy: -82.534 tors. eta vs tors. theta energy: -126.936 Dist. restrs. and SS energy: 3.767 (S_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: 342 Temperature: 1.250000 Total energy: -1463.447636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.447636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.231002 (E_RNA) where: Base-Base interactions energy: -951.066 where: short stacking energy: -409.015 Base-Backbone interact. energy: 3.030 local terms energy: -521.195420 where: bonds (distance) C4'-P energy: -114.179 bonds (distance) P-C4' energy: -113.388 flat angles C4'-P-C4' energy: -113.557 flat angles P-C4'-P energy: -66.361 tors. eta vs tors. theta energy: -113.711 Dist. restrs. and SS energy: 5.783 (S_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: 342 Temperature: 1.300000 Total energy: -1392.360515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.360515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.656802 (E_RNA) where: Base-Base interactions energy: -876.732 where: short stacking energy: -387.656 Base-Backbone interact. energy: 2.356 local terms energy: -526.280907 where: bonds (distance) C4'-P energy: -127.259 bonds (distance) P-C4' energy: -139.394 flat angles C4'-P-C4' energy: -108.642 flat angles P-C4'-P energy: -63.130 tors. eta vs tors. theta energy: -87.856 Dist. restrs. and SS energy: 8.296 (S_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: 342 Temperature: 1.350000 Total energy: -1218.717872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.717872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.323560 (E_RNA) where: Base-Base interactions energy: -781.796 where: short stacking energy: -341.129 Base-Backbone interact. energy: 6.149 local terms energy: -461.676626 where: bonds (distance) C4'-P energy: -112.807 bonds (distance) P-C4' energy: -108.827 flat angles C4'-P-C4' energy: -98.920 flat angles P-C4'-P energy: -72.021 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 18.606 (S_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: -2483.443209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.443209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.706394 (E_RNA) where: Base-Base interactions energy: -1733.577 where: short stacking energy: -719.965 Base-Backbone interact. energy: -7.266 local terms energy: -750.863654 where: bonds (distance) C4'-P energy: -127.694 bonds (distance) P-C4' energy: -140.285 flat angles C4'-P-C4' energy: -155.716 flat angles P-C4'-P energy: -110.791 tors. eta vs tors. theta energy: -216.376 Dist. restrs. and SS energy: 8.263 (S_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: 343 Temperature: 0.950000 Total energy: -2305.662841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.662841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.647093 (E_RNA) where: Base-Base interactions energy: -1591.436 where: short stacking energy: -677.912 Base-Backbone interact. energy: 3.494 local terms energy: -720.704503 where: bonds (distance) C4'-P energy: -128.546 bonds (distance) P-C4' energy: -142.693 flat angles C4'-P-C4' energy: -144.275 flat angles P-C4'-P energy: -93.101 tors. eta vs tors. theta energy: -212.089 Dist. restrs. and SS energy: 2.984 (S_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: 343 Temperature: 1.000000 Total energy: -2174.534519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.534519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.025868 (E_RNA) where: Base-Base interactions energy: -1469.175 where: short stacking energy: -644.838 Base-Backbone interact. energy: -0.686 local terms energy: -706.164683 where: bonds (distance) C4'-P energy: -135.724 bonds (distance) P-C4' energy: -132.902 flat angles C4'-P-C4' energy: -144.644 flat angles P-C4'-P energy: -95.513 tors. eta vs tors. theta energy: -197.382 Dist. restrs. and SS energy: 1.491 (S_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: 343 Temperature: 1.050000 Total energy: -2039.734323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.734323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.106794 (E_RNA) where: Base-Base interactions energy: -1348.907 where: short stacking energy: -592.235 Base-Backbone interact. energy: -3.088 local terms energy: -690.111851 where: bonds (distance) C4'-P energy: -124.049 bonds (distance) P-C4' energy: -139.051 flat angles C4'-P-C4' energy: -149.271 flat angles P-C4'-P energy: -102.732 tors. eta vs tors. theta energy: -175.009 Dist. restrs. and SS energy: 2.372 (S_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: 343 Temperature: 1.100000 Total energy: -1895.482614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.482614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.815304 (E_RNA) where: Base-Base interactions energy: -1299.261 where: short stacking energy: -550.114 Base-Backbone interact. energy: -2.082 local terms energy: -606.471692 where: bonds (distance) C4'-P energy: -123.677 bonds (distance) P-C4' energy: -119.814 flat angles C4'-P-C4' energy: -121.144 flat angles P-C4'-P energy: -81.516 tors. eta vs tors. theta energy: -160.321 Dist. restrs. and SS energy: 12.333 (S_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: 343 Temperature: 1.150000 Total energy: -1850.186651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.186651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.918429 (E_RNA) where: Base-Base interactions energy: -1240.370 where: short stacking energy: -514.027 Base-Backbone interact. energy: -3.416 local terms energy: -608.132951 where: bonds (distance) C4'-P energy: -121.903 bonds (distance) P-C4' energy: -123.165 flat angles C4'-P-C4' energy: -133.442 flat angles P-C4'-P energy: -88.150 tors. eta vs tors. theta energy: -141.473 Dist. restrs. and SS energy: 1.732 (S_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: 343 Temperature: 1.200000 Total energy: -1651.910051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.910051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.222141 (E_RNA) where: Base-Base interactions energy: -1113.416 where: short stacking energy: -481.968 Base-Backbone interact. energy: 5.228 local terms energy: -551.033326 where: bonds (distance) C4'-P energy: -102.004 bonds (distance) P-C4' energy: -108.781 flat angles C4'-P-C4' energy: -135.766 flat angles P-C4'-P energy: -73.377 tors. eta vs tors. theta energy: -131.106 Dist. restrs. and SS energy: 7.312 (S_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: 343 Temperature: 1.250000 Total energy: -1441.803160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.803160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.291682 (E_RNA) where: Base-Base interactions energy: -943.496 where: short stacking energy: -432.749 Base-Backbone interact. energy: 0.459 local terms energy: -506.254658 where: bonds (distance) C4'-P energy: -99.206 bonds (distance) P-C4' energy: -114.475 flat angles C4'-P-C4' energy: -120.053 flat angles P-C4'-P energy: -80.189 tors. eta vs tors. theta energy: -92.331 Dist. restrs. and SS energy: 7.489 (S_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: 343 Temperature: 1.300000 Total energy: -1403.158733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.158733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.770838 (E_RNA) where: Base-Base interactions energy: -906.368 where: short stacking energy: -413.553 Base-Backbone interact. energy: 2.216 local terms energy: -509.619114 where: bonds (distance) C4'-P energy: -104.033 bonds (distance) P-C4' energy: -132.050 flat angles C4'-P-C4' energy: -113.915 flat angles P-C4'-P energy: -71.914 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: 10.612 (S_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: 343 Temperature: 1.350000 Total energy: -1220.615654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.615654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.612598 (E_RNA) where: Base-Base interactions energy: -786.634 where: short stacking energy: -335.912 Base-Backbone interact. energy: -1.374 local terms energy: -458.604339 where: bonds (distance) C4'-P energy: -102.549 bonds (distance) P-C4' energy: -111.243 flat angles C4'-P-C4' energy: -107.537 flat angles P-C4'-P energy: -74.895 tors. eta vs tors. theta energy: -62.381 Dist. restrs. and SS energy: 25.997 (S_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: -2505.834203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.834203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.078940 (E_RNA) where: Base-Base interactions energy: -1746.534 where: short stacking energy: -715.274 Base-Backbone interact. energy: -3.820 local terms energy: -764.725053 where: bonds (distance) C4'-P energy: -148.812 bonds (distance) P-C4' energy: -131.680 flat angles C4'-P-C4' energy: -155.933 flat angles P-C4'-P energy: -115.182 tors. eta vs tors. theta energy: -213.118 Dist. restrs. and SS energy: 9.245 (S_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: 344 Temperature: 0.950000 Total energy: -2310.144040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.144040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.268735 (E_RNA) where: Base-Base interactions energy: -1560.320 where: short stacking energy: -667.511 Base-Backbone interact. energy: 4.005 local terms energy: -757.954310 where: bonds (distance) C4'-P energy: -134.462 bonds (distance) P-C4' energy: -131.155 flat angles C4'-P-C4' energy: -168.925 flat angles P-C4'-P energy: -111.473 tors. eta vs tors. theta energy: -211.940 Dist. restrs. and SS energy: 4.125 (S_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: 344 Temperature: 1.000000 Total energy: -2179.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.486381 (E_RNA) where: Base-Base interactions energy: -1480.274 where: short stacking energy: -616.972 Base-Backbone interact. energy: -2.254 local terms energy: -697.958063 where: bonds (distance) C4'-P energy: -124.436 bonds (distance) P-C4' energy: -131.624 flat angles C4'-P-C4' energy: -152.926 flat angles P-C4'-P energy: -100.228 tors. eta vs tors. theta energy: -188.744 Dist. restrs. and SS energy: 1.389 (S_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: 344 Temperature: 1.050000 Total energy: -2039.067445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.067445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.328371 (E_RNA) where: Base-Base interactions energy: -1352.643 where: short stacking energy: -594.332 Base-Backbone interact. energy: -3.753 local terms energy: -684.932563 where: bonds (distance) C4'-P energy: -123.888 bonds (distance) P-C4' energy: -134.649 flat angles C4'-P-C4' energy: -152.943 flat angles P-C4'-P energy: -94.211 tors. eta vs tors. theta energy: -179.242 Dist. restrs. and SS energy: 2.261 (S_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: 344 Temperature: 1.100000 Total energy: -1932.568400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.568400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.142585 (E_RNA) where: Base-Base interactions energy: -1309.328 where: short stacking energy: -551.717 Base-Backbone interact. energy: -2.272 local terms energy: -629.542966 where: bonds (distance) C4'-P energy: -125.915 bonds (distance) P-C4' energy: -128.627 flat angles C4'-P-C4' energy: -130.491 flat angles P-C4'-P energy: -76.258 tors. eta vs tors. theta energy: -168.252 Dist. restrs. and SS energy: 8.574 (S_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: 344 Temperature: 1.150000 Total energy: -1886.367014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.367014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.052130 (E_RNA) where: Base-Base interactions energy: -1276.229 where: short stacking energy: -533.146 Base-Backbone interact. energy: -3.087 local terms energy: -609.736082 where: bonds (distance) C4'-P energy: -123.027 bonds (distance) P-C4' energy: -129.492 flat angles C4'-P-C4' energy: -131.972 flat angles P-C4'-P energy: -74.129 tors. eta vs tors. theta energy: -151.116 Dist. restrs. and SS energy: 2.685 (S_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: 344 Temperature: 1.200000 Total energy: -1658.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.491266 (E_RNA) where: Base-Base interactions energy: -1095.644 where: short stacking energy: -457.573 Base-Backbone interact. energy: -2.534 local terms energy: -564.312950 where: bonds (distance) C4'-P energy: -112.997 bonds (distance) P-C4' energy: -113.799 flat angles C4'-P-C4' energy: -130.250 flat angles P-C4'-P energy: -86.019 tors. eta vs tors. theta energy: -121.247 Dist. restrs. and SS energy: 3.874 (S_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: 344 Temperature: 1.250000 Total energy: -1487.191896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.191896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.243177 (E_RNA) where: Base-Base interactions energy: -958.426 where: short stacking energy: -426.734 Base-Backbone interact. energy: -4.581 local terms energy: -530.236214 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -121.527 flat angles C4'-P-C4' energy: -114.368 flat angles P-C4'-P energy: -91.003 tors. eta vs tors. theta energy: -90.504 Dist. restrs. and SS energy: 6.051 (S_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: 344 Temperature: 1.300000 Total energy: -1360.964099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.964099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.598196 (E_RNA) where: Base-Base interactions energy: -928.703 where: short stacking energy: -377.819 Base-Backbone interact. energy: -2.348 local terms energy: -436.547455 where: bonds (distance) C4'-P energy: -99.637 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -102.454 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 6.634 (S_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: 344 Temperature: 1.350000 Total energy: -1231.346795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.346795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.403209 (E_RNA) where: Base-Base interactions energy: -786.497 where: short stacking energy: -365.580 Base-Backbone interact. energy: -0.037 local terms energy: -454.869543 where: bonds (distance) C4'-P energy: -112.761 bonds (distance) P-C4' energy: -113.782 flat angles C4'-P-C4' energy: -95.341 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: 10.056 (S_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: -2475.845809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.845809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.414313 (E_RNA) where: Base-Base interactions energy: -1728.945 where: short stacking energy: -724.998 Base-Backbone interact. energy: -0.978 local terms energy: -753.491314 where: bonds (distance) C4'-P energy: -139.967 bonds (distance) P-C4' energy: -137.758 flat angles C4'-P-C4' energy: -156.570 flat angles P-C4'-P energy: -106.926 tors. eta vs tors. theta energy: -212.271 Dist. restrs. and SS energy: 7.569 (S_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: 345 Temperature: 0.950000 Total energy: -2349.190596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.190596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.860358 (E_RNA) where: Base-Base interactions energy: -1606.295 where: short stacking energy: -689.172 Base-Backbone interact. energy: -1.329 local terms energy: -745.235594 where: bonds (distance) C4'-P energy: -148.380 bonds (distance) P-C4' energy: -139.236 flat angles C4'-P-C4' energy: -154.051 flat angles P-C4'-P energy: -89.947 tors. eta vs tors. theta energy: -213.621 Dist. restrs. and SS energy: 3.670 (S_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: 345 Temperature: 1.000000 Total energy: -2168.507542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.507542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.548760 (E_RNA) where: Base-Base interactions energy: -1475.972 where: short stacking energy: -621.112 Base-Backbone interact. energy: -2.235 local terms energy: -691.341673 where: bonds (distance) C4'-P energy: -140.018 bonds (distance) P-C4' energy: -136.216 flat angles C4'-P-C4' energy: -147.725 flat angles P-C4'-P energy: -92.416 tors. eta vs tors. theta energy: -174.966 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2055.039415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.039415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.194357 (E_RNA) where: Base-Base interactions energy: -1387.474 where: short stacking energy: -580.227 Base-Backbone interact. energy: 2.883 local terms energy: -673.602671 where: bonds (distance) C4'-P energy: -116.548 bonds (distance) P-C4' energy: -138.760 flat angles C4'-P-C4' energy: -148.438 flat angles P-C4'-P energy: -100.216 tors. eta vs tors. theta energy: -169.641 Dist. restrs. and SS energy: 3.155 (S_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: 345 Temperature: 1.100000 Total energy: -1919.811795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.811795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.039672 (E_RNA) where: Base-Base interactions energy: -1313.818 where: short stacking energy: -574.365 Base-Backbone interact. energy: -1.108 local terms energy: -611.113780 where: bonds (distance) C4'-P energy: -115.514 bonds (distance) P-C4' energy: -118.613 flat angles C4'-P-C4' energy: -132.402 flat angles P-C4'-P energy: -81.528 tors. eta vs tors. theta energy: -163.058 Dist. restrs. and SS energy: 6.228 (S_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: 345 Temperature: 1.150000 Total energy: -1841.314000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.314000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.254754 (E_RNA) where: Base-Base interactions energy: -1230.437 where: short stacking energy: -500.249 Base-Backbone interact. energy: 0.813 local terms energy: -613.630218 where: bonds (distance) C4'-P energy: -118.277 bonds (distance) P-C4' energy: -125.680 flat angles C4'-P-C4' energy: -136.601 flat angles P-C4'-P energy: -98.211 tors. eta vs tors. theta energy: -134.862 Dist. restrs. and SS energy: 1.941 (S_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: 345 Temperature: 1.200000 Total energy: -1638.978786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.978786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.607357 (E_RNA) where: Base-Base interactions energy: -1088.108 where: short stacking energy: -481.230 Base-Backbone interact. energy: -3.520 local terms energy: -554.979454 where: bonds (distance) C4'-P energy: -104.694 bonds (distance) P-C4' energy: -125.158 flat angles C4'-P-C4' energy: -129.779 flat angles P-C4'-P energy: -73.252 tors. eta vs tors. theta energy: -122.097 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1508.444163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.444163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.080954 (E_RNA) where: Base-Base interactions energy: -983.193 where: short stacking energy: -398.790 Base-Backbone interact. energy: 1.923 local terms energy: -532.811346 where: bonds (distance) C4'-P energy: -124.555 bonds (distance) P-C4' energy: -113.921 flat angles C4'-P-C4' energy: -120.515 flat angles P-C4'-P energy: -70.037 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: 5.637 (S_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: 345 Temperature: 1.300000 Total energy: -1373.532874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.532874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.537175 (E_RNA) where: Base-Base interactions energy: -862.539 where: short stacking energy: -391.631 Base-Backbone interact. energy: -0.241 local terms energy: -521.757217 where: bonds (distance) C4'-P energy: -129.015 bonds (distance) P-C4' energy: -100.741 flat angles C4'-P-C4' energy: -110.425 flat angles P-C4'-P energy: -73.859 tors. eta vs tors. theta energy: -107.718 Dist. restrs. and SS energy: 11.004 (S_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: 345 Temperature: 1.350000 Total energy: -1225.921143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.921143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.695499 (E_RNA) where: Base-Base interactions energy: -793.930 where: short stacking energy: -357.237 Base-Backbone interact. energy: 2.722 local terms energy: -452.487448 where: bonds (distance) C4'-P energy: -88.161 bonds (distance) P-C4' energy: -121.385 flat angles C4'-P-C4' energy: -116.472 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -73.961 Dist. restrs. and SS energy: 17.774 (S_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: -2493.088982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.088982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.534989 (E_RNA) where: Base-Base interactions energy: -1735.901 where: short stacking energy: -710.850 Base-Backbone interact. energy: -3.110 local terms energy: -761.523848 where: bonds (distance) C4'-P energy: -136.124 bonds (distance) P-C4' energy: -129.954 flat angles C4'-P-C4' energy: -171.769 flat angles P-C4'-P energy: -111.611 tors. eta vs tors. theta energy: -212.066 Dist. restrs. and SS energy: 7.446 (S_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: 346 Temperature: 0.950000 Total energy: -2345.366446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.366446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.911379 (E_RNA) where: Base-Base interactions energy: -1608.036 where: short stacking energy: -686.912 Base-Backbone interact. energy: -4.969 local terms energy: -735.906262 where: bonds (distance) C4'-P energy: -121.242 bonds (distance) P-C4' energy: -139.346 flat angles C4'-P-C4' energy: -162.106 flat angles P-C4'-P energy: -100.030 tors. eta vs tors. theta energy: -213.183 Dist. restrs. and SS energy: 3.545 (S_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: 346 Temperature: 1.000000 Total energy: -2183.772641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.772641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.989739 (E_RNA) where: Base-Base interactions energy: -1483.441 where: short stacking energy: -647.134 Base-Backbone interact. energy: -2.095 local terms energy: -699.453712 where: bonds (distance) C4'-P energy: -126.454 bonds (distance) P-C4' energy: -134.491 flat angles C4'-P-C4' energy: -155.188 flat angles P-C4'-P energy: -91.913 tors. eta vs tors. theta energy: -191.408 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2044.945818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.945818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.791356 (E_RNA) where: Base-Base interactions energy: -1374.740 where: short stacking energy: -600.095 Base-Backbone interact. energy: -2.132 local terms energy: -669.919240 where: bonds (distance) C4'-P energy: -116.658 bonds (distance) P-C4' energy: -144.367 flat angles C4'-P-C4' energy: -140.040 flat angles P-C4'-P energy: -90.559 tors. eta vs tors. theta energy: -178.295 Dist. restrs. and SS energy: 1.846 (S_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: -1939.382664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.382664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.165150 (E_RNA) where: Base-Base interactions energy: -1279.573 where: short stacking energy: -549.289 Base-Backbone interact. energy: -1.570 local terms energy: -663.021623 where: bonds (distance) C4'-P energy: -126.567 bonds (distance) P-C4' energy: -128.038 flat angles C4'-P-C4' energy: -141.001 flat angles P-C4'-P energy: -106.147 tors. eta vs tors. theta energy: -161.269 Dist. restrs. and SS energy: 4.782 (S_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: 346 Temperature: 1.150000 Total energy: -1842.311236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.311236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.977395 (E_RNA) where: Base-Base interactions energy: -1211.512 where: short stacking energy: -529.016 Base-Backbone interact. energy: -2.579 local terms energy: -632.886385 where: bonds (distance) C4'-P energy: -113.296 bonds (distance) P-C4' energy: -135.242 flat angles C4'-P-C4' energy: -121.905 flat angles P-C4'-P energy: -99.945 tors. eta vs tors. theta energy: -162.497 Dist. restrs. and SS energy: 4.666 (S_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: 346 Temperature: 1.200000 Total energy: -1653.717048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.717048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.558806 (E_RNA) where: Base-Base interactions energy: -1081.409 where: short stacking energy: -489.633 Base-Backbone interact. energy: -2.058 local terms energy: -573.091475 where: bonds (distance) C4'-P energy: -96.484 bonds (distance) P-C4' energy: -121.441 flat angles C4'-P-C4' energy: -139.658 flat angles P-C4'-P energy: -78.795 tors. eta vs tors. theta energy: -136.714 Dist. restrs. and SS energy: 2.842 (S_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: 346 Temperature: 1.250000 Total energy: -1458.153543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.153543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.732706 (E_RNA) where: Base-Base interactions energy: -942.051 where: short stacking energy: -388.604 Base-Backbone interact. energy: 1.294 local terms energy: -519.976180 where: bonds (distance) C4'-P energy: -124.715 bonds (distance) P-C4' energy: -111.195 flat angles C4'-P-C4' energy: -121.514 flat angles P-C4'-P energy: -64.437 tors. eta vs tors. theta energy: -98.115 Dist. restrs. and SS energy: 2.579 (S_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: 346 Temperature: 1.300000 Total energy: -1388.610679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.610679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.047702 (E_RNA) where: Base-Base interactions energy: -916.730 where: short stacking energy: -379.141 Base-Backbone interact. energy: 0.661 local terms energy: -480.978657 where: bonds (distance) C4'-P energy: -107.799 bonds (distance) P-C4' energy: -108.786 flat angles C4'-P-C4' energy: -113.043 flat angles P-C4'-P energy: -71.346 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: 8.437 (S_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: 346 Temperature: 1.350000 Total energy: -1273.186556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.186556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.529513 (E_RNA) where: Base-Base interactions energy: -815.016 where: short stacking energy: -332.262 Base-Backbone interact. energy: 0.910 local terms energy: -467.423206 where: bonds (distance) C4'-P energy: -115.246 bonds (distance) P-C4' energy: -117.654 flat angles C4'-P-C4' energy: -110.671 flat angles P-C4'-P energy: -62.320 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 8.343 (S_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: -2483.348921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.348921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.396802 (E_RNA) where: Base-Base interactions energy: -1729.750 where: short stacking energy: -719.365 Base-Backbone interact. energy: -5.181 local terms energy: -759.465604 where: bonds (distance) C4'-P energy: -144.718 bonds (distance) P-C4' energy: -136.685 flat angles C4'-P-C4' energy: -162.872 flat angles P-C4'-P energy: -103.828 tors. eta vs tors. theta energy: -211.363 Dist. restrs. and SS energy: 11.048 (S_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: 347 Temperature: 0.950000 Total energy: -2327.429796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.302731 (E_RNA) where: Base-Base interactions energy: -1589.198 where: short stacking energy: -699.039 Base-Backbone interact. energy: -3.545 local terms energy: -737.559711 where: bonds (distance) C4'-P energy: -128.981 bonds (distance) P-C4' energy: -140.412 flat angles C4'-P-C4' energy: -154.952 flat angles P-C4'-P energy: -102.100 tors. eta vs tors. theta energy: -211.116 Dist. restrs. and SS energy: 2.873 (S_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: 347 Temperature: 1.000000 Total energy: -2174.336863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.193452 (E_RNA) where: Base-Base interactions energy: -1476.040 where: short stacking energy: -626.550 Base-Backbone interact. energy: -4.091 local terms energy: -695.061997 where: bonds (distance) C4'-P energy: -134.355 bonds (distance) P-C4' energy: -133.556 flat angles C4'-P-C4' energy: -135.512 flat angles P-C4'-P energy: -99.984 tors. eta vs tors. theta energy: -191.656 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2045.128367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.128367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.742231 (E_RNA) where: Base-Base interactions energy: -1393.305 where: short stacking energy: -610.762 Base-Backbone interact. energy: 1.884 local terms energy: -656.321452 where: bonds (distance) C4'-P energy: -118.698 bonds (distance) P-C4' energy: -121.428 flat angles C4'-P-C4' energy: -140.458 flat angles P-C4'-P energy: -95.443 tors. eta vs tors. theta energy: -180.294 Dist. restrs. and SS energy: 2.614 (S_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: -1882.517968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.517968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.467897 (E_RNA) where: Base-Base interactions energy: -1266.705 where: short stacking energy: -551.334 Base-Backbone interact. energy: 1.992 local terms energy: -627.755185 where: bonds (distance) C4'-P energy: -128.674 bonds (distance) P-C4' energy: -119.124 flat angles C4'-P-C4' energy: -140.700 flat angles P-C4'-P energy: -87.051 tors. eta vs tors. theta energy: -152.206 Dist. restrs. and SS energy: 9.950 (S_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: 347 Temperature: 1.150000 Total energy: -1832.619865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.619865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.661413 (E_RNA) where: Base-Base interactions energy: -1239.983 where: short stacking energy: -531.303 Base-Backbone interact. energy: 0.979 local terms energy: -597.656937 where: bonds (distance) C4'-P energy: -110.129 bonds (distance) P-C4' energy: -120.050 flat angles C4'-P-C4' energy: -138.257 flat angles P-C4'-P energy: -87.900 tors. eta vs tors. theta energy: -141.320 Dist. restrs. and SS energy: 4.042 (S_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: 347 Temperature: 1.200000 Total energy: -1632.917359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.917359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.381037 (E_RNA) where: Base-Base interactions energy: -1075.550 where: short stacking energy: -458.703 Base-Backbone interact. energy: -1.586 local terms energy: -562.245151 where: bonds (distance) C4'-P energy: -95.264 bonds (distance) P-C4' energy: -137.515 flat angles C4'-P-C4' energy: -136.183 flat angles P-C4'-P energy: -77.029 tors. eta vs tors. theta energy: -116.254 Dist. restrs. and SS energy: 6.464 (S_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: 347 Temperature: 1.250000 Total energy: -1419.316391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.316391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.570470 (E_RNA) where: Base-Base interactions energy: -913.699 where: short stacking energy: -390.754 Base-Backbone interact. energy: 6.740 local terms energy: -520.611196 where: bonds (distance) C4'-P energy: -114.666 bonds (distance) P-C4' energy: -125.695 flat angles C4'-P-C4' energy: -116.401 flat angles P-C4'-P energy: -73.184 tors. eta vs tors. theta energy: -90.666 Dist. restrs. and SS energy: 8.254 (S_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: 347 Temperature: 1.300000 Total energy: -1377.788230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.788230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.380100 (E_RNA) where: Base-Base interactions energy: -898.125 where: short stacking energy: -373.929 Base-Backbone interact. energy: -0.995 local terms energy: -487.259705 where: bonds (distance) C4'-P energy: -118.801 bonds (distance) P-C4' energy: -110.495 flat angles C4'-P-C4' energy: -121.108 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -88.234 Dist. restrs. and SS energy: 8.592 (S_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: 347 Temperature: 1.350000 Total energy: -1335.695651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.695651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.285806 (E_RNA) where: Base-Base interactions energy: -879.642 where: short stacking energy: -380.313 Base-Backbone interact. energy: -0.843 local terms energy: -460.800949 where: bonds (distance) C4'-P energy: -87.951 bonds (distance) P-C4' energy: -113.546 flat angles C4'-P-C4' energy: -110.990 flat angles P-C4'-P energy: -65.375 tors. eta vs tors. theta energy: -82.939 Dist. restrs. and SS energy: 5.590 (S_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: -2492.180391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.180391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.137135 (E_RNA) where: Base-Base interactions energy: -1748.733 where: short stacking energy: -717.931 Base-Backbone interact. energy: 2.398 local terms energy: -754.801965 where: bonds (distance) C4'-P energy: -135.266 bonds (distance) P-C4' energy: -140.061 flat angles C4'-P-C4' energy: -162.159 flat angles P-C4'-P energy: -103.639 tors. eta vs tors. theta energy: -213.678 Dist. restrs. and SS energy: 8.957 (S_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: 348 Temperature: 0.950000 Total energy: -2318.734271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.734271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.824731 (E_RNA) where: Base-Base interactions energy: -1606.931 where: short stacking energy: -699.107 Base-Backbone interact. energy: -1.005 local terms energy: -714.888528 where: bonds (distance) C4'-P energy: -121.440 bonds (distance) P-C4' energy: -127.220 flat angles C4'-P-C4' energy: -159.149 flat angles P-C4'-P energy: -96.059 tors. eta vs tors. theta energy: -211.020 Dist. restrs. and SS energy: 4.090 (S_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: 348 Temperature: 1.000000 Total energy: -2166.271264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.271264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.468922 (E_RNA) where: Base-Base interactions energy: -1481.501 where: short stacking energy: -621.118 Base-Backbone interact. energy: -1.071 local terms energy: -685.897167 where: bonds (distance) C4'-P energy: -127.007 bonds (distance) P-C4' energy: -125.616 flat angles C4'-P-C4' energy: -147.094 flat angles P-C4'-P energy: -102.255 tors. eta vs tors. theta energy: -183.925 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2038.464740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.464740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.807316 (E_RNA) where: Base-Base interactions energy: -1356.815 where: short stacking energy: -590.714 Base-Backbone interact. energy: -1.806 local terms energy: -682.186937 where: bonds (distance) C4'-P energy: -118.602 bonds (distance) P-C4' energy: -139.624 flat angles C4'-P-C4' energy: -150.313 flat angles P-C4'-P energy: -93.504 tors. eta vs tors. theta energy: -180.145 Dist. restrs. and SS energy: 2.343 (S_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: -1888.865399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.865399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.760977 (E_RNA) where: Base-Base interactions energy: -1274.700 where: short stacking energy: -551.541 Base-Backbone interact. energy: -0.637 local terms energy: -627.424411 where: bonds (distance) C4'-P energy: -121.469 bonds (distance) P-C4' energy: -141.037 flat angles C4'-P-C4' energy: -124.960 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -165.327 Dist. restrs. and SS energy: 13.896 (S_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: 348 Temperature: 1.150000 Total energy: -1839.832634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.832634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.931421 (E_RNA) where: Base-Base interactions energy: -1241.831 where: short stacking energy: -515.187 Base-Backbone interact. energy: -4.916 local terms energy: -597.184412 where: bonds (distance) C4'-P energy: -119.134 bonds (distance) P-C4' energy: -119.184 flat angles C4'-P-C4' energy: -124.641 flat angles P-C4'-P energy: -83.296 tors. eta vs tors. theta energy: -150.929 Dist. restrs. and SS energy: 4.099 (S_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: 348 Temperature: 1.200000 Total energy: -1658.501857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.501857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.034724 (E_RNA) where: Base-Base interactions energy: -1111.565 where: short stacking energy: -468.728 Base-Backbone interact. energy: 2.529 local terms energy: -555.998702 where: bonds (distance) C4'-P energy: -114.675 bonds (distance) P-C4' energy: -127.732 flat angles C4'-P-C4' energy: -116.638 flat angles P-C4'-P energy: -69.530 tors. eta vs tors. theta energy: -127.424 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1431.892179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.892179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.232214 (E_RNA) where: Base-Base interactions energy: -901.163 where: short stacking energy: -387.386 Base-Backbone interact. energy: 3.934 local terms energy: -542.003600 where: bonds (distance) C4'-P energy: -123.884 bonds (distance) P-C4' energy: -126.149 flat angles C4'-P-C4' energy: -117.481 flat angles P-C4'-P energy: -79.845 tors. eta vs tors. theta energy: -94.645 Dist. restrs. and SS energy: 7.340 (S_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: 348 Temperature: 1.300000 Total energy: -1396.864674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.864674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.500370 (E_RNA) where: Base-Base interactions energy: -901.008 where: short stacking energy: -354.523 Base-Backbone interact. energy: 0.822 local terms energy: -502.314983 where: bonds (distance) C4'-P energy: -108.337 bonds (distance) P-C4' energy: -114.269 flat angles C4'-P-C4' energy: -122.433 flat angles P-C4'-P energy: -82.468 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: 5.636 (S_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: 348 Temperature: 1.350000 Total energy: -1314.340517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.340517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.062495 (E_RNA) where: Base-Base interactions energy: -878.473 where: short stacking energy: -356.627 Base-Backbone interact. energy: 2.341 local terms energy: -443.930265 where: bonds (distance) C4'-P energy: -94.159 bonds (distance) P-C4' energy: -102.887 flat angles C4'-P-C4' energy: -93.391 flat angles P-C4'-P energy: -77.309 tors. eta vs tors. theta energy: -76.184 Dist. restrs. and SS energy: 5.722 (S_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: -2495.541698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.541698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.033927 (E_RNA) where: Base-Base interactions energy: -1734.960 where: short stacking energy: -710.469 Base-Backbone interact. energy: -0.962 local terms energy: -769.112515 where: bonds (distance) C4'-P energy: -152.675 bonds (distance) P-C4' energy: -143.126 flat angles C4'-P-C4' energy: -159.706 flat angles P-C4'-P energy: -105.419 tors. eta vs tors. theta energy: -208.187 Dist. restrs. and SS energy: 9.492 (S_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: 349 Temperature: 0.950000 Total energy: -2303.023577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.023577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.595993 (E_RNA) where: Base-Base interactions energy: -1525.772 where: short stacking energy: -659.259 Base-Backbone interact. energy: -4.434 local terms energy: -777.390150 where: bonds (distance) C4'-P energy: -145.140 bonds (distance) P-C4' energy: -149.785 flat angles C4'-P-C4' energy: -167.289 flat angles P-C4'-P energy: -109.561 tors. eta vs tors. theta energy: -205.615 Dist. restrs. and SS energy: 4.572 (S_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: 349 Temperature: 1.000000 Total energy: -2191.116889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.031790 (E_RNA) where: Base-Base interactions energy: -1474.979 where: short stacking energy: -631.895 Base-Backbone interact. energy: -2.600 local terms energy: -714.452625 where: bonds (distance) C4'-P energy: -137.252 bonds (distance) P-C4' energy: -132.063 flat angles C4'-P-C4' energy: -162.396 flat angles P-C4'-P energy: -86.720 tors. eta vs tors. theta energy: -196.022 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2068.737105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.737105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.265764 (E_RNA) where: Base-Base interactions energy: -1371.369 where: short stacking energy: -606.975 Base-Backbone interact. energy: -2.152 local terms energy: -697.744100 where: bonds (distance) C4'-P energy: -117.869 bonds (distance) P-C4' energy: -138.795 flat angles C4'-P-C4' energy: -148.748 flat angles P-C4'-P energy: -102.891 tors. eta vs tors. theta energy: -189.440 Dist. restrs. and SS energy: 2.529 (S_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: -1833.588365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.588365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.506288 (E_RNA) where: Base-Base interactions energy: -1258.726 where: short stacking energy: -515.089 Base-Backbone interact. energy: 5.035 local terms energy: -585.815517 where: bonds (distance) C4'-P energy: -110.419 bonds (distance) P-C4' energy: -134.917 flat angles C4'-P-C4' energy: -123.440 flat angles P-C4'-P energy: -86.558 tors. eta vs tors. theta energy: -130.482 Dist. restrs. and SS energy: 5.918 (S_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: 349 Temperature: 1.150000 Total energy: -1873.525881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.525881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.693624 (E_RNA) where: Base-Base interactions energy: -1256.621 where: short stacking energy: -514.041 Base-Backbone interact. energy: 4.817 local terms energy: -625.889884 where: bonds (distance) C4'-P energy: -114.676 bonds (distance) P-C4' energy: -112.486 flat angles C4'-P-C4' energy: -139.332 flat angles P-C4'-P energy: -99.764 tors. eta vs tors. theta energy: -159.633 Dist. restrs. and SS energy: 4.168 (S_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: 349 Temperature: 1.200000 Total energy: -1693.500627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.500627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.591750 (E_RNA) where: Base-Base interactions energy: -1100.089 where: short stacking energy: -483.827 Base-Backbone interact. energy: -2.279 local terms energy: -603.223594 where: bonds (distance) C4'-P energy: -131.959 bonds (distance) P-C4' energy: -132.275 flat angles C4'-P-C4' energy: -130.314 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -136.446 Dist. restrs. and SS energy: 12.091 (S_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: 349 Temperature: 1.250000 Total energy: -1452.470810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.470810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.413528 (E_RNA) where: Base-Base interactions energy: -932.180 where: short stacking energy: -417.548 Base-Backbone interact. energy: 1.548 local terms energy: -528.781146 where: bonds (distance) C4'-P energy: -118.942 bonds (distance) P-C4' energy: -107.836 flat angles C4'-P-C4' energy: -114.966 flat angles P-C4'-P energy: -84.644 tors. eta vs tors. theta energy: -102.392 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1400.171621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.171621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.120512 (E_RNA) where: Base-Base interactions energy: -911.382 where: short stacking energy: -388.472 Base-Backbone interact. energy: 1.351 local terms energy: -496.089431 where: bonds (distance) C4'-P energy: -110.177 bonds (distance) P-C4' energy: -106.234 flat angles C4'-P-C4' energy: -119.346 flat angles P-C4'-P energy: -71.843 tors. eta vs tors. theta energy: -88.490 Dist. restrs. and SS energy: 5.949 (S_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: 349 Temperature: 1.350000 Total energy: -1335.747044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.747044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.423258 (E_RNA) where: Base-Base interactions energy: -872.290 where: short stacking energy: -353.499 Base-Backbone interact. energy: -2.005 local terms energy: -470.127739 where: bonds (distance) C4'-P energy: -100.478 bonds (distance) P-C4' energy: -112.592 flat angles C4'-P-C4' energy: -115.855 flat angles P-C4'-P energy: -73.791 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: 8.676 (S_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: -2476.994937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.994937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.943734 (E_RNA) where: Base-Base interactions energy: -1736.961 where: short stacking energy: -697.752 Base-Backbone interact. energy: -4.289 local terms energy: -744.693923 where: bonds (distance) C4'-P energy: -134.515 bonds (distance) P-C4' energy: -147.463 flat angles C4'-P-C4' energy: -158.154 flat angles P-C4'-P energy: -101.685 tors. eta vs tors. theta energy: -202.877 Dist. restrs. and SS energy: 8.949 (S_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: 350 Temperature: 0.950000 Total energy: -2336.030280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.030280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.299850 (E_RNA) where: Base-Base interactions energy: -1610.631 where: short stacking energy: -696.249 Base-Backbone interact. energy: -3.827 local terms energy: -725.841750 where: bonds (distance) C4'-P energy: -129.684 bonds (distance) P-C4' energy: -126.675 flat angles C4'-P-C4' energy: -153.770 flat angles P-C4'-P energy: -101.112 tors. eta vs tors. theta energy: -214.602 Dist. restrs. and SS energy: 4.270 (S_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: -2200.398594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.398594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.484101 (E_RNA) where: Base-Base interactions energy: -1483.333 where: short stacking energy: -646.258 Base-Backbone interact. energy: -2.963 local terms energy: -715.188591 where: bonds (distance) C4'-P energy: -127.930 bonds (distance) P-C4' energy: -132.638 flat angles C4'-P-C4' energy: -151.039 flat angles P-C4'-P energy: -106.150 tors. eta vs tors. theta energy: -197.432 Dist. restrs. and SS energy: 1.086 (S_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: -2072.679667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.679667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.836056 (E_RNA) where: Base-Base interactions energy: -1375.755 where: short stacking energy: -609.145 Base-Backbone interact. energy: -0.909 local terms energy: -698.172023 where: bonds (distance) C4'-P energy: -132.637 bonds (distance) P-C4' energy: -117.905 flat angles C4'-P-C4' energy: -160.987 flat angles P-C4'-P energy: -94.288 tors. eta vs tors. theta energy: -192.354 Dist. restrs. and SS energy: 2.156 (S_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: 350 Temperature: 1.100000 Total energy: -1970.665720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.665720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.035017 (E_RNA) where: Base-Base interactions energy: -1303.854 where: short stacking energy: -559.487 Base-Backbone interact. energy: 3.477 local terms energy: -675.658482 where: bonds (distance) C4'-P energy: -102.420 bonds (distance) P-C4' energy: -151.210 flat angles C4'-P-C4' energy: -145.385 flat angles P-C4'-P energy: -103.493 tors. eta vs tors. theta energy: -173.151 Dist. restrs. and SS energy: 5.369 (S_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: 350 Temperature: 1.150000 Total energy: -1829.924330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.924330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.412335 (E_RNA) where: Base-Base interactions energy: -1214.524 where: short stacking energy: -501.919 Base-Backbone interact. energy: -0.601 local terms energy: -619.287017 where: bonds (distance) C4'-P energy: -112.898 bonds (distance) P-C4' energy: -139.236 flat angles C4'-P-C4' energy: -131.008 flat angles P-C4'-P energy: -94.630 tors. eta vs tors. theta energy: -141.514 Dist. restrs. and SS energy: 4.488 (S_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: 350 Temperature: 1.200000 Total energy: -1697.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.272109 (E_RNA) where: Base-Base interactions energy: -1129.709 where: short stacking energy: -471.818 Base-Backbone interact. energy: -1.646 local terms energy: -567.916317 where: bonds (distance) C4'-P energy: -100.013 bonds (distance) P-C4' energy: -127.972 flat angles C4'-P-C4' energy: -138.298 flat angles P-C4'-P energy: -78.055 tors. eta vs tors. theta energy: -123.579 Dist. restrs. and SS energy: 1.895 (S_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: 350 Temperature: 1.250000 Total energy: -1434.810925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.810925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.800798 (E_RNA) where: Base-Base interactions energy: -960.897 where: short stacking energy: -421.046 Base-Backbone interact. energy: -1.125 local terms energy: -488.778470 where: bonds (distance) C4'-P energy: -108.779 bonds (distance) P-C4' energy: -99.734 flat angles C4'-P-C4' energy: -125.970 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -107.679 Dist. restrs. and SS energy: 15.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1442.752814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.752814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.557520 (E_RNA) where: Base-Base interactions energy: -916.457 where: short stacking energy: -381.569 Base-Backbone interact. energy: -1.731 local terms energy: -529.369768 where: bonds (distance) C4'-P energy: -108.051 bonds (distance) P-C4' energy: -123.124 flat angles C4'-P-C4' energy: -118.769 flat angles P-C4'-P energy: -80.256 tors. eta vs tors. theta energy: -99.169 Dist. restrs. and SS energy: 4.805 (S_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: 350 Temperature: 1.350000 Total energy: -1282.804087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.804087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.149367 (E_RNA) where: Base-Base interactions energy: -812.274 where: short stacking energy: -349.869 Base-Backbone interact. energy: -2.045 local terms energy: -485.830457 where: bonds (distance) C4'-P energy: -108.315 bonds (distance) P-C4' energy: -114.626 flat angles C4'-P-C4' energy: -102.943 flat angles P-C4'-P energy: -69.321 tors. eta vs tors. theta energy: -90.625 Dist. restrs. and SS energy: 17.345 (S_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: -2479.151666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.151666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.670478 (E_RNA) where: Base-Base interactions energy: -1707.533 where: short stacking energy: -711.772 Base-Backbone interact. energy: -1.532 local terms energy: -778.604915 where: bonds (distance) C4'-P energy: -150.011 bonds (distance) P-C4' energy: -139.365 flat angles C4'-P-C4' energy: -168.142 flat angles P-C4'-P energy: -105.125 tors. eta vs tors. theta energy: -215.961 Dist. restrs. and SS energy: 8.519 (S_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: 351 Temperature: 0.950000 Total energy: -2338.948183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.948183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.569457 (E_RNA) where: Base-Base interactions energy: -1605.299 where: short stacking energy: -681.519 Base-Backbone interact. energy: -5.540 local terms energy: -732.729559 where: bonds (distance) C4'-P energy: -138.447 bonds (distance) P-C4' energy: -140.343 flat angles C4'-P-C4' energy: -153.392 flat angles P-C4'-P energy: -101.325 tors. eta vs tors. theta energy: -199.223 Dist. restrs. and SS energy: 4.621 (S_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: -2174.683031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.683031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.066359 (E_RNA) where: Base-Base interactions energy: -1485.695 where: short stacking energy: -618.994 Base-Backbone interact. energy: -2.095 local terms energy: -688.276264 where: bonds (distance) C4'-P energy: -99.316 bonds (distance) P-C4' energy: -133.558 flat angles C4'-P-C4' energy: -161.397 flat angles P-C4'-P energy: -102.982 tors. eta vs tors. theta energy: -191.023 Dist. restrs. and SS energy: 1.383 (S_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: -2027.161197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.161197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.762907 (E_RNA) where: Base-Base interactions energy: -1383.914 where: short stacking energy: -614.714 Base-Backbone interact. energy: 0.618 local terms energy: -646.467046 where: bonds (distance) C4'-P energy: -129.035 bonds (distance) P-C4' energy: -127.822 flat angles C4'-P-C4' energy: -137.248 flat angles P-C4'-P energy: -84.485 tors. eta vs tors. theta energy: -167.876 Dist. restrs. and SS energy: 2.602 (S_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: 351 Temperature: 1.100000 Total energy: -1908.472221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.472221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.629858 (E_RNA) where: Base-Base interactions energy: -1297.486 where: short stacking energy: -559.689 Base-Backbone interact. energy: 5.285 local terms energy: -620.428706 where: bonds (distance) C4'-P energy: -106.908 bonds (distance) P-C4' energy: -127.689 flat angles C4'-P-C4' energy: -138.954 flat angles P-C4'-P energy: -92.129 tors. eta vs tors. theta energy: -154.748 Dist. restrs. and SS energy: 4.158 (S_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: 351 Temperature: 1.150000 Total energy: -1797.187521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.187521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.155073 (E_RNA) where: Base-Base interactions energy: -1179.472 where: short stacking energy: -511.222 Base-Backbone interact. energy: -1.612 local terms energy: -621.071733 where: bonds (distance) C4'-P energy: -127.072 bonds (distance) P-C4' energy: -122.515 flat angles C4'-P-C4' energy: -142.193 flat angles P-C4'-P energy: -87.141 tors. eta vs tors. theta energy: -142.150 Dist. restrs. and SS energy: 4.968 (S_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: 351 Temperature: 1.200000 Total energy: -1636.748621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.748621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.452105 (E_RNA) where: Base-Base interactions energy: -1110.850 where: short stacking energy: -479.111 Base-Backbone interact. energy: 1.064 local terms energy: -532.666480 where: bonds (distance) C4'-P energy: -113.980 bonds (distance) P-C4' energy: -109.876 flat angles C4'-P-C4' energy: -109.645 flat angles P-C4'-P energy: -83.482 tors. eta vs tors. theta energy: -115.684 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1462.242679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.242679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.559383 (E_RNA) where: Base-Base interactions energy: -920.534 where: short stacking energy: -419.399 Base-Backbone interact. energy: -0.898 local terms energy: -546.128120 where: bonds (distance) C4'-P energy: -112.365 bonds (distance) P-C4' energy: -124.030 flat angles C4'-P-C4' energy: -117.102 flat angles P-C4'-P energy: -89.117 tors. eta vs tors. theta energy: -103.514 Dist. restrs. and SS energy: 5.317 (S_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: 351 Temperature: 1.300000 Total energy: -1357.369697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.369697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.040212 (E_RNA) where: Base-Base interactions energy: -853.304 where: short stacking energy: -358.126 Base-Backbone interact. energy: -0.627 local terms energy: -515.109000 where: bonds (distance) C4'-P energy: -115.261 bonds (distance) P-C4' energy: -127.688 flat angles C4'-P-C4' energy: -111.090 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -92.336 Dist. restrs. and SS energy: 11.671 (S_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: 351 Temperature: 1.350000 Total energy: -1279.957037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.957037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.426948 (E_RNA) where: Base-Base interactions energy: -847.410 where: short stacking energy: -355.401 Base-Backbone interact. energy: 0.197 local terms energy: -446.213430 where: bonds (distance) C4'-P energy: -100.545 bonds (distance) P-C4' energy: -100.763 flat angles C4'-P-C4' energy: -91.829 flat angles P-C4'-P energy: -82.107 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: 13.470 (S_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: -2485.716753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.716753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.492969 (E_RNA) where: Base-Base interactions energy: -1761.135 where: short stacking energy: -682.779 Base-Backbone interact. energy: -2.677 local terms energy: -729.681443 where: bonds (distance) C4'-P energy: -137.996 bonds (distance) P-C4' energy: -135.578 flat angles C4'-P-C4' energy: -149.132 flat angles P-C4'-P energy: -95.931 tors. eta vs tors. theta energy: -211.045 Dist. restrs. and SS energy: 7.776 (S_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: 352 Temperature: 0.950000 Total energy: -2351.289277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.289277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.992814 (E_RNA) where: Base-Base interactions energy: -1616.052 where: short stacking energy: -679.413 Base-Backbone interact. energy: -4.984 local terms energy: -734.957148 where: bonds (distance) C4'-P energy: -137.373 bonds (distance) P-C4' energy: -129.700 flat angles C4'-P-C4' energy: -148.593 flat angles P-C4'-P energy: -107.761 tors. eta vs tors. theta energy: -211.529 Dist. restrs. and SS energy: 4.704 (S_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: 352 Temperature: 1.000000 Total energy: -2180.722540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.722540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.152432 (E_RNA) where: Base-Base interactions energy: -1478.923 where: short stacking energy: -658.751 Base-Backbone interact. energy: -2.685 local terms energy: -700.543740 where: bonds (distance) C4'-P energy: -139.641 bonds (distance) P-C4' energy: -130.310 flat angles C4'-P-C4' energy: -142.614 flat angles P-C4'-P energy: -92.989 tors. eta vs tors. theta energy: -194.989 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2007.030805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.030805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.671117 (E_RNA) where: Base-Base interactions energy: -1345.317 where: short stacking energy: -557.822 Base-Backbone interact. energy: -3.464 local terms energy: -659.889253 where: bonds (distance) C4'-P energy: -128.730 bonds (distance) P-C4' energy: -116.399 flat angles C4'-P-C4' energy: -147.058 flat angles P-C4'-P energy: -105.976 tors. eta vs tors. theta energy: -161.725 Dist. restrs. and SS energy: 1.640 (S_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: 352 Temperature: 1.100000 Total energy: -1923.207919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.207919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.447634 (E_RNA) where: Base-Base interactions energy: -1303.090 where: short stacking energy: -571.319 Base-Backbone interact. energy: 3.142 local terms energy: -626.499585 where: bonds (distance) C4'-P energy: -126.044 bonds (distance) P-C4' energy: -127.639 flat angles C4'-P-C4' energy: -141.546 flat angles P-C4'-P energy: -91.703 tors. eta vs tors. theta energy: -139.568 Dist. restrs. and SS energy: 3.240 (S_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: -1837.176734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.176734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.762145 (E_RNA) where: Base-Base interactions energy: -1237.181 where: short stacking energy: -555.503 Base-Backbone interact. energy: -3.914 local terms energy: -601.666708 where: bonds (distance) C4'-P energy: -111.949 bonds (distance) P-C4' energy: -118.434 flat angles C4'-P-C4' energy: -135.751 flat angles P-C4'-P energy: -76.435 tors. eta vs tors. theta energy: -159.098 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1510.948137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.948137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.499721 (E_RNA) where: Base-Base interactions energy: -974.622 where: short stacking energy: -437.119 Base-Backbone interact. energy: -4.266 local terms energy: -538.611045 where: bonds (distance) C4'-P energy: -106.536 bonds (distance) P-C4' energy: -126.483 flat angles C4'-P-C4' energy: -140.177 flat angles P-C4'-P energy: -74.674 tors. eta vs tors. theta energy: -90.741 Dist. restrs. and SS energy: 6.552 (S_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: 352 Temperature: 1.250000 Total energy: -1551.913952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.913952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.953667 (E_RNA) where: Base-Base interactions energy: -1038.072 where: short stacking energy: -411.352 Base-Backbone interact. energy: 2.428 local terms energy: -520.310529 where: bonds (distance) C4'-P energy: -111.317 bonds (distance) P-C4' energy: -107.271 flat angles C4'-P-C4' energy: -136.169 flat angles P-C4'-P energy: -66.919 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: 4.040 (S_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: 352 Temperature: 1.300000 Total energy: -1377.677539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.677539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.356572 (E_RNA) where: Base-Base interactions energy: -906.777 where: short stacking energy: -391.746 Base-Backbone interact. energy: -2.708 local terms energy: -481.871894 where: bonds (distance) C4'-P energy: -96.984 bonds (distance) P-C4' energy: -111.940 flat angles C4'-P-C4' energy: -118.408 flat angles P-C4'-P energy: -65.620 tors. eta vs tors. theta energy: -88.920 Dist. restrs. and SS energy: 13.679 (S_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: 352 Temperature: 1.350000 Total energy: -1265.175688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.175688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.432523 (E_RNA) where: Base-Base interactions energy: -819.891 where: short stacking energy: -350.172 Base-Backbone interact. energy: 0.581 local terms energy: -452.121640 where: bonds (distance) C4'-P energy: -93.883 bonds (distance) P-C4' energy: -118.251 flat angles C4'-P-C4' energy: -97.774 flat angles P-C4'-P energy: -71.672 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: 6.257 (S_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: -2498.241398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.241398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.705531 (E_RNA) where: Base-Base interactions energy: -1718.535 where: short stacking energy: -684.021 Base-Backbone interact. energy: -4.789 local terms energy: -783.381941 where: bonds (distance) C4'-P energy: -156.308 bonds (distance) P-C4' energy: -143.508 flat angles C4'-P-C4' energy: -160.370 flat angles P-C4'-P energy: -114.993 tors. eta vs tors. theta energy: -208.203 Dist. restrs. and SS energy: 8.464 (S_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: 353 Temperature: 0.950000 Total energy: -2366.485430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.485430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.512818 (E_RNA) where: Base-Base interactions energy: -1600.942 where: short stacking energy: -682.310 Base-Backbone interact. energy: -5.523 local terms energy: -765.048036 where: bonds (distance) C4'-P energy: -134.877 bonds (distance) P-C4' energy: -132.230 flat angles C4'-P-C4' energy: -160.485 flat angles P-C4'-P energy: -115.426 tors. eta vs tors. theta energy: -222.030 Dist. restrs. and SS energy: 5.027 (S_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: 353 Temperature: 1.000000 Total energy: -2183.997873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.997873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.216535 (E_RNA) where: Base-Base interactions energy: -1465.578 where: short stacking energy: -631.061 Base-Backbone interact. energy: 2.423 local terms energy: -722.061629 where: bonds (distance) C4'-P energy: -134.698 bonds (distance) P-C4' energy: -142.504 flat angles C4'-P-C4' energy: -159.957 flat angles P-C4'-P energy: -93.264 tors. eta vs tors. theta energy: -191.640 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2040.949323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.949323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.000436 (E_RNA) where: Base-Base interactions energy: -1343.651 where: short stacking energy: -568.942 Base-Backbone interact. energy: -1.339 local terms energy: -697.010200 where: bonds (distance) C4'-P energy: -130.446 bonds (distance) P-C4' energy: -138.587 flat angles C4'-P-C4' energy: -147.235 flat angles P-C4'-P energy: -107.956 tors. eta vs tors. theta energy: -172.787 Dist. restrs. and SS energy: 1.051 (S_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: 353 Temperature: 1.100000 Total energy: -1901.453866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.453866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.452337 (E_RNA) where: Base-Base interactions energy: -1287.902 where: short stacking energy: -557.231 Base-Backbone interact. energy: -2.345 local terms energy: -615.205555 where: bonds (distance) C4'-P energy: -112.900 bonds (distance) P-C4' energy: -139.347 flat angles C4'-P-C4' energy: -126.095 flat angles P-C4'-P energy: -87.790 tors. eta vs tors. theta energy: -149.074 Dist. restrs. and SS energy: 3.998 (S_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: -1787.975020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.975020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.989209 (E_RNA) where: Base-Base interactions energy: -1206.161 where: short stacking energy: -518.916 Base-Backbone interact. energy: -1.931 local terms energy: -589.897637 where: bonds (distance) C4'-P energy: -108.485 bonds (distance) P-C4' energy: -121.320 flat angles C4'-P-C4' energy: -130.709 flat angles P-C4'-P energy: -89.152 tors. eta vs tors. theta energy: -140.231 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1518.536529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.536529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.446583 (E_RNA) where: Base-Base interactions energy: -993.477 where: short stacking energy: -425.896 Base-Backbone interact. energy: -3.211 local terms energy: -530.758862 where: bonds (distance) C4'-P energy: -98.805 bonds (distance) P-C4' energy: -144.799 flat angles C4'-P-C4' energy: -110.972 flat angles P-C4'-P energy: -71.885 tors. eta vs tors. theta energy: -104.299 Dist. restrs. and SS energy: 8.910 (S_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: 353 Temperature: 1.250000 Total energy: -1577.899935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.899935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.850375 (E_RNA) where: Base-Base interactions energy: -1026.961 where: short stacking energy: -438.074 Base-Backbone interact. energy: -1.283 local terms energy: -558.605844 where: bonds (distance) C4'-P energy: -102.952 bonds (distance) P-C4' energy: -136.964 flat angles C4'-P-C4' energy: -131.952 flat angles P-C4'-P energy: -74.604 tors. eta vs tors. theta energy: -112.134 Dist. restrs. and SS energy: 8.950 (S_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: 353 Temperature: 1.300000 Total energy: -1342.355940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.355940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.041538 (E_RNA) where: Base-Base interactions energy: -904.294 where: short stacking energy: -376.800 Base-Backbone interact. energy: -1.127 local terms energy: -448.620537 where: bonds (distance) C4'-P energy: -107.626 bonds (distance) P-C4' energy: -112.151 flat angles C4'-P-C4' energy: -115.642 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 11.686 (S_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: 353 Temperature: 1.350000 Total energy: -1220.335221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.335221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.767361 (E_RNA) where: Base-Base interactions energy: -761.885 where: short stacking energy: -324.624 Base-Backbone interact. energy: -2.766 local terms energy: -471.116179 where: bonds (distance) C4'-P energy: -107.367 bonds (distance) P-C4' energy: -131.503 flat angles C4'-P-C4' energy: -116.338 flat angles P-C4'-P energy: -63.880 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 15.432 (S_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: -2509.487119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.487119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.712565 (E_RNA) where: Base-Base interactions energy: -1769.389 where: short stacking energy: -723.176 Base-Backbone interact. energy: -0.719 local terms energy: -746.605001 where: bonds (distance) C4'-P energy: -135.348 bonds (distance) P-C4' energy: -144.415 flat angles C4'-P-C4' energy: -153.618 flat angles P-C4'-P energy: -103.640 tors. eta vs tors. theta energy: -209.584 Dist. restrs. and SS energy: 7.225 (S_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: 354 Temperature: 0.950000 Total energy: -2366.818377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.818377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.447061 (E_RNA) where: Base-Base interactions energy: -1632.489 where: short stacking energy: -728.457 Base-Backbone interact. energy: -2.690 local terms energy: -735.268108 where: bonds (distance) C4'-P energy: -133.550 bonds (distance) P-C4' energy: -132.983 flat angles C4'-P-C4' energy: -166.471 flat angles P-C4'-P energy: -88.083 tors. eta vs tors. theta energy: -214.181 Dist. restrs. and SS energy: 3.629 (S_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: 354 Temperature: 1.000000 Total energy: -2166.877074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.877074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.134369 (E_RNA) where: Base-Base interactions energy: -1452.185 where: short stacking energy: -627.945 Base-Backbone interact. energy: 1.152 local terms energy: -717.100686 where: bonds (distance) C4'-P energy: -120.693 bonds (distance) P-C4' energy: -140.496 flat angles C4'-P-C4' energy: -157.845 flat angles P-C4'-P energy: -100.025 tors. eta vs tors. theta energy: -198.041 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2062.115526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.115526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.560497 (E_RNA) where: Base-Base interactions energy: -1368.075 where: short stacking energy: -592.535 Base-Backbone interact. energy: -3.466 local terms energy: -693.019381 where: bonds (distance) C4'-P energy: -126.278 bonds (distance) P-C4' energy: -130.942 flat angles C4'-P-C4' energy: -146.083 flat angles P-C4'-P energy: -99.999 tors. eta vs tors. theta energy: -189.716 Dist. restrs. and SS energy: 2.445 (S_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: 354 Temperature: 1.100000 Total energy: -1879.476957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.476957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.106432 (E_RNA) where: Base-Base interactions energy: -1257.920 where: short stacking energy: -536.601 Base-Backbone interact. energy: -2.876 local terms energy: -620.310061 where: bonds (distance) C4'-P energy: -115.145 bonds (distance) P-C4' energy: -133.678 flat angles C4'-P-C4' energy: -146.681 flat angles P-C4'-P energy: -86.198 tors. eta vs tors. theta energy: -138.608 Dist. restrs. and SS energy: 1.629 (S_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: -1835.274582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.274582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.363528 (E_RNA) where: Base-Base interactions energy: -1223.215 where: short stacking energy: -506.784 Base-Backbone interact. energy: -2.232 local terms energy: -616.916679 where: bonds (distance) C4'-P energy: -110.442 bonds (distance) P-C4' energy: -127.191 flat angles C4'-P-C4' energy: -140.027 flat angles P-C4'-P energy: -87.496 tors. eta vs tors. theta energy: -151.761 Dist. restrs. and SS energy: 7.089 (S_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: 354 Temperature: 1.200000 Total energy: -1680.928853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.928853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.405586 (E_RNA) where: Base-Base interactions energy: -1103.038 where: short stacking energy: -485.352 Base-Backbone interact. energy: 5.689 local terms energy: -597.056838 where: bonds (distance) C4'-P energy: -119.043 bonds (distance) P-C4' energy: -130.290 flat angles C4'-P-C4' energy: -137.352 flat angles P-C4'-P energy: -75.500 tors. eta vs tors. theta energy: -134.872 Dist. restrs. and SS energy: 13.477 (S_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: 354 Temperature: 1.250000 Total energy: -1463.800311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.800311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.755860 (E_RNA) where: Base-Base interactions energy: -932.019 where: short stacking energy: -381.662 Base-Backbone interact. energy: -4.878 local terms energy: -528.859022 where: bonds (distance) C4'-P energy: -101.010 bonds (distance) P-C4' energy: -129.747 flat angles C4'-P-C4' energy: -121.782 flat angles P-C4'-P energy: -86.353 tors. eta vs tors. theta energy: -89.967 Dist. restrs. and SS energy: 1.956 (S_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: 354 Temperature: 1.300000 Total energy: -1323.916834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.916834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.052476 (E_RNA) where: Base-Base interactions energy: -845.386 where: short stacking energy: -357.064 Base-Backbone interact. energy: 1.847 local terms energy: -495.513690 where: bonds (distance) C4'-P energy: -122.042 bonds (distance) P-C4' energy: -113.043 flat angles C4'-P-C4' energy: -108.499 flat angles P-C4'-P energy: -77.928 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: 15.136 (S_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: 354 Temperature: 1.350000 Total energy: -1226.330410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.330410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.496358 (E_RNA) where: Base-Base interactions energy: -777.992 where: short stacking energy: -330.843 Base-Backbone interact. energy: 3.728 local terms energy: -467.232094 where: bonds (distance) C4'-P energy: -112.965 bonds (distance) P-C4' energy: -102.523 flat angles C4'-P-C4' energy: -117.294 flat angles P-C4'-P energy: -74.187 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 15.166 (S_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: -2485.820436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.820436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.165390 (E_RNA) where: Base-Base interactions energy: -1734.454 where: short stacking energy: -677.237 Base-Backbone interact. energy: 1.376 local terms energy: -762.086958 where: bonds (distance) C4'-P energy: -152.764 bonds (distance) P-C4' energy: -140.854 flat angles C4'-P-C4' energy: -164.389 flat angles P-C4'-P energy: -92.048 tors. eta vs tors. theta energy: -212.032 Dist. restrs. and SS energy: 9.345 (S_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: 355 Temperature: 0.950000 Total energy: -2352.905500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.905500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.388505 (E_RNA) where: Base-Base interactions energy: -1609.862 where: short stacking energy: -677.277 Base-Backbone interact. energy: -7.722 local terms energy: -738.804904 where: bonds (distance) C4'-P energy: -126.423 bonds (distance) P-C4' energy: -147.313 flat angles C4'-P-C4' energy: -157.877 flat angles P-C4'-P energy: -99.464 tors. eta vs tors. theta energy: -207.728 Dist. restrs. and SS energy: 3.483 (S_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: 355 Temperature: 1.000000 Total energy: -2136.556587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.556587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.577638 (E_RNA) where: Base-Base interactions energy: -1426.943 where: short stacking energy: -608.828 Base-Backbone interact. energy: -1.410 local terms energy: -710.225122 where: bonds (distance) C4'-P energy: -123.200 bonds (distance) P-C4' energy: -138.572 flat angles C4'-P-C4' energy: -163.613 flat angles P-C4'-P energy: -111.929 tors. eta vs tors. theta energy: -172.912 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2070.958190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.958190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.357674 (E_RNA) where: Base-Base interactions energy: -1377.932 where: short stacking energy: -576.853 Base-Backbone interact. energy: -1.538 local terms energy: -693.886832 where: bonds (distance) C4'-P energy: -137.457 bonds (distance) P-C4' energy: -138.708 flat angles C4'-P-C4' energy: -136.471 flat angles P-C4'-P energy: -94.397 tors. eta vs tors. theta energy: -186.854 Dist. restrs. and SS energy: 2.399 (S_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: 355 Temperature: 1.100000 Total energy: -1846.776504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.776504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.524671 (E_RNA) where: Base-Base interactions energy: -1235.898 where: short stacking energy: -546.663 Base-Backbone interact. energy: -4.128 local terms energy: -609.498190 where: bonds (distance) C4'-P energy: -104.045 bonds (distance) P-C4' energy: -124.375 flat angles C4'-P-C4' energy: -144.205 flat angles P-C4'-P energy: -84.714 tors. eta vs tors. theta energy: -152.160 Dist. restrs. and SS energy: 2.748 (S_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: -1880.340989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.340989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.600806 (E_RNA) where: Base-Base interactions energy: -1256.655 where: short stacking energy: -533.495 Base-Backbone interact. energy: -1.633 local terms energy: -629.313082 where: bonds (distance) C4'-P energy: -117.687 bonds (distance) P-C4' energy: -119.075 flat angles C4'-P-C4' energy: -148.617 flat angles P-C4'-P energy: -92.558 tors. eta vs tors. theta energy: -151.375 Dist. restrs. and SS energy: 7.260 (S_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: 355 Temperature: 1.200000 Total energy: -1626.916151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.916151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.868681 (E_RNA) where: Base-Base interactions energy: -1069.328 where: short stacking energy: -463.773 Base-Backbone interact. energy: 0.808 local terms energy: -566.349098 where: bonds (distance) C4'-P energy: -125.144 bonds (distance) P-C4' energy: -100.104 flat angles C4'-P-C4' energy: -131.889 flat angles P-C4'-P energy: -81.675 tors. eta vs tors. theta energy: -127.537 Dist. restrs. and SS energy: 7.953 (S_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: 355 Temperature: 1.250000 Total energy: -1473.976315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.976315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.406319 (E_RNA) where: Base-Base interactions energy: -956.372 where: short stacking energy: -412.488 Base-Backbone interact. energy: -0.946 local terms energy: -520.089029 where: bonds (distance) C4'-P energy: -117.289 bonds (distance) P-C4' energy: -116.753 flat angles C4'-P-C4' energy: -117.345 flat angles P-C4'-P energy: -79.689 tors. eta vs tors. theta energy: -89.014 Dist. restrs. and SS energy: 3.430 (S_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: 355 Temperature: 1.300000 Total energy: -1341.828282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.828282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.799617 (E_RNA) where: Base-Base interactions energy: -875.482 where: short stacking energy: -346.056 Base-Backbone interact. energy: -2.084 local terms energy: -467.234082 where: bonds (distance) C4'-P energy: -83.216 bonds (distance) P-C4' energy: -123.929 flat angles C4'-P-C4' energy: -127.180 flat angles P-C4'-P energy: -56.890 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 2.971 (S_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: 355 Temperature: 1.350000 Total energy: -1223.306247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.306247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.955816 (E_RNA) where: Base-Base interactions energy: -767.956 where: short stacking energy: -333.250 Base-Backbone interact. energy: -0.572 local terms energy: -472.427404 where: bonds (distance) C4'-P energy: -101.632 bonds (distance) P-C4' energy: -113.993 flat angles C4'-P-C4' energy: -110.104 flat angles P-C4'-P energy: -59.759 tors. eta vs tors. theta energy: -86.939 Dist. restrs. and SS energy: 17.650 (S_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: -2483.734583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.734583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.594830 (E_RNA) where: Base-Base interactions energy: -1739.103 where: short stacking energy: -698.038 Base-Backbone interact. energy: -5.834 local terms energy: -747.658335 where: bonds (distance) C4'-P energy: -141.290 bonds (distance) P-C4' energy: -146.691 flat angles C4'-P-C4' energy: -151.067 flat angles P-C4'-P energy: -98.113 tors. eta vs tors. theta energy: -210.498 Dist. restrs. and SS energy: 8.860 (S_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: 356 Temperature: 0.950000 Total energy: -2344.320853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.320853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.525302 (E_RNA) where: Base-Base interactions energy: -1583.487 where: short stacking energy: -671.714 Base-Backbone interact. energy: -2.929 local terms energy: -762.109760 where: bonds (distance) C4'-P energy: -142.785 bonds (distance) P-C4' energy: -148.716 flat angles C4'-P-C4' energy: -158.560 flat angles P-C4'-P energy: -91.608 tors. eta vs tors. theta energy: -220.440 Dist. restrs. and SS energy: 4.204 (S_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: 356 Temperature: 1.000000 Total energy: -2175.212943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.212943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.889790 (E_RNA) where: Base-Base interactions energy: -1452.387 where: short stacking energy: -639.001 Base-Backbone interact. energy: -2.848 local terms energy: -720.654721 where: bonds (distance) C4'-P energy: -127.237 bonds (distance) P-C4' energy: -125.083 flat angles C4'-P-C4' energy: -168.106 flat angles P-C4'-P energy: -101.692 tors. eta vs tors. theta energy: -198.538 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2089.525849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.525849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.437876 (E_RNA) where: Base-Base interactions energy: -1429.477 where: short stacking energy: -602.299 Base-Backbone interact. energy: -4.342 local terms energy: -656.618249 where: bonds (distance) C4'-P energy: -113.441 bonds (distance) P-C4' energy: -125.252 flat angles C4'-P-C4' energy: -140.087 flat angles P-C4'-P energy: -94.843 tors. eta vs tors. theta energy: -182.995 Dist. restrs. and SS energy: 0.912 (S_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: 356 Temperature: 1.100000 Total energy: -1836.025105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.025105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.934733 (E_RNA) where: Base-Base interactions energy: -1200.491 where: short stacking energy: -488.993 Base-Backbone interact. energy: 6.011 local terms energy: -643.454692 where: bonds (distance) C4'-P energy: -128.888 bonds (distance) P-C4' energy: -123.879 flat angles C4'-P-C4' energy: -149.859 flat angles P-C4'-P energy: -91.295 tors. eta vs tors. theta energy: -149.533 Dist. restrs. and SS energy: 1.910 (S_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: 356 Temperature: 1.150000 Total energy: -1824.011801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.011801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.725186 (E_RNA) where: Base-Base interactions energy: -1217.461 where: short stacking energy: -532.655 Base-Backbone interact. energy: 1.992 local terms energy: -621.256949 where: bonds (distance) C4'-P energy: -128.549 bonds (distance) P-C4' energy: -112.651 flat angles C4'-P-C4' energy: -134.507 flat angles P-C4'-P energy: -92.846 tors. eta vs tors. theta energy: -152.704 Dist. restrs. and SS energy: 12.713 (S_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: 356 Temperature: 1.200000 Total energy: -1645.198566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.198566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.065644 (E_RNA) where: Base-Base interactions energy: -1063.808 where: short stacking energy: -446.963 Base-Backbone interact. energy: -1.468 local terms energy: -584.789513 where: bonds (distance) C4'-P energy: -107.703 bonds (distance) P-C4' energy: -114.936 flat angles C4'-P-C4' energy: -151.011 flat angles P-C4'-P energy: -79.073 tors. eta vs tors. theta energy: -132.066 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1488.599818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.599818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.021389 (E_RNA) where: Base-Base interactions energy: -984.548 where: short stacking energy: -400.626 Base-Backbone interact. energy: -3.042 local terms energy: -502.431080 where: bonds (distance) C4'-P energy: -93.989 bonds (distance) P-C4' energy: -110.036 flat angles C4'-P-C4' energy: -128.042 flat angles P-C4'-P energy: -75.833 tors. eta vs tors. theta energy: -94.531 Dist. restrs. and SS energy: 1.422 (S_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: 356 Temperature: 1.300000 Total energy: -1354.561053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.561053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.485887 (E_RNA) where: Base-Base interactions energy: -885.058 where: short stacking energy: -366.462 Base-Backbone interact. energy: -2.095 local terms energy: -472.333450 where: bonds (distance) C4'-P energy: -105.187 bonds (distance) P-C4' energy: -95.677 flat angles C4'-P-C4' energy: -122.112 flat angles P-C4'-P energy: -65.882 tors. eta vs tors. theta energy: -83.475 Dist. restrs. and SS energy: 4.925 (S_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: 356 Temperature: 1.350000 Total energy: -1251.562840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.562840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.431420 (E_RNA) where: Base-Base interactions energy: -767.886 where: short stacking energy: -324.468 Base-Backbone interact. energy: -2.176 local terms energy: -492.368677 where: bonds (distance) C4'-P energy: -116.605 bonds (distance) P-C4' energy: -104.332 flat angles C4'-P-C4' energy: -121.174 flat angles P-C4'-P energy: -78.236 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: 10.869 (S_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: -2476.163777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.163777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.881848 (E_RNA) where: Base-Base interactions energy: -1727.057 where: short stacking energy: -722.632 Base-Backbone interact. energy: -5.673 local terms energy: -751.151955 where: bonds (distance) C4'-P energy: -139.973 bonds (distance) P-C4' energy: -128.971 flat angles C4'-P-C4' energy: -147.237 flat angles P-C4'-P energy: -123.967 tors. eta vs tors. theta energy: -211.003 Dist. restrs. and SS energy: 7.718 (S_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: 357 Temperature: 0.950000 Total energy: -2348.977532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.977532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.722943 (E_RNA) where: Base-Base interactions energy: -1614.274 where: short stacking energy: -725.153 Base-Backbone interact. energy: -3.786 local terms energy: -734.662729 where: bonds (distance) C4'-P energy: -114.771 bonds (distance) P-C4' energy: -140.954 flat angles C4'-P-C4' energy: -157.263 flat angles P-C4'-P energy: -101.244 tors. eta vs tors. theta energy: -220.431 Dist. restrs. and SS energy: 3.745 (S_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: 357 Temperature: 1.000000 Total energy: -2168.133738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.133738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.953320 (E_RNA) where: Base-Base interactions energy: -1468.601 where: short stacking energy: -641.168 Base-Backbone interact. energy: 0.189 local terms energy: -701.541951 where: bonds (distance) C4'-P energy: -138.694 bonds (distance) P-C4' energy: -127.229 flat angles C4'-P-C4' energy: -138.137 flat angles P-C4'-P energy: -100.650 tors. eta vs tors. theta energy: -196.832 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2123.632095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.632095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.263883 (E_RNA) where: Base-Base interactions energy: -1446.405 where: short stacking energy: -604.541 Base-Backbone interact. energy: -2.576 local terms energy: -676.283020 where: bonds (distance) C4'-P energy: -121.311 bonds (distance) P-C4' energy: -127.566 flat angles C4'-P-C4' energy: -150.078 flat angles P-C4'-P energy: -87.922 tors. eta vs tors. theta energy: -189.407 Dist. restrs. and SS energy: 1.632 (S_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: 357 Temperature: 1.100000 Total energy: -1866.116082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.116082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.499591 (E_RNA) where: Base-Base interactions energy: -1243.613 where: short stacking energy: -542.983 Base-Backbone interact. energy: -3.568 local terms energy: -621.318866 where: bonds (distance) C4'-P energy: -122.942 bonds (distance) P-C4' energy: -116.065 flat angles C4'-P-C4' energy: -163.611 flat angles P-C4'-P energy: -65.747 tors. eta vs tors. theta energy: -152.954 Dist. restrs. and SS energy: 2.384 (S_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: 357 Temperature: 1.150000 Total energy: -1703.721641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.721641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.369946 (E_RNA) where: Base-Base interactions energy: -1122.141 where: short stacking energy: -487.590 Base-Backbone interact. energy: 3.751 local terms energy: -588.979681 where: bonds (distance) C4'-P energy: -117.193 bonds (distance) P-C4' energy: -118.550 flat angles C4'-P-C4' energy: -137.657 flat angles P-C4'-P energy: -74.534 tors. eta vs tors. theta energy: -141.047 Dist. restrs. and SS energy: 3.648 (S_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: 357 Temperature: 1.200000 Total energy: -1621.981087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.981087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.449509 (E_RNA) where: Base-Base interactions energy: -1057.799 where: short stacking energy: -433.986 Base-Backbone interact. energy: -4.294 local terms energy: -569.356894 where: bonds (distance) C4'-P energy: -121.307 bonds (distance) P-C4' energy: -121.496 flat angles C4'-P-C4' energy: -119.156 flat angles P-C4'-P energy: -87.606 tors. eta vs tors. theta energy: -119.792 Dist. restrs. and SS energy: 9.468 (S_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: 357 Temperature: 1.250000 Total energy: -1529.180273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.180273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.317154 (E_RNA) where: Base-Base interactions energy: -984.021 where: short stacking energy: -426.666 Base-Backbone interact. energy: 0.171 local terms energy: -548.467608 where: bonds (distance) C4'-P energy: -118.765 bonds (distance) P-C4' energy: -123.695 flat angles C4'-P-C4' energy: -121.936 flat angles P-C4'-P energy: -75.497 tors. eta vs tors. theta energy: -108.574 Dist. restrs. and SS energy: 3.137 (S_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: 357 Temperature: 1.300000 Total energy: -1316.836493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.836493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.258672 (E_RNA) where: Base-Base interactions energy: -875.860 where: short stacking energy: -377.208 Base-Backbone interact. energy: -1.990 local terms energy: -449.408112 where: bonds (distance) C4'-P energy: -119.442 bonds (distance) P-C4' energy: -97.516 flat angles C4'-P-C4' energy: -98.179 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -73.579 Dist. restrs. and SS energy: 10.422 (S_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: 357 Temperature: 1.350000 Total energy: -1227.253520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.253520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.155548 (E_RNA) where: Base-Base interactions energy: -776.369 where: short stacking energy: -342.993 Base-Backbone interact. energy: 2.207 local terms energy: -467.993408 where: bonds (distance) C4'-P energy: -92.507 bonds (distance) P-C4' energy: -125.773 flat angles C4'-P-C4' energy: -114.094 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -86.039 Dist. restrs. and SS energy: 14.902 (S_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: -2550.848730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.848730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.192292 (E_RNA) where: Base-Base interactions energy: -1767.318 where: short stacking energy: -719.652 Base-Backbone interact. energy: -4.185 local terms energy: -787.689449 where: bonds (distance) C4'-P energy: -130.317 bonds (distance) P-C4' energy: -157.978 flat angles C4'-P-C4' energy: -165.430 flat angles P-C4'-P energy: -116.335 tors. eta vs tors. theta energy: -217.630 Dist. restrs. and SS energy: 8.344 (S_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: 358 Temperature: 0.950000 Total energy: -2352.735048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.735048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.744986 (E_RNA) where: Base-Base interactions energy: -1571.579 where: short stacking energy: -685.284 Base-Backbone interact. energy: -5.853 local terms energy: -779.312924 where: bonds (distance) C4'-P energy: -137.336 bonds (distance) P-C4' energy: -148.095 flat angles C4'-P-C4' energy: -158.438 flat angles P-C4'-P energy: -114.936 tors. eta vs tors. theta energy: -220.507 Dist. restrs. and SS energy: 4.010 (S_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: 358 Temperature: 1.000000 Total energy: -2173.329089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.329089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.456888 (E_RNA) where: Base-Base interactions energy: -1470.107 where: short stacking energy: -634.121 Base-Backbone interact. energy: -3.321 local terms energy: -701.029414 where: bonds (distance) C4'-P energy: -116.404 bonds (distance) P-C4' energy: -138.045 flat angles C4'-P-C4' energy: -148.717 flat angles P-C4'-P energy: -105.616 tors. eta vs tors. theta energy: -192.248 Dist. restrs. and SS energy: 1.128 (S_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: 358 Temperature: 1.050000 Total energy: -2087.360129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.360129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.881962 (E_RNA) where: Base-Base interactions energy: -1426.495 where: short stacking energy: -608.106 Base-Backbone interact. energy: -3.995 local terms energy: -658.392522 where: bonds (distance) C4'-P energy: -126.614 bonds (distance) P-C4' energy: -114.643 flat angles C4'-P-C4' energy: -136.144 flat angles P-C4'-P energy: -97.689 tors. eta vs tors. theta energy: -183.304 Dist. restrs. and SS energy: 1.522 (S_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: 358 Temperature: 1.100000 Total energy: -1909.497959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.497959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.401282 (E_RNA) where: Base-Base interactions energy: -1284.848 where: short stacking energy: -521.184 Base-Backbone interact. energy: -5.116 local terms energy: -621.437475 where: bonds (distance) C4'-P energy: -132.793 bonds (distance) P-C4' energy: -119.434 flat angles C4'-P-C4' energy: -128.111 flat angles P-C4'-P energy: -89.207 tors. eta vs tors. theta energy: -151.892 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1768.625500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.625500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.353158 (E_RNA) where: Base-Base interactions energy: -1188.278 where: short stacking energy: -514.411 Base-Backbone interact. energy: -0.393 local terms energy: -593.682895 where: bonds (distance) C4'-P energy: -104.363 bonds (distance) P-C4' energy: -111.237 flat angles C4'-P-C4' energy: -136.073 flat angles P-C4'-P energy: -94.491 tors. eta vs tors. theta energy: -147.518 Dist. restrs. and SS energy: 13.728 (S_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: 358 Temperature: 1.200000 Total energy: -1585.637579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.637579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.084834 (E_RNA) where: Base-Base interactions energy: -1062.122 where: short stacking energy: -443.259 Base-Backbone interact. energy: 2.237 local terms energy: -538.200072 where: bonds (distance) C4'-P energy: -97.565 bonds (distance) P-C4' energy: -112.217 flat angles C4'-P-C4' energy: -125.849 flat angles P-C4'-P energy: -93.176 tors. eta vs tors. theta energy: -109.393 Dist. restrs. and SS energy: 12.447 (S_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: 358 Temperature: 1.250000 Total energy: -1517.048962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.048962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.407698 (E_RNA) where: Base-Base interactions energy: -978.498 where: short stacking energy: -412.051 Base-Backbone interact. energy: 2.173 local terms energy: -542.082214 where: bonds (distance) C4'-P energy: -113.085 bonds (distance) P-C4' energy: -122.678 flat angles C4'-P-C4' energy: -125.027 flat angles P-C4'-P energy: -73.904 tors. eta vs tors. theta energy: -107.389 Dist. restrs. and SS energy: 1.359 (S_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: 358 Temperature: 1.300000 Total energy: -1348.537678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.537678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.625516 (E_RNA) where: Base-Base interactions energy: -881.956 where: short stacking energy: -365.320 Base-Backbone interact. energy: -3.340 local terms energy: -466.329523 where: bonds (distance) C4'-P energy: -106.394 bonds (distance) P-C4' energy: -107.489 flat angles C4'-P-C4' energy: -100.288 flat angles P-C4'-P energy: -68.287 tors. eta vs tors. theta energy: -83.872 Dist. restrs. and SS energy: 3.088 (S_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: 358 Temperature: 1.350000 Total energy: -1224.203562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.203562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.830449 (E_RNA) where: Base-Base interactions energy: -790.793 where: short stacking energy: -361.353 Base-Backbone interact. energy: 1.294 local terms energy: -443.331747 where: bonds (distance) C4'-P energy: -87.697 bonds (distance) P-C4' energy: -119.879 flat angles C4'-P-C4' energy: -119.220 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 8.627 (S_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: -2512.219873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.219873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.381141 (E_RNA) where: Base-Base interactions energy: -1755.717 where: short stacking energy: -702.801 Base-Backbone interact. energy: -3.474 local terms energy: -761.190308 where: bonds (distance) C4'-P energy: -138.519 bonds (distance) P-C4' energy: -144.822 flat angles C4'-P-C4' energy: -156.836 flat angles P-C4'-P energy: -108.433 tors. eta vs tors. theta energy: -212.580 Dist. restrs. and SS energy: 8.161 (S_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: 359 Temperature: 0.950000 Total energy: -2345.454568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.454568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.542810 (E_RNA) where: Base-Base interactions energy: -1575.449 where: short stacking energy: -675.967 Base-Backbone interact. energy: -4.034 local terms energy: -771.060538 where: bonds (distance) C4'-P energy: -141.367 bonds (distance) P-C4' energy: -149.077 flat angles C4'-P-C4' energy: -155.761 flat angles P-C4'-P energy: -108.749 tors. eta vs tors. theta energy: -216.106 Dist. restrs. and SS energy: 5.088 (S_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: 359 Temperature: 1.000000 Total energy: -2193.636327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.636327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.629745 (E_RNA) where: Base-Base interactions energy: -1475.110 where: short stacking energy: -667.281 Base-Backbone interact. energy: -3.947 local terms energy: -716.571872 where: bonds (distance) C4'-P energy: -132.316 bonds (distance) P-C4' energy: -127.064 flat angles C4'-P-C4' energy: -156.312 flat angles P-C4'-P energy: -101.343 tors. eta vs tors. theta energy: -199.536 Dist. restrs. and SS energy: 1.993 (S_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: 359 Temperature: 1.050000 Total energy: -2118.129037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.129037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.974458 (E_RNA) where: Base-Base interactions energy: -1452.462 where: short stacking energy: -606.850 Base-Backbone interact. energy: -1.091 local terms energy: -667.420949 where: bonds (distance) C4'-P energy: -118.384 bonds (distance) P-C4' energy: -127.850 flat angles C4'-P-C4' energy: -144.342 flat angles P-C4'-P energy: -85.458 tors. eta vs tors. theta energy: -191.387 Dist. restrs. and SS energy: 2.845 (S_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: 359 Temperature: 1.100000 Total energy: -1922.532935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.532935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.821451 (E_RNA) where: Base-Base interactions energy: -1314.253 where: short stacking energy: -560.897 Base-Backbone interact. energy: 0.632 local terms energy: -610.200016 where: bonds (distance) C4'-P energy: -119.556 bonds (distance) P-C4' energy: -123.552 flat angles C4'-P-C4' energy: -140.661 flat angles P-C4'-P energy: -77.571 tors. eta vs tors. theta energy: -148.859 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1736.259836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.259836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.503660 (E_RNA) where: Base-Base interactions energy: -1144.489 where: short stacking energy: -480.073 Base-Backbone interact. energy: -3.879 local terms energy: -602.135808 where: bonds (distance) C4'-P energy: -124.039 bonds (distance) P-C4' energy: -125.443 flat angles C4'-P-C4' energy: -119.994 flat angles P-C4'-P energy: -81.945 tors. eta vs tors. theta energy: -150.715 Dist. restrs. and SS energy: 14.244 (S_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: 359 Temperature: 1.200000 Total energy: -1650.767886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.767886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.106957 (E_RNA) where: Base-Base interactions energy: -1074.500 where: short stacking energy: -488.782 Base-Backbone interact. energy: -2.775 local terms energy: -581.832423 where: bonds (distance) C4'-P energy: -124.678 bonds (distance) P-C4' energy: -114.501 flat angles C4'-P-C4' energy: -119.614 flat angles P-C4'-P energy: -86.081 tors. eta vs tors. theta energy: -136.958 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1477.810139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.810139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.874788 (E_RNA) where: Base-Base interactions energy: -968.492 where: short stacking energy: -392.301 Base-Backbone interact. energy: 2.833 local terms energy: -514.215342 where: bonds (distance) C4'-P energy: -98.081 bonds (distance) P-C4' energy: -120.843 flat angles C4'-P-C4' energy: -109.216 flat angles P-C4'-P energy: -82.629 tors. eta vs tors. theta energy: -103.446 Dist. restrs. and SS energy: 2.065 (S_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: 359 Temperature: 1.300000 Total energy: -1341.263886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.263886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.742097 (E_RNA) where: Base-Base interactions energy: -899.791 where: short stacking energy: -390.128 Base-Backbone interact. energy: -0.969 local terms energy: -445.981656 where: bonds (distance) C4'-P energy: -98.267 bonds (distance) P-C4' energy: -119.012 flat angles C4'-P-C4' energy: -87.463 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -82.316 Dist. restrs. and SS energy: 5.478 (S_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: 359 Temperature: 1.350000 Total energy: -1282.575571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.575571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.910969 (E_RNA) where: Base-Base interactions energy: -830.329 where: short stacking energy: -350.582 Base-Backbone interact. energy: -2.844 local terms energy: -457.738566 where: bonds (distance) C4'-P energy: -103.714 bonds (distance) P-C4' energy: -116.309 flat angles C4'-P-C4' energy: -105.130 flat angles P-C4'-P energy: -69.878 tors. eta vs tors. theta energy: -62.708 Dist. restrs. and SS energy: 8.335 (S_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: -2506.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.754414 (E_RNA) where: Base-Base interactions energy: -1769.116 where: short stacking energy: -696.892 Base-Backbone interact. energy: -1.840 local terms energy: -745.798341 where: bonds (distance) C4'-P energy: -141.005 bonds (distance) P-C4' energy: -128.952 flat angles C4'-P-C4' energy: -153.659 flat angles P-C4'-P energy: -110.447 tors. eta vs tors. theta energy: -211.735 Dist. restrs. and SS energy: 10.139 (S_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: 360 Temperature: 0.950000 Total energy: -2350.000122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.000122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.165549 (E_RNA) where: Base-Base interactions energy: -1593.603 where: short stacking energy: -685.843 Base-Backbone interact. energy: -3.219 local terms energy: -756.342785 where: bonds (distance) C4'-P energy: -143.605 bonds (distance) P-C4' energy: -134.554 flat angles C4'-P-C4' energy: -160.588 flat angles P-C4'-P energy: -106.042 tors. eta vs tors. theta energy: -211.554 Dist. restrs. and SS energy: 3.165 (S_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: 360 Temperature: 1.000000 Total energy: -2164.794026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.794026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.609300 (E_RNA) where: Base-Base interactions energy: -1441.427 where: short stacking energy: -665.779 Base-Backbone interact. energy: -0.790 local terms energy: -725.392816 where: bonds (distance) C4'-P energy: -112.993 bonds (distance) P-C4' energy: -146.429 flat angles C4'-P-C4' energy: -158.655 flat angles P-C4'-P energy: -92.649 tors. eta vs tors. theta energy: -214.666 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2119.001678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.001678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.578760 (E_RNA) where: Base-Base interactions energy: -1417.460 where: short stacking energy: -615.372 Base-Backbone interact. energy: -0.869 local terms energy: -702.249743 where: bonds (distance) C4'-P energy: -129.553 bonds (distance) P-C4' energy: -127.692 flat angles C4'-P-C4' energy: -157.379 flat angles P-C4'-P energy: -107.010 tors. eta vs tors. theta energy: -180.615 Dist. restrs. and SS energy: 1.577 (S_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: 360 Temperature: 1.100000 Total energy: -1884.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.891938 (E_RNA) where: Base-Base interactions energy: -1283.060 where: short stacking energy: -537.333 Base-Backbone interact. energy: -3.772 local terms energy: -600.059409 where: bonds (distance) C4'-P energy: -114.107 bonds (distance) P-C4' energy: -115.856 flat angles C4'-P-C4' energy: -160.366 flat angles P-C4'-P energy: -79.221 tors. eta vs tors. theta energy: -130.511 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1769.250859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.250859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.029365 (E_RNA) where: Base-Base interactions energy: -1164.606 where: short stacking energy: -477.413 Base-Backbone interact. energy: -1.858 local terms energy: -608.565044 where: bonds (distance) C4'-P energy: -141.381 bonds (distance) P-C4' energy: -119.578 flat angles C4'-P-C4' energy: -132.821 flat angles P-C4'-P energy: -83.542 tors. eta vs tors. theta energy: -131.243 Dist. restrs. and SS energy: 5.779 (S_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: 360 Temperature: 1.200000 Total energy: -1575.639876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.639876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.360638 (E_RNA) where: Base-Base interactions energy: -1061.167 where: short stacking energy: -436.091 Base-Backbone interact. energy: 0.152 local terms energy: -531.345445 where: bonds (distance) C4'-P energy: -101.424 bonds (distance) P-C4' energy: -116.404 flat angles C4'-P-C4' energy: -120.849 flat angles P-C4'-P energy: -82.608 tors. eta vs tors. theta energy: -110.061 Dist. restrs. and SS energy: 16.721 (S_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: 360 Temperature: 1.250000 Total energy: -1475.251693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.251693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.613095 (E_RNA) where: Base-Base interactions energy: -979.635 where: short stacking energy: -404.676 Base-Backbone interact. energy: -2.279 local terms energy: -495.699488 where: bonds (distance) C4'-P energy: -90.990 bonds (distance) P-C4' energy: -120.413 flat angles C4'-P-C4' energy: -120.168 flat angles P-C4'-P energy: -82.631 tors. eta vs tors. theta energy: -81.497 Dist. restrs. and SS energy: 2.361 (S_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: 360 Temperature: 1.300000 Total energy: -1323.601464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.601464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.210999 (E_RNA) where: Base-Base interactions energy: -856.650 where: short stacking energy: -355.740 Base-Backbone interact. energy: -0.673 local terms energy: -470.887428 where: bonds (distance) C4'-P energy: -89.006 bonds (distance) P-C4' energy: -110.006 flat angles C4'-P-C4' energy: -119.486 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -93.152 Dist. restrs. and SS energy: 4.610 (S_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: 360 Temperature: 1.350000 Total energy: -1303.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.482706 (E_RNA) where: Base-Base interactions energy: -839.530 where: short stacking energy: -363.337 Base-Backbone interact. energy: 3.294 local terms energy: -478.247285 where: bonds (distance) C4'-P energy: -101.896 bonds (distance) P-C4' energy: -94.241 flat angles C4'-P-C4' energy: -114.509 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -102.130 Dist. restrs. and SS energy: 10.746 (S_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: -2484.799444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.799444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.089688 (E_RNA) where: Base-Base interactions energy: -1729.846 where: short stacking energy: -706.256 Base-Backbone interact. energy: -4.532 local terms energy: -757.710918 where: bonds (distance) C4'-P energy: -140.507 bonds (distance) P-C4' energy: -146.955 flat angles C4'-P-C4' energy: -154.510 flat angles P-C4'-P energy: -102.486 tors. eta vs tors. theta energy: -213.253 Dist. restrs. and SS energy: 7.290 (S_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: 361 Temperature: 0.950000 Total energy: -2334.811750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.811750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.306485 (E_RNA) where: Base-Base interactions energy: -1576.726 where: short stacking energy: -649.892 Base-Backbone interact. energy: -3.409 local terms energy: -758.172175 where: bonds (distance) C4'-P energy: -147.918 bonds (distance) P-C4' energy: -146.614 flat angles C4'-P-C4' energy: -158.083 flat angles P-C4'-P energy: -102.157 tors. eta vs tors. theta energy: -203.401 Dist. restrs. and SS energy: 3.495 (S_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: 361 Temperature: 1.000000 Total energy: -2176.843236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.843236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.428938 (E_RNA) where: Base-Base interactions energy: -1437.102 where: short stacking energy: -645.306 Base-Backbone interact. energy: -2.255 local terms energy: -739.071888 where: bonds (distance) C4'-P energy: -135.593 bonds (distance) P-C4' energy: -142.276 flat angles C4'-P-C4' energy: -153.676 flat angles P-C4'-P energy: -102.258 tors. eta vs tors. theta energy: -205.268 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2094.388592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.388592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.013617 (E_RNA) where: Base-Base interactions energy: -1428.143 where: short stacking energy: -606.585 Base-Backbone interact. energy: -3.535 local terms energy: -664.335898 where: bonds (distance) C4'-P energy: -106.929 bonds (distance) P-C4' energy: -139.671 flat angles C4'-P-C4' energy: -147.229 flat angles P-C4'-P energy: -93.599 tors. eta vs tors. theta energy: -176.908 Dist. restrs. and SS energy: 1.625 (S_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: 361 Temperature: 1.100000 Total energy: -1884.647444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.647444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.478275 (E_RNA) where: Base-Base interactions energy: -1291.601 where: short stacking energy: -555.022 Base-Backbone interact. energy: 3.753 local terms energy: -598.630947 where: bonds (distance) C4'-P energy: -113.611 bonds (distance) P-C4' energy: -133.165 flat angles C4'-P-C4' energy: -132.956 flat angles P-C4'-P energy: -82.973 tors. eta vs tors. theta energy: -135.926 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1800.340651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.340651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.618680 (E_RNA) where: Base-Base interactions energy: -1233.704 where: short stacking energy: -526.824 Base-Backbone interact. energy: -5.503 local terms energy: -570.411617 where: bonds (distance) C4'-P energy: -109.972 bonds (distance) P-C4' energy: -107.335 flat angles C4'-P-C4' energy: -137.704 flat angles P-C4'-P energy: -79.035 tors. eta vs tors. theta energy: -136.365 Dist. restrs. and SS energy: 9.278 (S_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: 361 Temperature: 1.200000 Total energy: -1603.762321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.762321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.913951 (E_RNA) where: Base-Base interactions energy: -1071.604 where: short stacking energy: -435.855 Base-Backbone interact. energy: -1.630 local terms energy: -541.680326 where: bonds (distance) C4'-P energy: -112.425 bonds (distance) P-C4' energy: -95.579 flat angles C4'-P-C4' energy: -130.952 flat angles P-C4'-P energy: -81.738 tors. eta vs tors. theta energy: -120.986 Dist. restrs. and SS energy: 11.152 (S_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: 361 Temperature: 1.250000 Total energy: -1459.558644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.558644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.499839 (E_RNA) where: Base-Base interactions energy: -950.458 where: short stacking energy: -406.089 Base-Backbone interact. energy: -0.598 local terms energy: -510.444323 where: bonds (distance) C4'-P energy: -117.934 bonds (distance) P-C4' energy: -113.317 flat angles C4'-P-C4' energy: -128.692 flat angles P-C4'-P energy: -64.576 tors. eta vs tors. theta energy: -85.925 Dist. restrs. and SS energy: 1.941 (S_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: 361 Temperature: 1.300000 Total energy: -1404.811711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.811711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.574037 (E_RNA) where: Base-Base interactions energy: -918.162 where: short stacking energy: -370.156 Base-Backbone interact. energy: -0.778 local terms energy: -490.634897 where: bonds (distance) C4'-P energy: -114.026 bonds (distance) P-C4' energy: -121.226 flat angles C4'-P-C4' energy: -124.195 flat angles P-C4'-P energy: -59.952 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 4.762 (S_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: 361 Temperature: 1.350000 Total energy: -1231.575190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.575190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.080926 (E_RNA) where: Base-Base interactions energy: -800.721 where: short stacking energy: -345.521 Base-Backbone interact. energy: -0.168 local terms energy: -444.191580 where: bonds (distance) C4'-P energy: -105.611 bonds (distance) P-C4' energy: -103.131 flat angles C4'-P-C4' energy: -112.216 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -66.576 Dist. restrs. and SS energy: 13.506 (S_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: -2519.796932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.796932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.051285 (E_RNA) where: Base-Base interactions energy: -1763.211 where: short stacking energy: -696.322 Base-Backbone interact. energy: -1.607 local terms energy: -763.233501 where: bonds (distance) C4'-P energy: -141.680 bonds (distance) P-C4' energy: -136.997 flat angles C4'-P-C4' energy: -164.114 flat angles P-C4'-P energy: -106.477 tors. eta vs tors. theta energy: -213.965 Dist. restrs. and SS energy: 8.254 (S_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: 362 Temperature: 0.950000 Total energy: -2367.430083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.430083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.513500 (E_RNA) where: Base-Base interactions energy: -1617.588 where: short stacking energy: -684.320 Base-Backbone interact. energy: -10.154 local terms energy: -742.770999 where: bonds (distance) C4'-P energy: -143.018 bonds (distance) P-C4' energy: -136.348 flat angles C4'-P-C4' energy: -159.842 flat angles P-C4'-P energy: -89.162 tors. eta vs tors. theta energy: -214.401 Dist. restrs. and SS energy: 3.083 (S_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: 362 Temperature: 1.000000 Total energy: -2175.241186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.241186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.095870 (E_RNA) where: Base-Base interactions energy: -1448.617 where: short stacking energy: -664.419 Base-Backbone interact. energy: 0.832 local terms energy: -728.311363 where: bonds (distance) C4'-P energy: -135.411 bonds (distance) P-C4' energy: -120.587 flat angles C4'-P-C4' energy: -153.972 flat angles P-C4'-P energy: -105.324 tors. eta vs tors. theta energy: -213.017 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2087.402762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.402762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.845862 (E_RNA) where: Base-Base interactions energy: -1404.167 where: short stacking energy: -607.856 Base-Backbone interact. energy: -6.296 local terms energy: -679.382946 where: bonds (distance) C4'-P energy: -135.815 bonds (distance) P-C4' energy: -134.820 flat angles C4'-P-C4' energy: -143.200 flat angles P-C4'-P energy: -87.384 tors. eta vs tors. theta energy: -178.164 Dist. restrs. and SS energy: 2.443 (S_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: 362 Temperature: 1.100000 Total energy: -1877.022500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.022500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.968464 (E_RNA) where: Base-Base interactions energy: -1267.923 where: short stacking energy: -535.739 Base-Backbone interact. energy: -0.394 local terms energy: -613.652266 where: bonds (distance) C4'-P energy: -109.313 bonds (distance) P-C4' energy: -116.823 flat angles C4'-P-C4' energy: -140.129 flat angles P-C4'-P energy: -94.881 tors. eta vs tors. theta energy: -152.507 Dist. restrs. and SS energy: 4.946 (S_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: -1798.490137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.297939 (E_RNA) where: Base-Base interactions energy: -1182.639 where: short stacking energy: -528.026 Base-Backbone interact. energy: -1.984 local terms energy: -619.674169 where: bonds (distance) C4'-P energy: -120.663 bonds (distance) P-C4' energy: -127.662 flat angles C4'-P-C4' energy: -150.527 flat angles P-C4'-P energy: -77.883 tors. eta vs tors. theta energy: -142.940 Dist. restrs. and SS energy: 5.808 (S_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: 362 Temperature: 1.200000 Total energy: -1580.859852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.859852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.407320 (E_RNA) where: Base-Base interactions energy: -1046.216 where: short stacking energy: -438.914 Base-Backbone interact. energy: -1.362 local terms energy: -543.828776 where: bonds (distance) C4'-P energy: -114.293 bonds (distance) P-C4' energy: -112.931 flat angles C4'-P-C4' energy: -123.528 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: -115.512 Dist. restrs. and SS energy: 10.547 (S_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: 362 Temperature: 1.250000 Total energy: -1535.835536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.835536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.783039 (E_RNA) where: Base-Base interactions energy: -1022.371 where: short stacking energy: -431.674 Base-Backbone interact. energy: -0.129 local terms energy: -515.283911 where: bonds (distance) C4'-P energy: -105.482 bonds (distance) P-C4' energy: -100.743 flat angles C4'-P-C4' energy: -132.722 flat angles P-C4'-P energy: -70.509 tors. eta vs tors. theta energy: -105.828 Dist. restrs. and SS energy: 1.948 (S_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: -1370.724087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.724087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.187591 (E_RNA) where: Base-Base interactions energy: -873.149 where: short stacking energy: -361.797 Base-Backbone interact. energy: -6.221 local terms energy: -494.817987 where: bonds (distance) C4'-P energy: -114.658 bonds (distance) P-C4' energy: -127.168 flat angles C4'-P-C4' energy: -116.955 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -87.240 Dist. restrs. and SS energy: 3.464 (S_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: 362 Temperature: 1.350000 Total energy: -1316.385667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.385667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.753187 (E_RNA) where: Base-Base interactions energy: -865.205 where: short stacking energy: -381.735 Base-Backbone interact. energy: -1.036 local terms energy: -464.512593 where: bonds (distance) C4'-P energy: -108.711 bonds (distance) P-C4' energy: -103.673 flat angles C4'-P-C4' energy: -109.147 flat angles P-C4'-P energy: -69.914 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: 14.368 (S_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: -2489.067364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.067364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.236399 (E_RNA) where: Base-Base interactions energy: -1767.107 where: short stacking energy: -683.443 Base-Backbone interact. energy: 0.421 local terms energy: -731.550093 where: bonds (distance) C4'-P energy: -135.695 bonds (distance) P-C4' energy: -122.581 flat angles C4'-P-C4' energy: -159.042 flat angles P-C4'-P energy: -102.351 tors. eta vs tors. theta energy: -211.881 Dist. restrs. and SS energy: 9.169 (S_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: 363 Temperature: 0.950000 Total energy: -2349.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.203692 (E_RNA) where: Base-Base interactions energy: -1604.760 where: short stacking energy: -688.930 Base-Backbone interact. energy: -2.834 local terms energy: -745.609929 where: bonds (distance) C4'-P energy: -142.012 bonds (distance) P-C4' energy: -130.818 flat angles C4'-P-C4' energy: -159.132 flat angles P-C4'-P energy: -93.160 tors. eta vs tors. theta energy: -220.488 Dist. restrs. and SS energy: 3.791 (S_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: 363 Temperature: 1.000000 Total energy: -2152.375278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.375278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.957842 (E_RNA) where: Base-Base interactions energy: -1442.874 where: short stacking energy: -627.822 Base-Backbone interact. energy: -1.599 local terms energy: -708.484779 where: bonds (distance) C4'-P energy: -127.483 bonds (distance) P-C4' energy: -145.429 flat angles C4'-P-C4' energy: -152.174 flat angles P-C4'-P energy: -97.361 tors. eta vs tors. theta energy: -186.038 Dist. restrs. and SS energy: 0.583 (S_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: 363 Temperature: 1.050000 Total energy: -2097.604183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.604183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.096055 (E_RNA) where: Base-Base interactions energy: -1427.885 where: short stacking energy: -590.051 Base-Backbone interact. energy: -0.876 local terms energy: -671.335323 where: bonds (distance) C4'-P energy: -129.824 bonds (distance) P-C4' energy: -126.825 flat angles C4'-P-C4' energy: -150.610 flat angles P-C4'-P energy: -86.791 tors. eta vs tors. theta energy: -177.285 Dist. restrs. and SS energy: 2.492 (S_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: 363 Temperature: 1.100000 Total energy: -1943.020402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.020402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.766215 (E_RNA) where: Base-Base interactions energy: -1297.424 where: short stacking energy: -563.840 Base-Backbone interact. energy: 0.854 local terms energy: -652.196629 where: bonds (distance) C4'-P energy: -125.999 bonds (distance) P-C4' energy: -119.923 flat angles C4'-P-C4' energy: -143.994 flat angles P-C4'-P energy: -98.572 tors. eta vs tors. theta energy: -163.708 Dist. restrs. and SS energy: 5.746 (S_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: 363 Temperature: 1.150000 Total energy: -1794.792085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.792085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.200769 (E_RNA) where: Base-Base interactions energy: -1231.601 where: short stacking energy: -516.319 Base-Backbone interact. energy: -2.271 local terms energy: -562.329040 where: bonds (distance) C4'-P energy: -93.698 bonds (distance) P-C4' energy: -121.546 flat angles C4'-P-C4' energy: -134.167 flat angles P-C4'-P energy: -94.659 tors. eta vs tors. theta energy: -118.258 Dist. restrs. and SS energy: 1.409 (S_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: 363 Temperature: 1.200000 Total energy: -1506.531063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.531063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.013211 (E_RNA) where: Base-Base interactions energy: -972.723 where: short stacking energy: -430.137 Base-Backbone interact. energy: -4.809 local terms energy: -536.480768 where: bonds (distance) C4'-P energy: -113.890 bonds (distance) P-C4' energy: -121.029 flat angles C4'-P-C4' energy: -118.812 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -120.552 Dist. restrs. and SS energy: 7.482 (S_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: 363 Temperature: 1.250000 Total energy: -1537.441930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.441930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.154212 (E_RNA) where: Base-Base interactions energy: -1008.932 where: short stacking energy: -452.642 Base-Backbone interact. energy: -3.623 local terms energy: -528.599364 where: bonds (distance) C4'-P energy: -128.728 bonds (distance) P-C4' energy: -118.024 flat angles C4'-P-C4' energy: -100.519 flat angles P-C4'-P energy: -64.083 tors. eta vs tors. theta energy: -117.245 Dist. restrs. and SS energy: 3.712 (S_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: -1383.195287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.195287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.341971 (E_RNA) where: Base-Base interactions energy: -869.247 where: short stacking energy: -406.117 Base-Backbone interact. energy: 0.521 local terms energy: -526.615733 where: bonds (distance) C4'-P energy: -104.902 bonds (distance) P-C4' energy: -126.262 flat angles C4'-P-C4' energy: -115.383 flat angles P-C4'-P energy: -74.314 tors. eta vs tors. theta energy: -105.755 Dist. restrs. and SS energy: 12.147 (S_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: 363 Temperature: 1.350000 Total energy: -1369.590383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.590383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.543760 (E_RNA) where: Base-Base interactions energy: -902.202 where: short stacking energy: -375.046 Base-Backbone interact. energy: -0.194 local terms energy: -469.147538 where: bonds (distance) C4'-P energy: -121.510 bonds (distance) P-C4' energy: -115.130 flat angles C4'-P-C4' energy: -107.870 flat angles P-C4'-P energy: -65.858 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 1.953 (S_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: -2496.682928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.682928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.202508 (E_RNA) where: Base-Base interactions energy: -1751.447 where: short stacking energy: -728.069 Base-Backbone interact. energy: 2.732 local terms energy: -756.487137 where: bonds (distance) C4'-P energy: -126.415 bonds (distance) P-C4' energy: -156.540 flat angles C4'-P-C4' energy: -152.420 flat angles P-C4'-P energy: -107.083 tors. eta vs tors. theta energy: -214.029 Dist. restrs. and SS energy: 8.520 (S_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: 364 Temperature: 0.950000 Total energy: -2324.737337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.737337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.418560 (E_RNA) where: Base-Base interactions energy: -1568.981 where: short stacking energy: -684.186 Base-Backbone interact. energy: 0.132 local terms energy: -758.570114 where: bonds (distance) C4'-P energy: -121.355 bonds (distance) P-C4' energy: -132.055 flat angles C4'-P-C4' energy: -159.805 flat angles P-C4'-P energy: -121.066 tors. eta vs tors. theta energy: -224.288 Dist. restrs. and SS energy: 2.681 (S_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: -2158.927982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.927982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.898522 (E_RNA) where: Base-Base interactions energy: -1461.741 where: short stacking energy: -626.022 Base-Backbone interact. energy: 0.123 local terms energy: -700.280281 where: bonds (distance) C4'-P energy: -136.156 bonds (distance) P-C4' energy: -129.853 flat angles C4'-P-C4' energy: -163.702 flat angles P-C4'-P energy: -93.603 tors. eta vs tors. theta energy: -176.966 Dist. restrs. and SS energy: 2.971 (S_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: 364 Temperature: 1.050000 Total energy: -2074.785837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.785837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.158427 (E_RNA) where: Base-Base interactions energy: -1398.027 where: short stacking energy: -613.565 Base-Backbone interact. energy: -2.690 local terms energy: -675.441912 where: bonds (distance) C4'-P energy: -114.312 bonds (distance) P-C4' energy: -133.872 flat angles C4'-P-C4' energy: -143.801 flat angles P-C4'-P energy: -89.006 tors. eta vs tors. theta energy: -194.452 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1974.807846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.807846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.873231 (E_RNA) where: Base-Base interactions energy: -1315.558 where: short stacking energy: -547.750 Base-Backbone interact. energy: -2.274 local terms energy: -660.041377 where: bonds (distance) C4'-P energy: -129.548 bonds (distance) P-C4' energy: -140.903 flat angles C4'-P-C4' energy: -135.397 flat angles P-C4'-P energy: -91.568 tors. eta vs tors. theta energy: -162.626 Dist. restrs. and SS energy: 3.065 (S_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: 364 Temperature: 1.150000 Total energy: -1746.939268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.939268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.675485 (E_RNA) where: Base-Base interactions energy: -1183.081 where: short stacking energy: -489.802 Base-Backbone interact. energy: 1.316 local terms energy: -567.910429 where: bonds (distance) C4'-P energy: -124.447 bonds (distance) P-C4' energy: -112.570 flat angles C4'-P-C4' energy: -128.056 flat angles P-C4'-P energy: -74.156 tors. eta vs tors. theta energy: -128.682 Dist. restrs. and SS energy: 2.736 (S_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: 364 Temperature: 1.200000 Total energy: -1527.952816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.952816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.893085 (E_RNA) where: Base-Base interactions energy: -1027.270 where: short stacking energy: -416.168 Base-Backbone interact. energy: 3.009 local terms energy: -514.631544 where: bonds (distance) C4'-P energy: -108.230 bonds (distance) P-C4' energy: -111.819 flat angles C4'-P-C4' energy: -123.835 flat angles P-C4'-P energy: -66.339 tors. eta vs tors. theta energy: -104.409 Dist. restrs. and SS energy: 10.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1477.943199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.943199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.325966 (E_RNA) where: Base-Base interactions energy: -947.715 where: short stacking energy: -435.396 Base-Backbone interact. energy: 0.971 local terms energy: -542.581032 where: bonds (distance) C4'-P energy: -107.422 bonds (distance) P-C4' energy: -110.959 flat angles C4'-P-C4' energy: -134.657 flat angles P-C4'-P energy: -94.196 tors. eta vs tors. theta energy: -95.347 Dist. restrs. and SS energy: 11.383 (S_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: 364 Temperature: 1.300000 Total energy: -1424.496214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.496214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.597997 (E_RNA) where: Base-Base interactions energy: -903.573 where: short stacking energy: -372.951 Base-Backbone interact. energy: -2.126 local terms energy: -522.899054 where: bonds (distance) C4'-P energy: -120.004 bonds (distance) P-C4' energy: -103.794 flat angles C4'-P-C4' energy: -128.427 flat angles P-C4'-P energy: -63.061 tors. eta vs tors. theta energy: -107.611 Dist. restrs. and SS energy: 4.102 (S_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: 364 Temperature: 1.350000 Total energy: -1249.916555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.916555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.449908 (E_RNA) where: Base-Base interactions energy: -827.738 where: short stacking energy: -349.826 Base-Backbone interact. energy: 4.335 local terms energy: -433.046960 where: bonds (distance) C4'-P energy: -110.975 bonds (distance) P-C4' energy: -102.166 flat angles C4'-P-C4' energy: -111.360 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 6.533 (S_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: -2498.561691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.561691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.782753 (E_RNA) where: Base-Base interactions energy: -1748.960 where: short stacking energy: -683.157 Base-Backbone interact. energy: -3.682 local terms energy: -753.140822 where: bonds (distance) C4'-P energy: -136.383 bonds (distance) P-C4' energy: -144.612 flat angles C4'-P-C4' energy: -156.961 flat angles P-C4'-P energy: -108.558 tors. eta vs tors. theta energy: -206.628 Dist. restrs. and SS energy: 7.221 (S_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: 365 Temperature: 0.950000 Total energy: -2345.294563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.294563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.073653 (E_RNA) where: Base-Base interactions energy: -1601.323 where: short stacking energy: -670.819 Base-Backbone interact. energy: -5.095 local terms energy: -743.655619 where: bonds (distance) C4'-P energy: -147.068 bonds (distance) P-C4' energy: -132.344 flat angles C4'-P-C4' energy: -157.174 flat angles P-C4'-P energy: -99.010 tors. eta vs tors. theta energy: -208.059 Dist. restrs. and SS energy: 4.779 (S_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: -2204.461181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.461181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.857443 (E_RNA) where: Base-Base interactions energy: -1480.449 where: short stacking energy: -602.619 Base-Backbone interact. energy: -2.287 local terms energy: -723.120809 where: bonds (distance) C4'-P energy: -138.160 bonds (distance) P-C4' energy: -141.395 flat angles C4'-P-C4' energy: -147.661 flat angles P-C4'-P energy: -109.478 tors. eta vs tors. theta energy: -186.427 Dist. restrs. and SS energy: 1.396 (S_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: 365 Temperature: 1.050000 Total energy: -2087.580333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.580333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.592637 (E_RNA) where: Base-Base interactions energy: -1400.578 where: short stacking energy: -620.192 Base-Backbone interact. energy: -4.095 local terms energy: -684.919523 where: bonds (distance) C4'-P energy: -124.378 bonds (distance) P-C4' energy: -123.614 flat angles C4'-P-C4' energy: -155.850 flat angles P-C4'-P energy: -87.910 tors. eta vs tors. theta energy: -193.167 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1956.176903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.176903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.900587 (E_RNA) where: Base-Base interactions energy: -1334.305 where: short stacking energy: -528.453 Base-Backbone interact. energy: -1.683 local terms energy: -621.913063 where: bonds (distance) C4'-P energy: -125.826 bonds (distance) P-C4' energy: -126.208 flat angles C4'-P-C4' energy: -133.967 flat angles P-C4'-P energy: -80.143 tors. eta vs tors. theta energy: -155.770 Dist. restrs. and SS energy: 1.724 (S_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: 365 Temperature: 1.150000 Total energy: -1786.481054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.481054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.987927 (E_RNA) where: Base-Base interactions energy: -1171.792 where: short stacking energy: -461.088 Base-Backbone interact. energy: -5.868 local terms energy: -612.327771 where: bonds (distance) C4'-P energy: -118.469 bonds (distance) P-C4' energy: -127.636 flat angles C4'-P-C4' energy: -139.457 flat angles P-C4'-P energy: -103.446 tors. eta vs tors. theta energy: -123.320 Dist. restrs. and SS energy: 3.507 (S_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: 365 Temperature: 1.200000 Total energy: -1579.022995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.022995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.588975 (E_RNA) where: Base-Base interactions energy: -1048.244 where: short stacking energy: -444.134 Base-Backbone interact. energy: 2.334 local terms energy: -551.678446 where: bonds (distance) C4'-P energy: -117.949 bonds (distance) P-C4' energy: -118.631 flat angles C4'-P-C4' energy: -122.959 flat angles P-C4'-P energy: -83.180 tors. eta vs tors. theta energy: -108.959 Dist. restrs. and SS energy: 18.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1473.441620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.441620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.580421 (E_RNA) where: Base-Base interactions energy: -925.063 where: short stacking energy: -420.727 Base-Backbone interact. energy: 0.404 local terms energy: -552.920586 where: bonds (distance) C4'-P energy: -123.616 bonds (distance) P-C4' energy: -125.319 flat angles C4'-P-C4' energy: -127.975 flat angles P-C4'-P energy: -56.423 tors. eta vs tors. theta energy: -119.589 Dist. restrs. and SS energy: 4.139 (S_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: 365 Temperature: 1.300000 Total energy: -1360.074697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.074697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.001136 (E_RNA) where: Base-Base interactions energy: -879.059 where: short stacking energy: -357.375 Base-Backbone interact. energy: 1.715 local terms energy: -487.657677 where: bonds (distance) C4'-P energy: -126.567 bonds (distance) P-C4' energy: -111.080 flat angles C4'-P-C4' energy: -108.003 flat angles P-C4'-P energy: -67.501 tors. eta vs tors. theta energy: -74.507 Dist. restrs. and SS energy: 4.926 (S_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: 365 Temperature: 1.350000 Total energy: -1281.108137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.108137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.355686 (E_RNA) where: Base-Base interactions energy: -834.708 where: short stacking energy: -388.439 Base-Backbone interact. energy: 3.138 local terms energy: -466.786051 where: bonds (distance) C4'-P energy: -101.200 bonds (distance) P-C4' energy: -122.281 flat angles C4'-P-C4' energy: -112.373 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: 17.248 (S_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: -2495.938699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.938699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.757923 (E_RNA) where: Base-Base interactions energy: -1771.902 where: short stacking energy: -688.916 Base-Backbone interact. energy: -3.794 local terms energy: -729.061786 where: bonds (distance) C4'-P energy: -125.826 bonds (distance) P-C4' energy: -141.931 flat angles C4'-P-C4' energy: -150.662 flat angles P-C4'-P energy: -99.888 tors. eta vs tors. theta energy: -210.756 Dist. restrs. and SS energy: 8.819 (S_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: 366 Temperature: 0.950000 Total energy: -2322.769296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.769296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.434305 (E_RNA) where: Base-Base interactions energy: -1588.391 where: short stacking energy: -658.671 Base-Backbone interact. energy: -0.590 local terms energy: -738.453229 where: bonds (distance) C4'-P energy: -135.061 bonds (distance) P-C4' energy: -143.354 flat angles C4'-P-C4' energy: -160.934 flat angles P-C4'-P energy: -91.804 tors. eta vs tors. theta energy: -207.301 Dist. restrs. and SS energy: 4.665 (S_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: -2176.379471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.379471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.402289 (E_RNA) where: Base-Base interactions energy: -1499.369 where: short stacking energy: -629.783 Base-Backbone interact. energy: -2.661 local terms energy: -676.372260 where: bonds (distance) C4'-P energy: -135.332 bonds (distance) P-C4' energy: -109.086 flat angles C4'-P-C4' energy: -153.654 flat angles P-C4'-P energy: -94.942 tors. eta vs tors. theta energy: -183.360 Dist. restrs. and SS energy: 2.023 (S_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: 366 Temperature: 1.050000 Total energy: -2100.138893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.138893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.000306 (E_RNA) where: Base-Base interactions energy: -1433.910 where: short stacking energy: -602.689 Base-Backbone interact. energy: 0.875 local terms energy: -667.965191 where: bonds (distance) C4'-P energy: -116.232 bonds (distance) P-C4' energy: -134.788 flat angles C4'-P-C4' energy: -134.069 flat angles P-C4'-P energy: -98.247 tors. eta vs tors. theta energy: -184.630 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1982.354478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.354478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.746738 (E_RNA) where: Base-Base interactions energy: -1358.964 where: short stacking energy: -544.175 Base-Backbone interact. energy: -1.807 local terms energy: -623.976091 where: bonds (distance) C4'-P energy: -126.885 bonds (distance) P-C4' energy: -122.979 flat angles C4'-P-C4' energy: -126.430 flat angles P-C4'-P energy: -88.936 tors. eta vs tors. theta energy: -158.746 Dist. restrs. and SS energy: 2.392 (S_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: 366 Temperature: 1.150000 Total energy: -1823.445251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.445251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.247962 (E_RNA) where: Base-Base interactions energy: -1204.731 where: short stacking energy: -493.812 Base-Backbone interact. energy: -6.278 local terms energy: -618.238729 where: bonds (distance) C4'-P energy: -132.548 bonds (distance) P-C4' energy: -126.852 flat angles C4'-P-C4' energy: -133.413 flat angles P-C4'-P energy: -90.220 tors. eta vs tors. theta energy: -135.205 Dist. restrs. and SS energy: 5.803 (S_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: 366 Temperature: 1.200000 Total energy: -1607.682970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.682970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.810616 (E_RNA) where: Base-Base interactions energy: -1074.401 where: short stacking energy: -444.701 Base-Backbone interact. energy: -1.907 local terms energy: -541.502663 where: bonds (distance) C4'-P energy: -115.365 bonds (distance) P-C4' energy: -114.177 flat angles C4'-P-C4' energy: -118.791 flat angles P-C4'-P energy: -79.609 tors. eta vs tors. theta energy: -113.561 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1504.979302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.979302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.270299 (E_RNA) where: Base-Base interactions energy: -962.922 where: short stacking energy: -432.200 Base-Backbone interact. energy: -1.876 local terms energy: -542.472321 where: bonds (distance) C4'-P energy: -100.142 bonds (distance) P-C4' energy: -134.039 flat angles C4'-P-C4' energy: -120.041 flat angles P-C4'-P energy: -78.447 tors. eta vs tors. theta energy: -109.804 Dist. restrs. and SS energy: 2.291 (S_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: 366 Temperature: 1.300000 Total energy: -1347.087900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.087900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.219779 (E_RNA) where: Base-Base interactions energy: -870.685 where: short stacking energy: -353.957 Base-Backbone interact. energy: 2.621 local terms energy: -486.155925 where: bonds (distance) C4'-P energy: -89.533 bonds (distance) P-C4' energy: -122.348 flat angles C4'-P-C4' energy: -139.059 flat angles P-C4'-P energy: -73.973 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 7.132 (S_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: 366 Temperature: 1.350000 Total energy: -1362.337608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.337608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.921618 (E_RNA) where: Base-Base interactions energy: -873.156 where: short stacking energy: -380.981 Base-Backbone interact. energy: 2.964 local terms energy: -497.729441 where: bonds (distance) C4'-P energy: -117.560 bonds (distance) P-C4' energy: -117.258 flat angles C4'-P-C4' energy: -121.636 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -96.953 Dist. restrs. and SS energy: 5.584 (S_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: -2508.715705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.715705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.960398 (E_RNA) where: Base-Base interactions energy: -1750.762 where: short stacking energy: -714.469 Base-Backbone interact. energy: -4.546 local terms energy: -761.652649 where: bonds (distance) C4'-P energy: -145.990 bonds (distance) P-C4' energy: -143.395 flat angles C4'-P-C4' energy: -153.026 flat angles P-C4'-P energy: -97.865 tors. eta vs tors. theta energy: -221.376 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2331.567794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.567794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.921791 (E_RNA) where: Base-Base interactions energy: -1579.010 where: short stacking energy: -694.940 Base-Backbone interact. energy: -3.471 local terms energy: -753.440487 where: bonds (distance) C4'-P energy: -139.137 bonds (distance) P-C4' energy: -144.092 flat angles C4'-P-C4' energy: -153.787 flat angles P-C4'-P energy: -99.334 tors. eta vs tors. theta energy: -217.091 Dist. restrs. and SS energy: 4.354 (S_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: 367 Temperature: 1.000000 Total energy: -2153.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.087718 (E_RNA) where: Base-Base interactions energy: -1476.240 where: short stacking energy: -625.345 Base-Backbone interact. energy: -3.735 local terms energy: -676.112508 where: bonds (distance) C4'-P energy: -105.547 bonds (distance) P-C4' energy: -133.386 flat angles C4'-P-C4' energy: -158.459 flat angles P-C4'-P energy: -100.995 tors. eta vs tors. theta energy: -177.726 Dist. restrs. and SS energy: 2.766 (S_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: 367 Temperature: 1.050000 Total energy: -2074.166953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.166953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.229003 (E_RNA) where: Base-Base interactions energy: -1405.095 where: short stacking energy: -627.901 Base-Backbone interact. energy: -4.276 local terms energy: -666.858098 where: bonds (distance) C4'-P energy: -109.271 bonds (distance) P-C4' energy: -119.453 flat angles C4'-P-C4' energy: -151.993 flat angles P-C4'-P energy: -99.754 tors. eta vs tors. theta energy: -186.387 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1990.811007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.811007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.877521 (E_RNA) where: Base-Base interactions energy: -1363.887 where: short stacking energy: -552.304 Base-Backbone interact. energy: 1.156 local terms energy: -630.146231 where: bonds (distance) C4'-P energy: -120.470 bonds (distance) P-C4' energy: -132.893 flat angles C4'-P-C4' energy: -124.828 flat angles P-C4'-P energy: -90.999 tors. eta vs tors. theta energy: -160.957 Dist. restrs. and SS energy: 2.067 (S_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: 367 Temperature: 1.150000 Total energy: -1850.786273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.786273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.602944 (E_RNA) where: Base-Base interactions energy: -1262.763 where: short stacking energy: -504.696 Base-Backbone interact. energy: -1.021 local terms energy: -589.819198 where: bonds (distance) C4'-P energy: -105.857 bonds (distance) P-C4' energy: -123.365 flat angles C4'-P-C4' energy: -139.012 flat angles P-C4'-P energy: -87.870 tors. eta vs tors. theta energy: -133.715 Dist. restrs. and SS energy: 2.817 (S_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: 367 Temperature: 1.200000 Total energy: -1603.599815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.599815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.936476 (E_RNA) where: Base-Base interactions energy: -1061.757 where: short stacking energy: -419.604 Base-Backbone interact. energy: 3.585 local terms energy: -549.764413 where: bonds (distance) C4'-P energy: -127.657 bonds (distance) P-C4' energy: -120.927 flat angles C4'-P-C4' energy: -118.192 flat angles P-C4'-P energy: -74.293 tors. eta vs tors. theta energy: -108.696 Dist. restrs. and SS energy: 4.337 (S_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: 367 Temperature: 1.250000 Total energy: -1438.481289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.481289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.712059 (E_RNA) where: Base-Base interactions energy: -944.659 where: short stacking energy: -425.253 Base-Backbone interact. energy: -2.010 local terms energy: -496.042794 where: bonds (distance) C4'-P energy: -96.335 bonds (distance) P-C4' energy: -109.697 flat angles C4'-P-C4' energy: -105.516 flat angles P-C4'-P energy: -86.174 tors. eta vs tors. theta energy: -98.321 Dist. restrs. and SS energy: 4.231 (S_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: 367 Temperature: 1.300000 Total energy: -1482.769760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.769760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.752105 (E_RNA) where: Base-Base interactions energy: -968.984 where: short stacking energy: -432.822 Base-Backbone interact. energy: -2.296 local terms energy: -517.472237 where: bonds (distance) C4'-P energy: -99.825 bonds (distance) P-C4' energy: -111.082 flat angles C4'-P-C4' energy: -120.358 flat angles P-C4'-P energy: -79.590 tors. eta vs tors. theta energy: -106.617 Dist. restrs. and SS energy: 5.982 (S_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: 367 Temperature: 1.350000 Total energy: -1308.177766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.177766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.306556 (E_RNA) where: Base-Base interactions energy: -859.301 where: short stacking energy: -356.247 Base-Backbone interact. energy: 7.815 local terms energy: -459.820857 where: bonds (distance) C4'-P energy: -107.536 bonds (distance) P-C4' energy: -101.781 flat angles C4'-P-C4' energy: -122.473 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -71.185 Dist. restrs. and SS energy: 3.129 (S_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: -2496.732755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.732755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.160100 (E_RNA) where: Base-Base interactions energy: -1755.107 where: short stacking energy: -696.482 Base-Backbone interact. energy: -3.496 local terms energy: -746.557951 where: bonds (distance) C4'-P energy: -130.067 bonds (distance) P-C4' energy: -139.312 flat angles C4'-P-C4' energy: -152.612 flat angles P-C4'-P energy: -107.097 tors. eta vs tors. theta energy: -217.469 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2336.450896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.450896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.209085 (E_RNA) where: Base-Base interactions energy: -1598.011 where: short stacking energy: -694.459 Base-Backbone interact. energy: -3.001 local terms energy: -740.197436 where: bonds (distance) C4'-P energy: -142.021 bonds (distance) P-C4' energy: -130.398 flat angles C4'-P-C4' energy: -155.017 flat angles P-C4'-P energy: -102.146 tors. eta vs tors. theta energy: -210.615 Dist. restrs. and SS energy: 4.758 (S_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: 368 Temperature: 1.000000 Total energy: -2158.126296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.126296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.918531 (E_RNA) where: Base-Base interactions energy: -1462.024 where: short stacking energy: -613.958 Base-Backbone interact. energy: -1.787 local terms energy: -696.107568 where: bonds (distance) C4'-P energy: -135.185 bonds (distance) P-C4' energy: -133.270 flat angles C4'-P-C4' energy: -158.218 flat angles P-C4'-P energy: -85.295 tors. eta vs tors. theta energy: -184.140 Dist. restrs. and SS energy: 1.792 (S_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: 368 Temperature: 1.050000 Total energy: -2049.367736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.367736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.648218 (E_RNA) where: Base-Base interactions energy: -1414.288 where: short stacking energy: -638.653 Base-Backbone interact. energy: -0.247 local terms energy: -639.113050 where: bonds (distance) C4'-P energy: -108.025 bonds (distance) P-C4' energy: -109.994 flat angles C4'-P-C4' energy: -128.129 flat angles P-C4'-P energy: -96.789 tors. eta vs tors. theta energy: -196.176 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2002.521358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.521358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.914755 (E_RNA) where: Base-Base interactions energy: -1364.868 where: short stacking energy: -550.338 Base-Backbone interact. energy: 0.328 local terms energy: -639.375595 where: bonds (distance) C4'-P energy: -131.657 bonds (distance) P-C4' energy: -123.764 flat angles C4'-P-C4' energy: -139.197 flat angles P-C4'-P energy: -91.874 tors. eta vs tors. theta energy: -152.883 Dist. restrs. and SS energy: 1.393 (S_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: 368 Temperature: 1.150000 Total energy: -1856.673187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.673187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.249889 (E_RNA) where: Base-Base interactions energy: -1282.985 where: short stacking energy: -498.460 Base-Backbone interact. energy: -5.061 local terms energy: -573.203397 where: bonds (distance) C4'-P energy: -115.209 bonds (distance) P-C4' energy: -110.922 flat angles C4'-P-C4' energy: -131.266 flat angles P-C4'-P energy: -86.479 tors. eta vs tors. theta energy: -129.327 Dist. restrs. and SS energy: 4.577 (S_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: 368 Temperature: 1.200000 Total energy: -1576.909379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.909379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.934712 (E_RNA) where: Base-Base interactions energy: -1003.823 where: short stacking energy: -454.774 Base-Backbone interact. energy: -0.734 local terms energy: -575.377542 where: bonds (distance) C4'-P energy: -118.923 bonds (distance) P-C4' energy: -125.938 flat angles C4'-P-C4' energy: -148.749 flat angles P-C4'-P energy: -75.570 tors. eta vs tors. theta energy: -106.198 Dist. restrs. and SS energy: 3.025 (S_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: 368 Temperature: 1.250000 Total energy: -1512.441810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.441810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.867666 (E_RNA) where: Base-Base interactions energy: -985.612 where: short stacking energy: -399.901 Base-Backbone interact. energy: 1.913 local terms energy: -532.168518 where: bonds (distance) C4'-P energy: -124.387 bonds (distance) P-C4' energy: -120.745 flat angles C4'-P-C4' energy: -119.195 flat angles P-C4'-P energy: -66.559 tors. eta vs tors. theta energy: -101.284 Dist. restrs. and SS energy: 3.426 (S_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: 368 Temperature: 1.300000 Total energy: -1393.710861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.710861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.507398 (E_RNA) where: Base-Base interactions energy: -909.061 where: short stacking energy: -413.155 Base-Backbone interact. energy: -1.452 local terms energy: -486.994439 where: bonds (distance) C4'-P energy: -99.702 bonds (distance) P-C4' energy: -122.833 flat angles C4'-P-C4' energy: -105.602 flat angles P-C4'-P energy: -74.561 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 3.797 (S_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: 368 Temperature: 1.350000 Total energy: -1278.613695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.613695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.498501 (E_RNA) where: Base-Base interactions energy: -813.251 where: short stacking energy: -331.042 Base-Backbone interact. energy: -3.150 local terms energy: -469.097558 where: bonds (distance) C4'-P energy: -97.687 bonds (distance) P-C4' energy: -115.732 flat angles C4'-P-C4' energy: -122.687 flat angles P-C4'-P energy: -59.112 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 6.885 (S_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: -2518.689484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.689484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.308851 (E_RNA) where: Base-Base interactions energy: -1753.974 where: short stacking energy: -703.200 Base-Backbone interact. energy: -1.250 local terms energy: -771.085226 where: bonds (distance) C4'-P energy: -147.334 bonds (distance) P-C4' energy: -133.078 flat angles C4'-P-C4' energy: -170.032 flat angles P-C4'-P energy: -103.342 tors. eta vs tors. theta energy: -217.299 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2362.001414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.001414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.365677 (E_RNA) where: Base-Base interactions energy: -1625.424 where: short stacking energy: -718.919 Base-Backbone interact. energy: -8.628 local terms energy: -733.313070 where: bonds (distance) C4'-P energy: -113.179 bonds (distance) P-C4' energy: -149.490 flat angles C4'-P-C4' energy: -150.657 flat angles P-C4'-P energy: -95.878 tors. eta vs tors. theta energy: -224.110 Dist. restrs. and SS energy: 5.364 (S_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: 369 Temperature: 1.000000 Total energy: -2162.259430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.259430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.151297 (E_RNA) where: Base-Base interactions energy: -1471.933 where: short stacking energy: -622.473 Base-Backbone interact. energy: -3.496 local terms energy: -688.722321 where: bonds (distance) C4'-P energy: -133.240 bonds (distance) P-C4' energy: -124.436 flat angles C4'-P-C4' energy: -155.227 flat angles P-C4'-P energy: -78.433 tors. eta vs tors. theta energy: -197.386 Dist. restrs. and SS energy: 1.892 (S_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: 369 Temperature: 1.050000 Total energy: -2089.891201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.891201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.986344 (E_RNA) where: Base-Base interactions energy: -1437.503 where: short stacking energy: -637.030 Base-Backbone interact. energy: 0.525 local terms energy: -654.008250 where: bonds (distance) C4'-P energy: -111.352 bonds (distance) P-C4' energy: -96.115 flat angles C4'-P-C4' energy: -149.107 flat angles P-C4'-P energy: -97.739 tors. eta vs tors. theta energy: -199.696 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2037.056078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.056078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.412788 (E_RNA) where: Base-Base interactions energy: -1403.444 where: short stacking energy: -587.076 Base-Backbone interact. energy: 5.582 local terms energy: -641.551129 where: bonds (distance) C4'-P energy: -115.561 bonds (distance) P-C4' energy: -119.091 flat angles C4'-P-C4' energy: -135.810 flat angles P-C4'-P energy: -94.148 tors. eta vs tors. theta energy: -176.941 Dist. restrs. and SS energy: 2.357 (S_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: 369 Temperature: 1.150000 Total energy: -1842.499227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.499227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.660814 (E_RNA) where: Base-Base interactions energy: -1271.070 where: short stacking energy: -535.371 Base-Backbone interact. energy: 2.110 local terms energy: -576.700339 where: bonds (distance) C4'-P energy: -109.361 bonds (distance) P-C4' energy: -105.780 flat angles C4'-P-C4' energy: -134.884 flat angles P-C4'-P energy: -64.023 tors. eta vs tors. theta energy: -162.653 Dist. restrs. and SS energy: 3.162 (S_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: 369 Temperature: 1.200000 Total energy: -1558.412360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.412360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.032087 (E_RNA) where: Base-Base interactions energy: -1052.167 where: short stacking energy: -433.317 Base-Backbone interact. energy: -3.824 local terms energy: -504.041228 where: bonds (distance) C4'-P energy: -100.743 bonds (distance) P-C4' energy: -99.516 flat angles C4'-P-C4' energy: -117.370 flat angles P-C4'-P energy: -78.587 tors. eta vs tors. theta energy: -107.826 Dist. restrs. and SS energy: 1.620 (S_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: 369 Temperature: 1.250000 Total energy: -1498.154463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.154463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.573075 (E_RNA) where: Base-Base interactions energy: -992.008 where: short stacking energy: -405.618 Base-Backbone interact. energy: 0.664 local terms energy: -513.229814 where: bonds (distance) C4'-P energy: -114.330 bonds (distance) P-C4' energy: -110.569 flat angles C4'-P-C4' energy: -116.258 flat angles P-C4'-P energy: -78.850 tors. eta vs tors. theta energy: -93.223 Dist. restrs. and SS energy: 6.419 (S_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: 369 Temperature: 1.300000 Total energy: -1290.169055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.169055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.308764 (E_RNA) where: Base-Base interactions energy: -817.649 where: short stacking energy: -336.649 Base-Backbone interact. energy: -5.586 local terms energy: -471.073681 where: bonds (distance) C4'-P energy: -109.160 bonds (distance) P-C4' energy: -106.513 flat angles C4'-P-C4' energy: -119.576 flat angles P-C4'-P energy: -68.414 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: 4.140 (S_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: 369 Temperature: 1.350000 Total energy: -1273.451983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.451983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.223138 (E_RNA) where: Base-Base interactions energy: -854.437 where: short stacking energy: -343.058 Base-Backbone interact. energy: 0.903 local terms energy: -432.689226 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -98.550 flat angles C4'-P-C4' energy: -96.904 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -76.374 Dist. restrs. and SS energy: 12.771 (S_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: -2481.050444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.050444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.144697 (E_RNA) where: Base-Base interactions energy: -1720.804 where: short stacking energy: -702.007 Base-Backbone interact. energy: -7.554 local terms energy: -760.787323 where: bonds (distance) C4'-P energy: -130.708 bonds (distance) P-C4' energy: -150.923 flat angles C4'-P-C4' energy: -154.903 flat angles P-C4'-P energy: -104.022 tors. eta vs tors. theta energy: -220.231 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2333.831876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.831876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.726519 (E_RNA) where: Base-Base interactions energy: -1567.802 where: short stacking energy: -691.495 Base-Backbone interact. energy: -2.650 local terms energy: -767.275201 where: bonds (distance) C4'-P energy: -127.174 bonds (distance) P-C4' energy: -156.934 flat angles C4'-P-C4' energy: -161.369 flat angles P-C4'-P energy: -99.713 tors. eta vs tors. theta energy: -222.085 Dist. restrs. and SS energy: 3.895 (S_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: 370 Temperature: 1.000000 Total energy: -2173.070542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.070542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.519120 (E_RNA) where: Base-Base interactions energy: -1497.866 where: short stacking energy: -623.350 Base-Backbone interact. energy: -3.448 local terms energy: -673.205085 where: bonds (distance) C4'-P energy: -122.529 bonds (distance) P-C4' energy: -107.793 flat angles C4'-P-C4' energy: -153.194 flat angles P-C4'-P energy: -102.717 tors. eta vs tors. theta energy: -186.972 Dist. restrs. and SS energy: 1.449 (S_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: 370 Temperature: 1.050000 Total energy: -2110.261670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.261670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.588015 (E_RNA) where: Base-Base interactions energy: -1411.920 where: short stacking energy: -596.871 Base-Backbone interact. energy: -3.423 local terms energy: -696.244950 where: bonds (distance) C4'-P energy: -122.631 bonds (distance) P-C4' energy: -136.627 flat angles C4'-P-C4' energy: -143.265 flat angles P-C4'-P energy: -98.284 tors. eta vs tors. theta energy: -195.438 Dist. restrs. and SS energy: 1.326 (S_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: 370 Temperature: 1.100000 Total energy: -2040.724048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.724048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.322550 (E_RNA) where: Base-Base interactions energy: -1401.381 where: short stacking energy: -583.499 Base-Backbone interact. energy: -1.574 local terms energy: -639.367620 where: bonds (distance) C4'-P energy: -113.780 bonds (distance) P-C4' energy: -132.165 flat angles C4'-P-C4' energy: -150.937 flat angles P-C4'-P energy: -73.036 tors. eta vs tors. theta energy: -169.449 Dist. restrs. and SS energy: 1.599 (S_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: 370 Temperature: 1.150000 Total energy: -1862.919737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.919737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.210078 (E_RNA) where: Base-Base interactions energy: -1274.612 where: short stacking energy: -507.564 Base-Backbone interact. energy: -1.562 local terms energy: -590.036343 where: bonds (distance) C4'-P energy: -121.751 bonds (distance) P-C4' energy: -110.204 flat angles C4'-P-C4' energy: -134.461 flat angles P-C4'-P energy: -91.932 tors. eta vs tors. theta energy: -131.688 Dist. restrs. and SS energy: 3.290 (S_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: 370 Temperature: 1.200000 Total energy: -1560.021507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.021507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.379059 (E_RNA) where: Base-Base interactions energy: -1007.834 where: short stacking energy: -430.266 Base-Backbone interact. energy: -2.445 local terms energy: -552.100022 where: bonds (distance) C4'-P energy: -113.632 bonds (distance) P-C4' energy: -122.595 flat angles C4'-P-C4' energy: -128.877 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -97.629 Dist. restrs. and SS energy: 2.358 (S_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: 370 Temperature: 1.250000 Total energy: -1533.276206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.276206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.267466 (E_RNA) where: Base-Base interactions energy: -1034.425 where: short stacking energy: -449.561 Base-Backbone interact. energy: 8.152 local terms energy: -509.994758 where: bonds (distance) C4'-P energy: -107.230 bonds (distance) P-C4' energy: -122.043 flat angles C4'-P-C4' energy: -97.862 flat angles P-C4'-P energy: -81.286 tors. eta vs tors. theta energy: -101.574 Dist. restrs. and SS energy: 2.991 (S_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: 370 Temperature: 1.300000 Total energy: -1337.329973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.329973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.710124 (E_RNA) where: Base-Base interactions energy: -856.855 where: short stacking energy: -379.032 Base-Backbone interact. energy: -3.469 local terms energy: -486.385778 where: bonds (distance) C4'-P energy: -90.761 bonds (distance) P-C4' energy: -112.880 flat angles C4'-P-C4' energy: -132.531 flat angles P-C4'-P energy: -65.830 tors. eta vs tors. theta energy: -84.384 Dist. restrs. and SS energy: 9.380 (S_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: 370 Temperature: 1.350000 Total energy: -1261.271865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.271865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.448581 (E_RNA) where: Base-Base interactions energy: -825.998 where: short stacking energy: -335.522 Base-Backbone interact. energy: 0.294 local terms energy: -443.744653 where: bonds (distance) C4'-P energy: -97.420 bonds (distance) P-C4' energy: -108.717 flat angles C4'-P-C4' energy: -96.079 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: 8.177 (S_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: -2497.880847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.880847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.668921 (E_RNA) where: Base-Base interactions energy: -1721.957 where: short stacking energy: -702.721 Base-Backbone interact. energy: -4.548 local terms energy: -779.164089 where: bonds (distance) C4'-P energy: -139.411 bonds (distance) P-C4' energy: -137.921 flat angles C4'-P-C4' energy: -162.474 flat angles P-C4'-P energy: -113.679 tors. eta vs tors. theta energy: -225.679 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2346.877794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.877794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.178770 (E_RNA) where: Base-Base interactions energy: -1586.993 where: short stacking energy: -687.741 Base-Backbone interact. energy: -4.143 local terms energy: -759.043491 where: bonds (distance) C4'-P energy: -131.684 bonds (distance) P-C4' energy: -137.635 flat angles C4'-P-C4' energy: -157.302 flat angles P-C4'-P energy: -111.059 tors. eta vs tors. theta energy: -221.364 Dist. restrs. and SS energy: 3.301 (S_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: 371 Temperature: 1.000000 Total energy: -2216.456099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.456099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.406182 (E_RNA) where: Base-Base interactions energy: -1507.290 where: short stacking energy: -629.296 Base-Backbone interact. energy: -4.080 local terms energy: -707.035388 where: bonds (distance) C4'-P energy: -138.871 bonds (distance) P-C4' energy: -131.944 flat angles C4'-P-C4' energy: -146.813 flat angles P-C4'-P energy: -104.233 tors. eta vs tors. theta energy: -185.174 Dist. restrs. and SS energy: 1.950 (S_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: 371 Temperature: 1.050000 Total energy: -2108.584913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.584913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.451382 (E_RNA) where: Base-Base interactions energy: -1439.484 where: short stacking energy: -632.785 Base-Backbone interact. energy: -2.783 local terms energy: -668.184964 where: bonds (distance) C4'-P energy: -123.181 bonds (distance) P-C4' energy: -100.092 flat angles C4'-P-C4' energy: -146.194 flat angles P-C4'-P energy: -95.475 tors. eta vs tors. theta energy: -203.243 Dist. restrs. and SS energy: 1.866 (S_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: 371 Temperature: 1.100000 Total energy: -1974.748595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.748595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.691648 (E_RNA) where: Base-Base interactions energy: -1360.331 where: short stacking energy: -556.825 Base-Backbone interact. energy: -3.780 local terms energy: -613.580953 where: bonds (distance) C4'-P energy: -108.108 bonds (distance) P-C4' energy: -119.214 flat angles C4'-P-C4' energy: -148.839 flat angles P-C4'-P energy: -81.949 tors. eta vs tors. theta energy: -155.470 Dist. restrs. and SS energy: 2.943 (S_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: -1869.867642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.867642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.188259 (E_RNA) where: Base-Base interactions energy: -1263.418 where: short stacking energy: -514.500 Base-Backbone interact. energy: -0.842 local terms energy: -608.928483 where: bonds (distance) C4'-P energy: -118.733 bonds (distance) P-C4' energy: -123.352 flat angles C4'-P-C4' energy: -138.195 flat angles P-C4'-P energy: -85.866 tors. eta vs tors. theta energy: -142.783 Dist. restrs. and SS energy: 3.321 (S_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: 371 Temperature: 1.200000 Total energy: -1546.448743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.448743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.052961 (E_RNA) where: Base-Base interactions energy: -994.746 where: short stacking energy: -427.867 Base-Backbone interact. energy: 1.962 local terms energy: -556.268537 where: bonds (distance) C4'-P energy: -122.942 bonds (distance) P-C4' energy: -122.224 flat angles C4'-P-C4' energy: -122.023 flat angles P-C4'-P energy: -89.938 tors. eta vs tors. theta energy: -99.142 Dist. restrs. and SS energy: 2.604 (S_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: 371 Temperature: 1.250000 Total energy: -1517.417535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.417535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.528833 (E_RNA) where: Base-Base interactions energy: -984.873 where: short stacking energy: -418.400 Base-Backbone interact. energy: -1.040 local terms energy: -537.615902 where: bonds (distance) C4'-P energy: -129.305 bonds (distance) P-C4' energy: -119.325 flat angles C4'-P-C4' energy: -121.666 flat angles P-C4'-P energy: -67.951 tors. eta vs tors. theta energy: -99.368 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1336.893618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.893618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.420676 (E_RNA) where: Base-Base interactions energy: -871.772 where: short stacking energy: -359.720 Base-Backbone interact. energy: 1.591 local terms energy: -473.239820 where: bonds (distance) C4'-P energy: -113.187 bonds (distance) P-C4' energy: -97.489 flat angles C4'-P-C4' energy: -113.568 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -90.084 Dist. restrs. and SS energy: 6.527 (S_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: 371 Temperature: 1.350000 Total energy: -1234.950069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.950069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.401460 (E_RNA) where: Base-Base interactions energy: -788.803 where: short stacking energy: -320.787 Base-Backbone interact. energy: -2.432 local terms energy: -462.165665 where: bonds (distance) C4'-P energy: -116.595 bonds (distance) P-C4' energy: -117.539 flat angles C4'-P-C4' energy: -114.255 flat angles P-C4'-P energy: -60.786 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 18.451 (S_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: -2490.201697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.201697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.723504 (E_RNA) where: Base-Base interactions energy: -1748.614 where: short stacking energy: -707.637 Base-Backbone interact. energy: -1.994 local terms energy: -748.115616 where: bonds (distance) C4'-P energy: -135.232 bonds (distance) P-C4' energy: -137.885 flat angles C4'-P-C4' energy: -164.284 flat angles P-C4'-P energy: -104.394 tors. eta vs tors. theta energy: -206.320 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2335.619453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.619453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.383372 (E_RNA) where: Base-Base interactions energy: -1574.220 where: short stacking energy: -664.897 Base-Backbone interact. energy: -4.776 local terms energy: -760.387824 where: bonds (distance) C4'-P energy: -132.555 bonds (distance) P-C4' energy: -149.717 flat angles C4'-P-C4' energy: -161.949 flat angles P-C4'-P energy: -106.510 tors. eta vs tors. theta energy: -209.656 Dist. restrs. and SS energy: 3.764 (S_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: 372 Temperature: 1.000000 Total energy: -2240.642513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.642513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.295876 (E_RNA) where: Base-Base interactions energy: -1509.267 where: short stacking energy: -663.105 Base-Backbone interact. energy: -2.002 local terms energy: -731.026500 where: bonds (distance) C4'-P energy: -121.085 bonds (distance) P-C4' energy: -142.414 flat angles C4'-P-C4' energy: -158.330 flat angles P-C4'-P energy: -112.314 tors. eta vs tors. theta energy: -196.883 Dist. restrs. and SS energy: 1.653 (S_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: 372 Temperature: 1.050000 Total energy: -2112.761573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.761573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.089602 (E_RNA) where: Base-Base interactions energy: -1411.799 where: short stacking energy: -620.728 Base-Backbone interact. energy: -3.708 local terms energy: -698.582949 where: bonds (distance) C4'-P energy: -132.136 bonds (distance) P-C4' energy: -124.573 flat angles C4'-P-C4' energy: -155.829 flat angles P-C4'-P energy: -84.612 tors. eta vs tors. theta energy: -201.433 Dist. restrs. and SS energy: 1.328 (S_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: 372 Temperature: 1.100000 Total energy: -1932.682941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.682941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.341137 (E_RNA) where: Base-Base interactions energy: -1317.354 where: short stacking energy: -549.174 Base-Backbone interact. energy: 1.269 local terms energy: -619.255264 where: bonds (distance) C4'-P energy: -123.923 bonds (distance) P-C4' energy: -127.185 flat angles C4'-P-C4' energy: -128.344 flat angles P-C4'-P energy: -84.988 tors. eta vs tors. theta energy: -154.815 Dist. restrs. and SS energy: 2.658 (S_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: -1820.202186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.202186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.902148 (E_RNA) where: Base-Base interactions energy: -1218.327 where: short stacking energy: -493.299 Base-Backbone interact. energy: 1.300 local terms energy: -605.875488 where: bonds (distance) C4'-P energy: -123.259 bonds (distance) P-C4' energy: -133.581 flat angles C4'-P-C4' energy: -134.517 flat angles P-C4'-P energy: -82.485 tors. eta vs tors. theta energy: -132.034 Dist. restrs. and SS energy: 2.700 (S_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: 372 Temperature: 1.200000 Total energy: -1549.670376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.670376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.760993 (E_RNA) where: Base-Base interactions energy: -988.105 where: short stacking energy: -439.249 Base-Backbone interact. energy: 0.112 local terms energy: -563.768219 where: bonds (distance) C4'-P energy: -107.954 bonds (distance) P-C4' energy: -136.863 flat angles C4'-P-C4' energy: -128.888 flat angles P-C4'-P energy: -80.177 tors. eta vs tors. theta energy: -109.885 Dist. restrs. and SS energy: 2.091 (S_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: 372 Temperature: 1.250000 Total energy: -1563.748187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.748187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.607926 (E_RNA) where: Base-Base interactions energy: -1056.031 where: short stacking energy: -445.959 Base-Backbone interact. energy: -3.470 local terms energy: -509.106733 where: bonds (distance) C4'-P energy: -83.427 bonds (distance) P-C4' energy: -133.709 flat angles C4'-P-C4' energy: -115.961 flat angles P-C4'-P energy: -69.150 tors. eta vs tors. theta energy: -106.860 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1300.292968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.292968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.746313 (E_RNA) where: Base-Base interactions energy: -823.323 where: short stacking energy: -349.424 Base-Backbone interact. energy: -2.963 local terms energy: -478.459516 where: bonds (distance) C4'-P energy: -104.971 bonds (distance) P-C4' energy: -118.505 flat angles C4'-P-C4' energy: -107.257 flat angles P-C4'-P energy: -68.250 tors. eta vs tors. theta energy: -79.476 Dist. restrs. and SS energy: 4.453 (S_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: 372 Temperature: 1.350000 Total energy: -1218.558911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.558911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.313705 (E_RNA) where: Base-Base interactions energy: -779.800 where: short stacking energy: -342.504 Base-Backbone interact. energy: -3.281 local terms energy: -450.231947 where: bonds (distance) C4'-P energy: -115.927 bonds (distance) P-C4' energy: -106.365 flat angles C4'-P-C4' energy: -104.816 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: 14.755 (S_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: -2470.285930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.285930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.265023 (E_RNA) where: Base-Base interactions energy: -1703.104 where: short stacking energy: -696.094 Base-Backbone interact. energy: -1.463 local terms energy: -773.697301 where: bonds (distance) C4'-P energy: -133.820 bonds (distance) P-C4' energy: -158.408 flat angles C4'-P-C4' energy: -158.786 flat angles P-C4'-P energy: -106.491 tors. eta vs tors. theta energy: -216.194 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2380.858894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.858894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.740438 (E_RNA) where: Base-Base interactions energy: -1632.915 where: short stacking energy: -698.485 Base-Backbone interact. energy: -1.527 local terms energy: -750.298504 where: bonds (distance) C4'-P energy: -135.224 bonds (distance) P-C4' energy: -127.386 flat angles C4'-P-C4' energy: -155.796 flat angles P-C4'-P energy: -105.273 tors. eta vs tors. theta energy: -226.619 Dist. restrs. and SS energy: 3.882 (S_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: 373 Temperature: 1.000000 Total energy: -2228.366243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.366243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.553445 (E_RNA) where: Base-Base interactions energy: -1512.922 where: short stacking energy: -654.344 Base-Backbone interact. energy: -5.463 local terms energy: -713.168297 where: bonds (distance) C4'-P energy: -129.210 bonds (distance) P-C4' energy: -133.589 flat angles C4'-P-C4' energy: -147.706 flat angles P-C4'-P energy: -107.549 tors. eta vs tors. theta energy: -195.114 Dist. restrs. and SS energy: 3.187 (S_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: 373 Temperature: 1.050000 Total energy: -2116.429583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.429583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.423412 (E_RNA) where: Base-Base interactions energy: -1417.350 where: short stacking energy: -611.997 Base-Backbone interact. energy: -1.596 local terms energy: -699.478140 where: bonds (distance) C4'-P energy: -146.377 bonds (distance) P-C4' energy: -128.138 flat angles C4'-P-C4' energy: -139.678 flat angles P-C4'-P energy: -94.883 tors. eta vs tors. theta energy: -190.402 Dist. restrs. and SS energy: 1.994 (S_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: 373 Temperature: 1.100000 Total energy: -2015.926988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.926988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.545715 (E_RNA) where: Base-Base interactions energy: -1380.400 where: short stacking energy: -573.619 Base-Backbone interact. energy: -0.413 local terms energy: -636.732436 where: bonds (distance) C4'-P energy: -132.377 bonds (distance) P-C4' energy: -106.495 flat angles C4'-P-C4' energy: -132.253 flat angles P-C4'-P energy: -87.668 tors. eta vs tors. theta energy: -177.939 Dist. restrs. and SS energy: 1.619 (S_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: -1808.159975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.159975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.838006 (E_RNA) where: Base-Base interactions energy: -1180.378 where: short stacking energy: -526.331 Base-Backbone interact. energy: -0.233 local terms energy: -630.227188 where: bonds (distance) C4'-P energy: -125.366 bonds (distance) P-C4' energy: -129.340 flat angles C4'-P-C4' energy: -132.403 flat angles P-C4'-P energy: -73.041 tors. eta vs tors. theta energy: -170.076 Dist. restrs. and SS energy: 2.678 (S_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: 373 Temperature: 1.200000 Total energy: -1562.909899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.909899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.004238 (E_RNA) where: Base-Base interactions energy: -1033.523 where: short stacking energy: -454.246 Base-Backbone interact. energy: -0.247 local terms energy: -536.233854 where: bonds (distance) C4'-P energy: -134.003 bonds (distance) P-C4' energy: -107.418 flat angles C4'-P-C4' energy: -120.339 flat angles P-C4'-P energy: -73.245 tors. eta vs tors. theta energy: -101.229 Dist. restrs. and SS energy: 7.094 (S_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: 373 Temperature: 1.250000 Total energy: -1570.654412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.654412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.645908 (E_RNA) where: Base-Base interactions energy: -1028.986 where: short stacking energy: -424.412 Base-Backbone interact. energy: 0.509 local terms energy: -549.168876 where: bonds (distance) C4'-P energy: -104.026 bonds (distance) P-C4' energy: -113.942 flat angles C4'-P-C4' energy: -127.947 flat angles P-C4'-P energy: -85.191 tors. eta vs tors. theta energy: -118.063 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1292.947050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.947050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.895005 (E_RNA) where: Base-Base interactions energy: -853.625 where: short stacking energy: -348.891 Base-Backbone interact. energy: -4.255 local terms energy: -442.015111 where: bonds (distance) C4'-P energy: -87.821 bonds (distance) P-C4' energy: -125.799 flat angles C4'-P-C4' energy: -99.354 flat angles P-C4'-P energy: -58.811 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 6.948 (S_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: 373 Temperature: 1.350000 Total energy: -1197.835153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.835153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.776312 (E_RNA) where: Base-Base interactions energy: -783.118 where: short stacking energy: -301.023 Base-Backbone interact. energy: -0.369 local terms energy: -423.289502 where: bonds (distance) C4'-P energy: -90.360 bonds (distance) P-C4' energy: -109.558 flat angles C4'-P-C4' energy: -88.817 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: 8.941 (S_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: -2492.517354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.517354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.927603 (E_RNA) where: Base-Base interactions energy: -1739.511 where: short stacking energy: -691.564 Base-Backbone interact. energy: -6.001 local terms energy: -755.415334 where: bonds (distance) C4'-P energy: -138.829 bonds (distance) P-C4' energy: -141.483 flat angles C4'-P-C4' energy: -162.820 flat angles P-C4'-P energy: -98.427 tors. eta vs tors. theta energy: -213.856 Dist. restrs. and SS energy: 8.410 (S_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: 374 Temperature: 0.950000 Total energy: -2377.687163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.687163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.956411 (E_RNA) where: Base-Base interactions energy: -1632.516 where: short stacking energy: -697.355 Base-Backbone interact. energy: 1.214 local terms energy: -750.654147 where: bonds (distance) C4'-P energy: -135.509 bonds (distance) P-C4' energy: -133.347 flat angles C4'-P-C4' energy: -151.905 flat angles P-C4'-P energy: -110.919 tors. eta vs tors. theta energy: -218.975 Dist. restrs. and SS energy: 4.269 (S_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: 374 Temperature: 1.000000 Total energy: -2186.794175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.794175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.894705 (E_RNA) where: Base-Base interactions energy: -1489.367 where: short stacking energy: -661.906 Base-Backbone interact. energy: -4.749 local terms energy: -694.778745 where: bonds (distance) C4'-P energy: -143.081 bonds (distance) P-C4' energy: -131.316 flat angles C4'-P-C4' energy: -134.990 flat angles P-C4'-P energy: -91.597 tors. eta vs tors. theta energy: -193.795 Dist. restrs. and SS energy: 2.101 (S_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: 374 Temperature: 1.050000 Total energy: -2104.987395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.987395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.737875 (E_RNA) where: Base-Base interactions energy: -1416.008 where: short stacking energy: -597.872 Base-Backbone interact. energy: -2.597 local terms energy: -688.132601 where: bonds (distance) C4'-P energy: -119.631 bonds (distance) P-C4' energy: -126.707 flat angles C4'-P-C4' energy: -149.918 flat angles P-C4'-P energy: -92.079 tors. eta vs tors. theta energy: -199.797 Dist. restrs. and SS energy: 1.750 (S_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: 374 Temperature: 1.100000 Total energy: -2032.803024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.803024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.962774 (E_RNA) where: Base-Base interactions energy: -1386.135 where: short stacking energy: -597.276 Base-Backbone interact. energy: 2.975 local terms energy: -651.802412 where: bonds (distance) C4'-P energy: -113.153 bonds (distance) P-C4' energy: -117.380 flat angles C4'-P-C4' energy: -141.274 flat angles P-C4'-P energy: -99.717 tors. eta vs tors. theta energy: -180.278 Dist. restrs. and SS energy: 2.160 (S_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: -1838.149671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.149671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.976467 (E_RNA) where: Base-Base interactions energy: -1206.909 where: short stacking energy: -511.663 Base-Backbone interact. energy: 1.426 local terms energy: -634.493800 where: bonds (distance) C4'-P energy: -132.722 bonds (distance) P-C4' energy: -129.832 flat angles C4'-P-C4' energy: -130.710 flat angles P-C4'-P energy: -87.766 tors. eta vs tors. theta energy: -153.463 Dist. restrs. and SS energy: 1.827 (S_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: 374 Temperature: 1.200000 Total energy: -1520.724817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.724817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.952679 (E_RNA) where: Base-Base interactions energy: -979.663 where: short stacking energy: -422.121 Base-Backbone interact. energy: 0.055 local terms energy: -544.344162 where: bonds (distance) C4'-P energy: -113.067 bonds (distance) P-C4' energy: -118.731 flat angles C4'-P-C4' energy: -114.223 flat angles P-C4'-P energy: -85.263 tors. eta vs tors. theta energy: -113.061 Dist. restrs. and SS energy: 3.228 (S_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: -1548.562509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.562509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.724773 (E_RNA) where: Base-Base interactions energy: -1036.858 where: short stacking energy: -429.103 Base-Backbone interact. energy: 1.013 local terms energy: -518.879008 where: bonds (distance) C4'-P energy: -108.761 bonds (distance) P-C4' energy: -124.414 flat angles C4'-P-C4' energy: -131.889 flat angles P-C4'-P energy: -76.836 tors. eta vs tors. theta energy: -76.978 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1365.593885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.593885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.094087 (E_RNA) where: Base-Base interactions energy: -884.123 where: short stacking energy: -366.047 Base-Backbone interact. energy: -2.731 local terms energy: -482.240265 where: bonds (distance) C4'-P energy: -106.657 bonds (distance) P-C4' energy: -105.247 flat angles C4'-P-C4' energy: -125.768 flat angles P-C4'-P energy: -68.979 tors. eta vs tors. theta energy: -75.589 Dist. restrs. and SS energy: 3.500 (S_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: 374 Temperature: 1.350000 Total energy: -1194.793549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.793549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.780432 (E_RNA) where: Base-Base interactions energy: -777.231 where: short stacking energy: -320.061 Base-Backbone interact. energy: -5.643 local terms energy: -424.906643 where: bonds (distance) C4'-P energy: -99.140 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -103.276 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -69.003 Dist. restrs. and SS energy: 12.987 (S_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: -2483.723153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.723153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.170969 (E_RNA) where: Base-Base interactions energy: -1730.758 where: short stacking energy: -713.386 Base-Backbone interact. energy: -3.488 local terms energy: -757.925713 where: bonds (distance) C4'-P energy: -141.619 bonds (distance) P-C4' energy: -139.805 flat angles C4'-P-C4' energy: -158.318 flat angles P-C4'-P energy: -99.003 tors. eta vs tors. theta energy: -219.181 Dist. restrs. and SS energy: 8.448 (S_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: 375 Temperature: 0.950000 Total energy: -2374.166749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.166749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.617469 (E_RNA) where: Base-Base interactions energy: -1615.221 where: short stacking energy: -681.134 Base-Backbone interact. energy: -3.492 local terms energy: -759.904227 where: bonds (distance) C4'-P energy: -140.170 bonds (distance) P-C4' energy: -143.514 flat angles C4'-P-C4' energy: -153.640 flat angles P-C4'-P energy: -94.878 tors. eta vs tors. theta energy: -227.702 Dist. restrs. and SS energy: 4.451 (S_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: 375 Temperature: 1.000000 Total energy: -2174.448744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.448744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.152968 (E_RNA) where: Base-Base interactions energy: -1452.553 where: short stacking energy: -614.494 Base-Backbone interact. energy: -1.845 local terms energy: -721.755518 where: bonds (distance) C4'-P energy: -128.429 bonds (distance) P-C4' energy: -139.613 flat angles C4'-P-C4' energy: -158.100 flat angles P-C4'-P energy: -105.863 tors. eta vs tors. theta energy: -189.749 Dist. restrs. and SS energy: 1.704 (S_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: 375 Temperature: 1.050000 Total energy: -2108.513785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.513785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.390026 (E_RNA) where: Base-Base interactions energy: -1417.147 where: short stacking energy: -627.342 Base-Backbone interact. energy: -0.477 local terms energy: -692.765714 where: bonds (distance) C4'-P energy: -127.082 bonds (distance) P-C4' energy: -138.599 flat angles C4'-P-C4' energy: -132.240 flat angles P-C4'-P energy: -85.561 tors. eta vs tors. theta energy: -209.284 Dist. restrs. and SS energy: 1.876 (S_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: 375 Temperature: 1.100000 Total energy: -2049.564209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.564209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.906322 (E_RNA) where: Base-Base interactions energy: -1404.147 where: short stacking energy: -575.012 Base-Backbone interact. energy: 1.267 local terms energy: -651.026070 where: bonds (distance) C4'-P energy: -125.628 bonds (distance) P-C4' energy: -111.525 flat angles C4'-P-C4' energy: -138.625 flat angles P-C4'-P energy: -93.551 tors. eta vs tors. theta energy: -181.697 Dist. restrs. and SS energy: 4.342 (S_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: -1857.635735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.635735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.642473 (E_RNA) where: Base-Base interactions energy: -1241.933 where: short stacking energy: -504.148 Base-Backbone interact. energy: -2.127 local terms energy: -616.581994 where: bonds (distance) C4'-P energy: -135.111 bonds (distance) P-C4' energy: -130.378 flat angles C4'-P-C4' energy: -128.888 flat angles P-C4'-P energy: -82.180 tors. eta vs tors. theta energy: -140.025 Dist. restrs. and SS energy: 3.007 (S_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: 375 Temperature: 1.200000 Total energy: -1515.379569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.379569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.999441 (E_RNA) where: Base-Base interactions energy: -949.334 where: short stacking energy: -403.002 Base-Backbone interact. energy: -4.157 local terms energy: -565.508291 where: bonds (distance) C4'-P energy: -134.696 bonds (distance) P-C4' energy: -112.539 flat angles C4'-P-C4' energy: -147.042 flat angles P-C4'-P energy: -82.955 tors. eta vs tors. theta energy: -88.276 Dist. restrs. and SS energy: 3.620 (S_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: -1534.231463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.231463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.066853 (E_RNA) where: Base-Base interactions energy: -999.407 where: short stacking energy: -437.918 Base-Backbone interact. energy: -0.961 local terms energy: -540.698263 where: bonds (distance) C4'-P energy: -113.879 bonds (distance) P-C4' energy: -116.834 flat angles C4'-P-C4' energy: -120.116 flat angles P-C4'-P energy: -76.233 tors. eta vs tors. theta energy: -113.637 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1378.035729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.035729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.147382 (E_RNA) where: Base-Base interactions energy: -890.409 where: short stacking energy: -413.361 Base-Backbone interact. energy: 7.752 local terms energy: -502.490225 where: bonds (distance) C4'-P energy: -98.502 bonds (distance) P-C4' energy: -111.518 flat angles C4'-P-C4' energy: -128.211 flat angles P-C4'-P energy: -76.203 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 7.112 (S_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: 375 Temperature: 1.350000 Total energy: -1236.753788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.753788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.134335 (E_RNA) where: Base-Base interactions energy: -817.552 where: short stacking energy: -347.753 Base-Backbone interact. energy: -1.699 local terms energy: -436.883302 where: bonds (distance) C4'-P energy: -79.663 bonds (distance) P-C4' energy: -96.022 flat angles C4'-P-C4' energy: -115.566 flat angles P-C4'-P energy: -73.502 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 19.381 (S_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: 376 Temperature: 0.900000 Total energy: -2432.066571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.066571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.429838 (E_RNA) where: Base-Base interactions energy: -1699.610 where: short stacking energy: -717.105 Base-Backbone interact. energy: -3.578 local terms energy: -737.241453 where: bonds (distance) C4'-P energy: -134.870 bonds (distance) P-C4' energy: -154.468 flat angles C4'-P-C4' energy: -158.701 flat angles P-C4'-P energy: -78.608 tors. eta vs tors. theta energy: -210.595 Dist. restrs. and SS energy: 8.363 (S_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: 376 Temperature: 0.950000 Total energy: -2370.723928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.723928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.121445 (E_RNA) where: Base-Base interactions energy: -1620.434 where: short stacking energy: -674.355 Base-Backbone interact. energy: -7.948 local terms energy: -746.739364 where: bonds (distance) C4'-P energy: -129.434 bonds (distance) P-C4' energy: -143.674 flat angles C4'-P-C4' energy: -146.153 flat angles P-C4'-P energy: -115.699 tors. eta vs tors. theta energy: -211.780 Dist. restrs. and SS energy: 4.398 (S_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: 376 Temperature: 1.000000 Total energy: -2148.842126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.842126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.749488 (E_RNA) where: Base-Base interactions energy: -1455.890 where: short stacking energy: -626.805 Base-Backbone interact. energy: -1.780 local terms energy: -693.080050 where: bonds (distance) C4'-P energy: -121.308 bonds (distance) P-C4' energy: -136.069 flat angles C4'-P-C4' energy: -140.090 flat angles P-C4'-P energy: -106.473 tors. eta vs tors. theta energy: -189.140 Dist. restrs. and SS energy: 1.907 (S_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: 376 Temperature: 1.050000 Total energy: -2110.050206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.050206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.385907 (E_RNA) where: Base-Base interactions energy: -1388.139 where: short stacking energy: -614.556 Base-Backbone interact. energy: -2.390 local terms energy: -721.857031 where: bonds (distance) C4'-P energy: -132.637 bonds (distance) P-C4' energy: -128.964 flat angles C4'-P-C4' energy: -167.264 flat angles P-C4'-P energy: -96.077 tors. eta vs tors. theta energy: -196.914 Dist. restrs. and SS energy: 2.336 (S_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: 376 Temperature: 1.100000 Total energy: -2032.093899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.093899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.420639 (E_RNA) where: Base-Base interactions energy: -1381.769 where: short stacking energy: -600.149 Base-Backbone interact. energy: 0.720 local terms energy: -654.371786 where: bonds (distance) C4'-P energy: -130.858 bonds (distance) P-C4' energy: -127.657 flat angles C4'-P-C4' energy: -142.870 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -171.227 Dist. restrs. and SS energy: 3.327 (S_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: -1824.021838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.021838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.444734 (E_RNA) where: Base-Base interactions energy: -1220.007 where: short stacking energy: -506.261 Base-Backbone interact. energy: -2.957 local terms energy: -602.481056 where: bonds (distance) C4'-P energy: -127.290 bonds (distance) P-C4' energy: -134.233 flat angles C4'-P-C4' energy: -120.507 flat angles P-C4'-P energy: -86.432 tors. eta vs tors. theta energy: -134.019 Dist. restrs. and SS energy: 1.423 (S_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: 376 Temperature: 1.200000 Total energy: -1546.057618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.057618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.184146 (E_RNA) where: Base-Base interactions energy: -999.962 where: short stacking energy: -439.104 Base-Backbone interact. energy: -2.982 local terms energy: -545.240610 where: bonds (distance) C4'-P energy: -103.363 bonds (distance) P-C4' energy: -128.701 flat angles C4'-P-C4' energy: -117.967 flat angles P-C4'-P energy: -80.212 tors. eta vs tors. theta energy: -114.998 Dist. restrs. and SS energy: 2.127 (S_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: 376 Temperature: 1.250000 Total energy: -1481.485715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.485715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.679166 (E_RNA) where: Base-Base interactions energy: -970.738 where: short stacking energy: -389.571 Base-Backbone interact. energy: -4.024 local terms energy: -510.917236 where: bonds (distance) C4'-P energy: -106.674 bonds (distance) P-C4' energy: -117.201 flat angles C4'-P-C4' energy: -137.457 flat angles P-C4'-P energy: -60.572 tors. eta vs tors. theta energy: -89.014 Dist. restrs. and SS energy: 4.193 (S_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: 376 Temperature: 1.300000 Total energy: -1326.718364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.718364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.175118 (E_RNA) where: Base-Base interactions energy: -865.758 where: short stacking energy: -369.059 Base-Backbone interact. energy: 5.182 local terms energy: -469.599006 where: bonds (distance) C4'-P energy: -95.891 bonds (distance) P-C4' energy: -100.387 flat angles C4'-P-C4' energy: -137.325 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -80.543 Dist. restrs. and SS energy: 3.457 (S_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: 376 Temperature: 1.350000 Total energy: -1204.159836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.159836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.023282 (E_RNA) where: Base-Base interactions energy: -794.968 where: short stacking energy: -318.669 Base-Backbone interact. energy: 2.398 local terms energy: -433.452940 where: bonds (distance) C4'-P energy: -102.524 bonds (distance) P-C4' energy: -122.031 flat angles C4'-P-C4' energy: -98.212 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 21.863 (S_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: 377 Temperature: 0.900000 Total energy: -2428.979317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.979317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.885896 (E_RNA) where: Base-Base interactions energy: -1687.474 where: short stacking energy: -690.636 Base-Backbone interact. energy: -3.114 local terms energy: -747.298527 where: bonds (distance) C4'-P energy: -138.287 bonds (distance) P-C4' energy: -128.882 flat angles C4'-P-C4' energy: -158.415 flat angles P-C4'-P energy: -106.332 tors. eta vs tors. theta energy: -215.381 Dist. restrs. and SS energy: 8.907 (S_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: 377 Temperature: 0.950000 Total energy: -2362.280541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.280541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.218366 (E_RNA) where: Base-Base interactions energy: -1618.677 where: short stacking energy: -688.128 Base-Backbone interact. energy: -5.545 local terms energy: -741.995966 where: bonds (distance) C4'-P energy: -138.949 bonds (distance) P-C4' energy: -134.460 flat angles C4'-P-C4' energy: -158.913 flat angles P-C4'-P energy: -99.409 tors. eta vs tors. theta energy: -210.265 Dist. restrs. and SS energy: 3.938 (S_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: 377 Temperature: 1.000000 Total energy: -2181.633567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.633567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.155287 (E_RNA) where: Base-Base interactions energy: -1461.597 where: short stacking energy: -644.484 Base-Backbone interact. energy: 0.026 local terms energy: -721.583965 where: bonds (distance) C4'-P energy: -129.854 bonds (distance) P-C4' energy: -140.043 flat angles C4'-P-C4' energy: -152.571 flat angles P-C4'-P energy: -107.818 tors. eta vs tors. theta energy: -191.297 Dist. restrs. and SS energy: 1.522 (S_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: 377 Temperature: 1.050000 Total energy: -2117.785759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.785759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.915122 (E_RNA) where: Base-Base interactions energy: -1427.170 where: short stacking energy: -625.741 Base-Backbone interact. energy: 2.122 local terms energy: -695.866957 where: bonds (distance) C4'-P energy: -126.531 bonds (distance) P-C4' energy: -119.812 flat angles C4'-P-C4' energy: -145.562 flat angles P-C4'-P energy: -95.701 tors. eta vs tors. theta energy: -208.261 Dist. restrs. and SS energy: 3.129 (S_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: 377 Temperature: 1.100000 Total energy: -1999.912481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.912481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.091055 (E_RNA) where: Base-Base interactions energy: -1370.375 where: short stacking energy: -570.988 Base-Backbone interact. energy: -2.649 local terms energy: -630.066637 where: bonds (distance) C4'-P energy: -108.635 bonds (distance) P-C4' energy: -119.470 flat angles C4'-P-C4' energy: -151.776 flat angles P-C4'-P energy: -90.843 tors. eta vs tors. theta energy: -159.343 Dist. restrs. and SS energy: 3.179 (S_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: -1795.373882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.373882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.967095 (E_RNA) where: Base-Base interactions energy: -1219.947 where: short stacking energy: -485.538 Base-Backbone interact. energy: 7.815 local terms energy: -585.835668 where: bonds (distance) C4'-P energy: -118.998 bonds (distance) P-C4' energy: -116.678 flat angles C4'-P-C4' energy: -130.560 flat angles P-C4'-P energy: -84.491 tors. eta vs tors. theta energy: -135.109 Dist. restrs. and SS energy: 2.593 (S_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: 377 Temperature: 1.200000 Total energy: -1543.017462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.017462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.248796 (E_RNA) where: Base-Base interactions energy: -1022.059 where: short stacking energy: -428.732 Base-Backbone interact. energy: -2.322 local terms energy: -520.868443 where: bonds (distance) C4'-P energy: -115.710 bonds (distance) P-C4' energy: -116.463 flat angles C4'-P-C4' energy: -124.238 flat angles P-C4'-P energy: -73.489 tors. eta vs tors. theta energy: -90.968 Dist. restrs. and SS energy: 2.231 (S_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: 377 Temperature: 1.250000 Total energy: -1415.111389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.111389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.046860 (E_RNA) where: Base-Base interactions energy: -948.030 where: short stacking energy: -382.593 Base-Backbone interact. energy: 4.945 local terms energy: -474.961060 where: bonds (distance) C4'-P energy: -116.090 bonds (distance) P-C4' energy: -90.959 flat angles C4'-P-C4' energy: -114.619 flat angles P-C4'-P energy: -71.345 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: 2.935 (S_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: 377 Temperature: 1.300000 Total energy: -1389.273290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.273290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.627633 (E_RNA) where: Base-Base interactions energy: -916.278 where: short stacking energy: -361.855 Base-Backbone interact. energy: 0.746 local terms energy: -482.096410 where: bonds (distance) C4'-P energy: -113.559 bonds (distance) P-C4' energy: -110.322 flat angles C4'-P-C4' energy: -102.122 flat angles P-C4'-P energy: -84.031 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 8.354 (S_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: 377 Temperature: 1.350000 Total energy: -1263.960543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.960543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.407765 (E_RNA) where: Base-Base interactions energy: -847.422 where: short stacking energy: -347.296 Base-Backbone interact. energy: 3.799 local terms energy: -438.784940 where: bonds (distance) C4'-P energy: -101.678 bonds (distance) P-C4' energy: -118.316 flat angles C4'-P-C4' energy: -102.629 flat angles P-C4'-P energy: -63.656 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 18.447 (S_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: 378 Temperature: 0.900000 Total energy: -2398.340571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.340571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.996517 (E_RNA) where: Base-Base interactions energy: -1635.613 where: short stacking energy: -709.989 Base-Backbone interact. energy: -2.746 local terms energy: -764.636982 where: bonds (distance) C4'-P energy: -131.243 bonds (distance) P-C4' energy: -140.482 flat angles C4'-P-C4' energy: -158.345 flat angles P-C4'-P energy: -107.388 tors. eta vs tors. theta energy: -227.178 Dist. restrs. and SS energy: 4.656 (S_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: -2392.797265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.797265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.032556 (E_RNA) where: Base-Base interactions energy: -1700.687 where: short stacking energy: -668.164 Base-Backbone interact. energy: -3.638 local terms energy: -698.707261 where: bonds (distance) C4'-P energy: -142.859 bonds (distance) P-C4' energy: -110.315 flat angles C4'-P-C4' energy: -152.202 flat angles P-C4'-P energy: -95.654 tors. eta vs tors. theta energy: -197.678 Dist. restrs. and SS energy: 10.235 (S_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: 378 Temperature: 1.000000 Total energy: -2145.107855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.107855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.328184 (E_RNA) where: Base-Base interactions energy: -1432.070 where: short stacking energy: -622.348 Base-Backbone interact. energy: -3.187 local terms energy: -711.071666 where: bonds (distance) C4'-P energy: -130.316 bonds (distance) P-C4' energy: -123.785 flat angles C4'-P-C4' energy: -167.338 flat angles P-C4'-P energy: -94.009 tors. eta vs tors. theta energy: -195.623 Dist. restrs. and SS energy: 1.220 (S_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: 378 Temperature: 1.050000 Total energy: -2099.192361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.192361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.184950 (E_RNA) where: Base-Base interactions energy: -1437.931 where: short stacking energy: -606.314 Base-Backbone interact. energy: -2.102 local terms energy: -663.151666 where: bonds (distance) C4'-P energy: -114.331 bonds (distance) P-C4' energy: -127.486 flat angles C4'-P-C4' energy: -137.013 flat angles P-C4'-P energy: -92.029 tors. eta vs tors. theta energy: -192.293 Dist. restrs. and SS energy: 3.993 (S_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: 378 Temperature: 1.100000 Total energy: -2015.058663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.058663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.870052 (E_RNA) where: Base-Base interactions energy: -1388.195 where: short stacking energy: -589.568 Base-Backbone interact. energy: -0.372 local terms energy: -629.303240 where: bonds (distance) C4'-P energy: -106.822 bonds (distance) P-C4' energy: -123.930 flat angles C4'-P-C4' energy: -120.802 flat angles P-C4'-P energy: -103.614 tors. eta vs tors. theta energy: -174.134 Dist. restrs. and SS energy: 2.811 (S_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: -1829.063337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.063337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.368458 (E_RNA) where: Base-Base interactions energy: -1247.161 where: short stacking energy: -536.050 Base-Backbone interact. energy: -0.220 local terms energy: -583.987046 where: bonds (distance) C4'-P energy: -110.806 bonds (distance) P-C4' energy: -117.402 flat angles C4'-P-C4' energy: -132.152 flat angles P-C4'-P energy: -78.850 tors. eta vs tors. theta energy: -144.777 Dist. restrs. and SS energy: 2.305 (S_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: 378 Temperature: 1.200000 Total energy: -1499.327427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.327427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.288389 (E_RNA) where: Base-Base interactions energy: -955.350 where: short stacking energy: -420.220 Base-Backbone interact. energy: -3.642 local terms energy: -545.295674 where: bonds (distance) C4'-P energy: -105.028 bonds (distance) P-C4' energy: -124.271 flat angles C4'-P-C4' energy: -129.774 flat angles P-C4'-P energy: -78.124 tors. eta vs tors. theta energy: -108.098 Dist. restrs. and SS energy: 4.961 (S_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: 378 Temperature: 1.250000 Total energy: -1455.196979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.196979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.517042 (E_RNA) where: Base-Base interactions energy: -948.751 where: short stacking energy: -394.060 Base-Backbone interact. energy: -1.517 local terms energy: -510.249512 where: bonds (distance) C4'-P energy: -112.516 bonds (distance) P-C4' energy: -113.029 flat angles C4'-P-C4' energy: -105.974 flat angles P-C4'-P energy: -81.384 tors. eta vs tors. theta energy: -97.346 Dist. restrs. and SS energy: 5.320 (S_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: 378 Temperature: 1.300000 Total energy: -1385.832882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.832882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.074215 (E_RNA) where: Base-Base interactions energy: -935.725 where: short stacking energy: -404.938 Base-Backbone interact. energy: -1.913 local terms energy: -466.436211 where: bonds (distance) C4'-P energy: -116.496 bonds (distance) P-C4' energy: -105.697 flat angles C4'-P-C4' energy: -101.694 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -92.825 Dist. restrs. and SS energy: 18.241 (S_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: 378 Temperature: 1.350000 Total energy: -1234.164041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.164041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.013590 (E_RNA) where: Base-Base interactions energy: -786.476 where: short stacking energy: -336.846 Base-Backbone interact. energy: -3.350 local terms energy: -457.188217 where: bonds (distance) C4'-P energy: -102.830 bonds (distance) P-C4' energy: -111.766 flat angles C4'-P-C4' energy: -107.550 flat angles P-C4'-P energy: -57.585 tors. eta vs tors. theta energy: -77.457 Dist. restrs. and SS energy: 12.850 (S_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: 379 Temperature: 0.900000 Total energy: -2411.704410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.704410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.272466 (E_RNA) where: Base-Base interactions energy: -1626.644 where: short stacking energy: -696.717 Base-Backbone interact. energy: -5.354 local terms energy: -784.275195 where: bonds (distance) C4'-P energy: -142.749 bonds (distance) P-C4' energy: -139.484 flat angles C4'-P-C4' energy: -171.008 flat angles P-C4'-P energy: -114.581 tors. eta vs tors. theta energy: -216.453 Dist. restrs. and SS energy: 4.568 (S_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: -2382.748139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.748139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.753254 (E_RNA) where: Base-Base interactions energy: -1673.342 where: short stacking energy: -672.363 Base-Backbone interact. energy: 1.863 local terms energy: -721.274198 where: bonds (distance) C4'-P energy: -136.327 bonds (distance) P-C4' energy: -136.017 flat angles C4'-P-C4' energy: -150.675 flat angles P-C4'-P energy: -108.168 tors. eta vs tors. theta energy: -190.088 Dist. restrs. and SS energy: 10.005 (S_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: 379 Temperature: 1.000000 Total energy: -2169.624797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.624797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.288367 (E_RNA) where: Base-Base interactions energy: -1443.443 where: short stacking energy: -662.436 Base-Backbone interact. energy: -3.857 local terms energy: -723.987488 where: bonds (distance) C4'-P energy: -137.615 bonds (distance) P-C4' energy: -139.859 flat angles C4'-P-C4' energy: -147.794 flat angles P-C4'-P energy: -104.120 tors. eta vs tors. theta energy: -194.599 Dist. restrs. and SS energy: 1.664 (S_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: 379 Temperature: 1.050000 Total energy: -2118.348503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.348503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.739391 (E_RNA) where: Base-Base interactions energy: -1392.648 where: short stacking energy: -638.938 Base-Backbone interact. energy: -3.476 local terms energy: -725.615988 where: bonds (distance) C4'-P energy: -133.944 bonds (distance) P-C4' energy: -138.495 flat angles C4'-P-C4' energy: -145.101 flat angles P-C4'-P energy: -100.777 tors. eta vs tors. theta energy: -207.299 Dist. restrs. and SS energy: 3.391 (S_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: 379 Temperature: 1.100000 Total energy: -1986.211577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.211577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.458654 (E_RNA) where: Base-Base interactions energy: -1336.325 where: short stacking energy: -534.593 Base-Backbone interact. energy: -2.613 local terms energy: -649.520683 where: bonds (distance) C4'-P energy: -139.558 bonds (distance) P-C4' energy: -112.184 flat angles C4'-P-C4' energy: -138.900 flat angles P-C4'-P energy: -72.563 tors. eta vs tors. theta energy: -186.315 Dist. restrs. and SS energy: 2.247 (S_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: -1816.320797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.320797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.657326 (E_RNA) where: Base-Base interactions energy: -1205.510 where: short stacking energy: -512.237 Base-Backbone interact. energy: -1.049 local terms energy: -611.097566 where: bonds (distance) C4'-P energy: -120.066 bonds (distance) P-C4' energy: -118.097 flat angles C4'-P-C4' energy: -138.250 flat angles P-C4'-P energy: -94.257 tors. eta vs tors. theta energy: -140.427 Dist. restrs. and SS energy: 1.337 (S_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: 379 Temperature: 1.200000 Total energy: -1553.300233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.300233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.870964 (E_RNA) where: Base-Base interactions energy: -983.513 where: short stacking energy: -434.353 Base-Backbone interact. energy: 1.379 local terms energy: -577.736884 where: bonds (distance) C4'-P energy: -138.502 bonds (distance) P-C4' energy: -113.274 flat angles C4'-P-C4' energy: -127.302 flat angles P-C4'-P energy: -89.670 tors. eta vs tors. theta energy: -108.989 Dist. restrs. and SS energy: 6.571 (S_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: 379 Temperature: 1.250000 Total energy: -1496.504215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.504215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.574836 (E_RNA) where: Base-Base interactions energy: -962.085 where: short stacking energy: -395.886 Base-Backbone interact. energy: -2.838 local terms energy: -540.651314 where: bonds (distance) C4'-P energy: -125.359 bonds (distance) P-C4' energy: -116.133 flat angles C4'-P-C4' energy: -117.698 flat angles P-C4'-P energy: -77.476 tors. eta vs tors. theta energy: -103.985 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1374.190989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.190989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.112201 (E_RNA) where: Base-Base interactions energy: -884.744 where: short stacking energy: -371.948 Base-Backbone interact. energy: -1.605 local terms energy: -497.763170 where: bonds (distance) C4'-P energy: -108.279 bonds (distance) P-C4' energy: -118.068 flat angles C4'-P-C4' energy: -117.051 flat angles P-C4'-P energy: -64.594 tors. eta vs tors. theta energy: -89.772 Dist. restrs. and SS energy: 9.921 (S_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: 379 Temperature: 1.350000 Total energy: -1256.314775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.314775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.031442 (E_RNA) where: Base-Base interactions energy: -816.503 where: short stacking energy: -368.654 Base-Backbone interact. energy: 8.589 local terms energy: -460.116852 where: bonds (distance) C4'-P energy: -104.173 bonds (distance) P-C4' energy: -109.425 flat angles C4'-P-C4' energy: -114.476 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -71.824 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2453.998298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.998298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.399522 (E_RNA) where: Base-Base interactions energy: -1670.353 where: short stacking energy: -736.437 Base-Backbone interact. energy: -3.816 local terms energy: -783.230553 where: bonds (distance) C4'-P energy: -144.256 bonds (distance) P-C4' energy: -143.317 flat angles C4'-P-C4' energy: -162.962 flat angles P-C4'-P energy: -104.466 tors. eta vs tors. theta energy: -228.230 Dist. restrs. and SS energy: 3.401 (S_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: 380 Temperature: 0.950000 Total energy: -2411.807260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.807260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.666672 (E_RNA) where: Base-Base interactions energy: -1676.097 where: short stacking energy: -661.679 Base-Backbone interact. energy: -6.447 local terms energy: -738.122862 where: bonds (distance) C4'-P energy: -137.138 bonds (distance) P-C4' energy: -129.537 flat angles C4'-P-C4' energy: -169.532 flat angles P-C4'-P energy: -95.065 tors. eta vs tors. theta energy: -206.850 Dist. restrs. and SS energy: 8.859 (S_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: 380 Temperature: 1.000000 Total energy: -2154.226783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.226783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.454014 (E_RNA) where: Base-Base interactions energy: -1455.961 where: short stacking energy: -628.614 Base-Backbone interact. energy: -2.320 local terms energy: -700.173153 where: bonds (distance) C4'-P energy: -130.225 bonds (distance) P-C4' energy: -124.287 flat angles C4'-P-C4' energy: -148.292 flat angles P-C4'-P energy: -97.004 tors. eta vs tors. theta energy: -200.365 Dist. restrs. and SS energy: 4.227 (S_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: 380 Temperature: 1.050000 Total energy: -2101.745103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.745103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.592382 (E_RNA) where: Base-Base interactions energy: -1400.798 where: short stacking energy: -637.198 Base-Backbone interact. energy: -6.279 local terms energy: -697.515896 where: bonds (distance) C4'-P energy: -136.348 bonds (distance) P-C4' energy: -121.306 flat angles C4'-P-C4' energy: -147.617 flat angles P-C4'-P energy: -99.390 tors. eta vs tors. theta energy: -192.855 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2005.062932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.062932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.538609 (E_RNA) where: Base-Base interactions energy: -1380.204 where: short stacking energy: -588.089 Base-Backbone interact. energy: -1.006 local terms energy: -628.328386 where: bonds (distance) C4'-P energy: -124.561 bonds (distance) P-C4' energy: -107.588 flat angles C4'-P-C4' energy: -126.983 flat angles P-C4'-P energy: -88.454 tors. eta vs tors. theta energy: -180.743 Dist. restrs. and SS energy: 4.476 (S_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: 380 Temperature: 1.150000 Total energy: -1769.310652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.310652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.097693 (E_RNA) where: Base-Base interactions energy: -1210.461 where: short stacking energy: -491.752 Base-Backbone interact. energy: 0.355 local terms energy: -561.991102 where: bonds (distance) C4'-P energy: -105.087 bonds (distance) P-C4' energy: -121.174 flat angles C4'-P-C4' energy: -121.683 flat angles P-C4'-P energy: -80.074 tors. eta vs tors. theta energy: -133.974 Dist. restrs. and SS energy: 2.787 (S_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: 380 Temperature: 1.200000 Total energy: -1634.383590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.383590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.910462 (E_RNA) where: Base-Base interactions energy: -1086.083 where: short stacking energy: -439.080 Base-Backbone interact. energy: -1.398 local terms energy: -549.429254 where: bonds (distance) C4'-P energy: -104.331 bonds (distance) P-C4' energy: -121.992 flat angles C4'-P-C4' energy: -127.168 flat angles P-C4'-P energy: -79.043 tors. eta vs tors. theta energy: -116.896 Dist. restrs. and SS energy: 2.527 (S_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: 380 Temperature: 1.250000 Total energy: -1461.872879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.872879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.051262 (E_RNA) where: Base-Base interactions energy: -943.731 where: short stacking energy: -431.497 Base-Backbone interact. energy: -1.369 local terms energy: -521.951263 where: bonds (distance) C4'-P energy: -111.072 bonds (distance) P-C4' energy: -118.182 flat angles C4'-P-C4' energy: -118.564 flat angles P-C4'-P energy: -76.152 tors. eta vs tors. theta energy: -97.982 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1424.598942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.598942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.343430 (E_RNA) where: Base-Base interactions energy: -917.709 where: short stacking energy: -403.376 Base-Backbone interact. energy: -1.553 local terms energy: -519.081887 where: bonds (distance) C4'-P energy: -115.074 bonds (distance) P-C4' energy: -110.521 flat angles C4'-P-C4' energy: -128.212 flat angles P-C4'-P energy: -61.349 tors. eta vs tors. theta energy: -103.926 Dist. restrs. and SS energy: 13.744 (S_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: 380 Temperature: 1.350000 Total energy: -1243.340828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.340828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.367831 (E_RNA) where: Base-Base interactions energy: -800.709 where: short stacking energy: -342.772 Base-Backbone interact. energy: 3.004 local terms energy: -457.662616 where: bonds (distance) C4'-P energy: -95.640 bonds (distance) P-C4' energy: -113.233 flat angles C4'-P-C4' energy: -111.149 flat angles P-C4'-P energy: -62.046 tors. eta vs tors. theta energy: -75.595 Dist. restrs. and SS energy: 12.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2436.434787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.371626 (E_RNA) where: Base-Base interactions energy: -1668.437 where: short stacking energy: -712.216 Base-Backbone interact. energy: -4.087 local terms energy: -766.847459 where: bonds (distance) C4'-P energy: -142.871 bonds (distance) P-C4' energy: -141.658 flat angles C4'-P-C4' energy: -150.901 flat angles P-C4'-P energy: -104.850 tors. eta vs tors. theta energy: -226.568 Dist. restrs. and SS energy: 2.937 (S_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: 381 Temperature: 0.950000 Total energy: -2393.667665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.667665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.663497 (E_RNA) where: Base-Base interactions energy: -1676.607 where: short stacking energy: -650.700 Base-Backbone interact. energy: -0.298 local terms energy: -725.758194 where: bonds (distance) C4'-P energy: -120.085 bonds (distance) P-C4' energy: -144.683 flat angles C4'-P-C4' energy: -164.280 flat angles P-C4'-P energy: -99.642 tors. eta vs tors. theta energy: -197.069 Dist. restrs. and SS energy: 8.996 (S_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: 381 Temperature: 1.000000 Total energy: -2189.089103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.089103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.103718 (E_RNA) where: Base-Base interactions energy: -1463.937 where: short stacking energy: -672.266 Base-Backbone interact. energy: -1.754 local terms energy: -727.412631 where: bonds (distance) C4'-P energy: -139.845 bonds (distance) P-C4' energy: -127.274 flat angles C4'-P-C4' energy: -151.180 flat angles P-C4'-P energy: -91.980 tors. eta vs tors. theta energy: -217.134 Dist. restrs. and SS energy: 4.015 (S_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: 381 Temperature: 1.050000 Total energy: -2037.855712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.855712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.719455 (E_RNA) where: Base-Base interactions energy: -1336.087 where: short stacking energy: -577.453 Base-Backbone interact. energy: -3.274 local terms energy: -700.358606 where: bonds (distance) C4'-P energy: -126.795 bonds (distance) P-C4' energy: -139.985 flat angles C4'-P-C4' energy: -153.565 flat angles P-C4'-P energy: -99.981 tors. eta vs tors. theta energy: -180.032 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2017.187210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.187210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.275475 (E_RNA) where: Base-Base interactions energy: -1364.129 where: short stacking energy: -590.452 Base-Backbone interact. energy: -5.811 local terms energy: -655.335125 where: bonds (distance) C4'-P energy: -120.500 bonds (distance) P-C4' energy: -125.073 flat angles C4'-P-C4' energy: -149.659 flat angles P-C4'-P energy: -77.881 tors. eta vs tors. theta energy: -182.222 Dist. restrs. and SS energy: 8.088 (S_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: 381 Temperature: 1.150000 Total energy: -1756.863031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.863031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.621385 (E_RNA) where: Base-Base interactions energy: -1208.191 where: short stacking energy: -504.544 Base-Backbone interact. energy: -2.051 local terms energy: -551.379305 where: bonds (distance) C4'-P energy: -91.457 bonds (distance) P-C4' energy: -122.347 flat angles C4'-P-C4' energy: -119.199 flat angles P-C4'-P energy: -83.436 tors. eta vs tors. theta energy: -134.941 Dist. restrs. and SS energy: 4.758 (S_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: 381 Temperature: 1.200000 Total energy: -1675.837248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.837248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.101530 (E_RNA) where: Base-Base interactions energy: -1114.414 where: short stacking energy: -455.342 Base-Backbone interact. energy: 1.001 local terms energy: -565.688983 where: bonds (distance) C4'-P energy: -115.472 bonds (distance) P-C4' energy: -128.264 flat angles C4'-P-C4' energy: -134.859 flat angles P-C4'-P energy: -68.869 tors. eta vs tors. theta energy: -118.226 Dist. restrs. and SS energy: 3.264 (S_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: -1506.675341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.675341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.227804 (E_RNA) where: Base-Base interactions energy: -1000.057 where: short stacking energy: -413.342 Base-Backbone interact. energy: -0.606 local terms energy: -518.564940 where: bonds (distance) C4'-P energy: -108.865 bonds (distance) P-C4' energy: -111.878 flat angles C4'-P-C4' energy: -138.198 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -99.092 Dist. restrs. and SS energy: 12.552 (S_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: 381 Temperature: 1.300000 Total energy: -1383.466358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.466358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.137862 (E_RNA) where: Base-Base interactions energy: -916.437 where: short stacking energy: -382.513 Base-Backbone interact. energy: 0.502 local terms energy: -478.202472 where: bonds (distance) C4'-P energy: -106.658 bonds (distance) P-C4' energy: -107.922 flat angles C4'-P-C4' energy: -104.175 flat angles P-C4'-P energy: -72.682 tors. eta vs tors. theta energy: -86.765 Dist. restrs. and SS energy: 10.672 (S_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: 381 Temperature: 1.350000 Total energy: -1242.809900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.809900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.342318 (E_RNA) where: Base-Base interactions energy: -798.366 where: short stacking energy: -318.900 Base-Backbone interact. energy: -1.142 local terms energy: -457.834644 where: bonds (distance) C4'-P energy: -98.979 bonds (distance) P-C4' energy: -125.683 flat angles C4'-P-C4' energy: -95.032 flat angles P-C4'-P energy: -76.702 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: 14.532 (S_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: -2438.861823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.861823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.095744 (E_RNA) where: Base-Base interactions energy: -1701.056 where: short stacking energy: -695.749 Base-Backbone interact. energy: -6.253 local terms energy: -739.786831 where: bonds (distance) C4'-P energy: -136.030 bonds (distance) P-C4' energy: -143.899 flat angles C4'-P-C4' energy: -151.977 flat angles P-C4'-P energy: -100.321 tors. eta vs tors. theta energy: -207.559 Dist. restrs. and SS energy: 8.234 (S_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: 382 Temperature: 0.950000 Total energy: -2415.816333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.816333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.347797 (E_RNA) where: Base-Base interactions energy: -1665.572 where: short stacking energy: -719.935 Base-Backbone interact. energy: -7.289 local terms energy: -746.485964 where: bonds (distance) C4'-P energy: -123.482 bonds (distance) P-C4' energy: -118.958 flat angles C4'-P-C4' energy: -153.604 flat angles P-C4'-P energy: -121.051 tors. eta vs tors. theta energy: -229.391 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2200.764549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.764549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.942765 (E_RNA) where: Base-Base interactions energy: -1472.888 where: short stacking energy: -662.485 Base-Backbone interact. energy: -3.144 local terms energy: -727.910712 where: bonds (distance) C4'-P energy: -130.110 bonds (distance) P-C4' energy: -143.363 flat angles C4'-P-C4' energy: -146.127 flat angles P-C4'-P energy: -97.988 tors. eta vs tors. theta energy: -210.323 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2045.186829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.186829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.165242 (E_RNA) where: Base-Base interactions energy: -1365.181 where: short stacking energy: -591.416 Base-Backbone interact. energy: -0.347 local terms energy: -681.636698 where: bonds (distance) C4'-P energy: -123.748 bonds (distance) P-C4' energy: -137.237 flat angles C4'-P-C4' energy: -149.930 flat angles P-C4'-P energy: -96.348 tors. eta vs tors. theta energy: -174.374 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2031.357661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.357661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.029562 (E_RNA) where: Base-Base interactions energy: -1378.509 where: short stacking energy: -581.015 Base-Backbone interact. energy: -1.529 local terms energy: -658.991792 where: bonds (distance) C4'-P energy: -125.642 bonds (distance) P-C4' energy: -136.312 flat angles C4'-P-C4' energy: -140.306 flat angles P-C4'-P energy: -86.253 tors. eta vs tors. theta energy: -170.479 Dist. restrs. and SS energy: 7.672 (S_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: 382 Temperature: 1.150000 Total energy: -1819.478453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.478453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.522043 (E_RNA) where: Base-Base interactions energy: -1246.312 where: short stacking energy: -514.404 Base-Backbone interact. energy: -2.890 local terms energy: -581.320133 where: bonds (distance) C4'-P energy: -116.651 bonds (distance) P-C4' energy: -120.317 flat angles C4'-P-C4' energy: -123.218 flat angles P-C4'-P energy: -79.143 tors. eta vs tors. theta energy: -141.991 Dist. restrs. and SS energy: 11.044 (S_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: 382 Temperature: 1.200000 Total energy: -1698.173922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.173922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.779313 (E_RNA) where: Base-Base interactions energy: -1113.268 where: short stacking energy: -484.384 Base-Backbone interact. energy: -1.209 local terms energy: -586.302262 where: bonds (distance) C4'-P energy: -104.838 bonds (distance) P-C4' energy: -130.639 flat angles C4'-P-C4' energy: -144.669 flat angles P-C4'-P energy: -85.472 tors. eta vs tors. theta energy: -120.683 Dist. restrs. and SS energy: 2.605 (S_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: -1506.573703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.573703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.210937 (E_RNA) where: Base-Base interactions energy: -989.434 where: short stacking energy: -406.928 Base-Backbone interact. energy: 0.285 local terms energy: -527.062154 where: bonds (distance) C4'-P energy: -115.239 bonds (distance) P-C4' energy: -119.415 flat angles C4'-P-C4' energy: -117.752 flat angles P-C4'-P energy: -85.345 tors. eta vs tors. theta energy: -89.312 Dist. restrs. and SS energy: 9.637 (S_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: 382 Temperature: 1.300000 Total energy: -1415.882893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.882893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.572983 (E_RNA) where: Base-Base interactions energy: -925.960 where: short stacking energy: -383.641 Base-Backbone interact. energy: 4.926 local terms energy: -501.538904 where: bonds (distance) C4'-P energy: -125.540 bonds (distance) P-C4' energy: -101.046 flat angles C4'-P-C4' energy: -112.887 flat angles P-C4'-P energy: -76.333 tors. eta vs tors. theta energy: -85.733 Dist. restrs. and SS energy: 6.690 (S_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: 382 Temperature: 1.350000 Total energy: -1255.199535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.199535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.397701 (E_RNA) where: Base-Base interactions energy: -776.300 where: short stacking energy: -347.189 Base-Backbone interact. energy: -0.701 local terms energy: -496.396756 where: bonds (distance) C4'-P energy: -119.301 bonds (distance) P-C4' energy: -108.928 flat angles C4'-P-C4' energy: -107.242 flat angles P-C4'-P energy: -67.722 tors. eta vs tors. theta energy: -93.203 Dist. restrs. and SS energy: 18.198 (S_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: -2461.301773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.301773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.262242 (E_RNA) where: Base-Base interactions energy: -1736.737 where: short stacking energy: -707.761 Base-Backbone interact. energy: -3.736 local terms energy: -728.789234 where: bonds (distance) C4'-P energy: -114.035 bonds (distance) P-C4' energy: -145.360 flat angles C4'-P-C4' energy: -159.317 flat angles P-C4'-P energy: -96.609 tors. eta vs tors. theta energy: -213.469 Dist. restrs. and SS energy: 7.960 (S_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: 383 Temperature: 0.950000 Total energy: -2358.456479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.456479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.280812 (E_RNA) where: Base-Base interactions energy: -1612.493 where: short stacking energy: -715.941 Base-Backbone interact. energy: -5.588 local terms energy: -743.198957 where: bonds (distance) C4'-P energy: -134.508 bonds (distance) P-C4' energy: -131.705 flat angles C4'-P-C4' energy: -167.564 flat angles P-C4'-P energy: -96.007 tors. eta vs tors. theta energy: -213.415 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2164.120829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.120829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.000005 (E_RNA) where: Base-Base interactions energy: -1427.621 where: short stacking energy: -624.486 Base-Backbone interact. energy: -5.674 local terms energy: -733.704507 where: bonds (distance) C4'-P energy: -140.687 bonds (distance) P-C4' energy: -131.149 flat angles C4'-P-C4' energy: -149.761 flat angles P-C4'-P energy: -108.859 tors. eta vs tors. theta energy: -203.249 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2122.328929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.328929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.246062 (E_RNA) where: Base-Base interactions energy: -1438.892 where: short stacking energy: -633.621 Base-Backbone interact. energy: 1.611 local terms energy: -686.964878 where: bonds (distance) C4'-P energy: -127.475 bonds (distance) P-C4' energy: -128.245 flat angles C4'-P-C4' energy: -139.006 flat angles P-C4'-P energy: -90.912 tors. eta vs tors. theta energy: -201.327 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2053.576384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.576384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.151818 (E_RNA) where: Base-Base interactions energy: -1397.940 where: short stacking energy: -575.354 Base-Backbone interact. energy: -0.452 local terms energy: -660.760014 where: bonds (distance) C4'-P energy: -127.924 bonds (distance) P-C4' energy: -116.434 flat angles C4'-P-C4' energy: -137.791 flat angles P-C4'-P energy: -105.182 tors. eta vs tors. theta energy: -173.429 Dist. restrs. and SS energy: 5.575 (S_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: 383 Temperature: 1.150000 Total energy: -1824.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.050248 (E_RNA) where: Base-Base interactions energy: -1248.605 where: short stacking energy: -524.782 Base-Backbone interact. energy: -1.973 local terms energy: -580.472346 where: bonds (distance) C4'-P energy: -108.126 bonds (distance) P-C4' energy: -117.871 flat angles C4'-P-C4' energy: -131.121 flat angles P-C4'-P energy: -85.187 tors. eta vs tors. theta energy: -138.168 Dist. restrs. and SS energy: 6.061 (S_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: 383 Temperature: 1.200000 Total energy: -1715.483509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.483509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.228144 (E_RNA) where: Base-Base interactions energy: -1151.828 where: short stacking energy: -475.984 Base-Backbone interact. energy: 0.501 local terms energy: -565.901091 where: bonds (distance) C4'-P energy: -114.130 bonds (distance) P-C4' energy: -118.288 flat angles C4'-P-C4' energy: -126.770 flat angles P-C4'-P energy: -74.213 tors. eta vs tors. theta energy: -132.501 Dist. restrs. and SS energy: 1.745 (S_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: -1557.206751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.206751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.655687 (E_RNA) where: Base-Base interactions energy: -1028.130 where: short stacking energy: -432.101 Base-Backbone interact. energy: -0.149 local terms energy: -537.376390 where: bonds (distance) C4'-P energy: -105.563 bonds (distance) P-C4' energy: -126.228 flat angles C4'-P-C4' energy: -132.403 flat angles P-C4'-P energy: -74.998 tors. eta vs tors. theta energy: -98.185 Dist. restrs. and SS energy: 8.449 (S_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: 383 Temperature: 1.300000 Total energy: -1437.358263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.358263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.929168 (E_RNA) where: Base-Base interactions energy: -925.481 where: short stacking energy: -387.263 Base-Backbone interact. energy: -0.682 local terms energy: -513.766809 where: bonds (distance) C4'-P energy: -111.281 bonds (distance) P-C4' energy: -124.197 flat angles C4'-P-C4' energy: -121.315 flat angles P-C4'-P energy: -66.585 tors. eta vs tors. theta energy: -90.390 Dist. restrs. and SS energy: 2.571 (S_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: 383 Temperature: 1.350000 Total energy: -1245.438944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.438944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.397275 (E_RNA) where: Base-Base interactions energy: -821.003 where: short stacking energy: -339.239 Base-Backbone interact. energy: -2.135 local terms energy: -429.259468 where: bonds (distance) C4'-P energy: -106.315 bonds (distance) P-C4' energy: -101.985 flat angles C4'-P-C4' energy: -111.920 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: 6.958 (S_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: -2474.196290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.196290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.178436 (E_RNA) where: Base-Base interactions energy: -1722.707 where: short stacking energy: -698.342 Base-Backbone interact. energy: 2.200 local terms energy: -761.671590 where: bonds (distance) C4'-P energy: -141.747 bonds (distance) P-C4' energy: -135.860 flat angles C4'-P-C4' energy: -149.872 flat angles P-C4'-P energy: -119.552 tors. eta vs tors. theta energy: -214.641 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2389.453820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.453820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.282226 (E_RNA) where: Base-Base interactions energy: -1632.936 where: short stacking energy: -723.387 Base-Backbone interact. energy: -5.165 local terms energy: -756.180484 where: bonds (distance) C4'-P energy: -126.310 bonds (distance) P-C4' energy: -138.218 flat angles C4'-P-C4' energy: -153.077 flat angles P-C4'-P energy: -114.839 tors. eta vs tors. theta energy: -223.736 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2160.934973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.934973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.763866 (E_RNA) where: Base-Base interactions energy: -1444.899 where: short stacking energy: -649.284 Base-Backbone interact. energy: -2.119 local terms energy: -717.745600 where: bonds (distance) C4'-P energy: -134.195 bonds (distance) P-C4' energy: -137.426 flat angles C4'-P-C4' energy: -155.738 flat angles P-C4'-P energy: -97.232 tors. eta vs tors. theta energy: -193.155 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2065.072865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.072865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.176413 (E_RNA) where: Base-Base interactions energy: -1391.326 where: short stacking energy: -600.977 Base-Backbone interact. energy: -6.491 local terms energy: -669.358997 where: bonds (distance) C4'-P energy: -117.064 bonds (distance) P-C4' energy: -130.163 flat angles C4'-P-C4' energy: -145.133 flat angles P-C4'-P energy: -88.474 tors. eta vs tors. theta energy: -188.525 Dist. restrs. and SS energy: 2.104 (S_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: 384 Temperature: 1.100000 Total energy: -2049.809538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.809538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.003731 (E_RNA) where: Base-Base interactions energy: -1393.394 where: short stacking energy: -589.479 Base-Backbone interact. energy: -2.200 local terms energy: -659.410177 where: bonds (distance) C4'-P energy: -120.423 bonds (distance) P-C4' energy: -137.417 flat angles C4'-P-C4' energy: -141.418 flat angles P-C4'-P energy: -93.645 tors. eta vs tors. theta energy: -166.508 Dist. restrs. and SS energy: 5.194 (S_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: -1789.059812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.059812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.136678 (E_RNA) where: Base-Base interactions energy: -1203.095 where: short stacking energy: -504.151 Base-Backbone interact. energy: -0.248 local terms energy: -600.793998 where: bonds (distance) C4'-P energy: -115.329 bonds (distance) P-C4' energy: -126.999 flat angles C4'-P-C4' energy: -127.611 flat angles P-C4'-P energy: -92.906 tors. eta vs tors. theta energy: -137.949 Dist. restrs. and SS energy: 15.077 (S_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: 384 Temperature: 1.200000 Total energy: -1625.745205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.745205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.389076 (E_RNA) where: Base-Base interactions energy: -1071.685 where: short stacking energy: -449.449 Base-Backbone interact. energy: 4.334 local terms energy: -560.037452 where: bonds (distance) C4'-P energy: -122.011 bonds (distance) P-C4' energy: -114.303 flat angles C4'-P-C4' energy: -121.316 flat angles P-C4'-P energy: -78.392 tors. eta vs tors. theta energy: -124.016 Dist. restrs. and SS energy: 1.644 (S_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: -1479.988814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.988814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.786405 (E_RNA) where: Base-Base interactions energy: -960.634 where: short stacking energy: -421.472 Base-Backbone interact. energy: 12.029 local terms energy: -543.181475 where: bonds (distance) C4'-P energy: -119.923 bonds (distance) P-C4' energy: -109.509 flat angles C4'-P-C4' energy: -120.647 flat angles P-C4'-P energy: -84.499 tors. eta vs tors. theta energy: -108.604 Dist. restrs. and SS energy: 11.798 (S_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: 384 Temperature: 1.300000 Total energy: -1463.860165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.860165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.907587 (E_RNA) where: Base-Base interactions energy: -947.121 where: short stacking energy: -409.153 Base-Backbone interact. energy: 4.338 local terms energy: -523.124636 where: bonds (distance) C4'-P energy: -100.473 bonds (distance) P-C4' energy: -118.089 flat angles C4'-P-C4' energy: -121.381 flat angles P-C4'-P energy: -84.984 tors. eta vs tors. theta energy: -98.198 Dist. restrs. and SS energy: 2.047 (S_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: 384 Temperature: 1.350000 Total energy: -1212.353655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.353655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.055422 (E_RNA) where: Base-Base interactions energy: -789.018 where: short stacking energy: -311.302 Base-Backbone interact. energy: 1.837 local terms energy: -440.874477 where: bonds (distance) C4'-P energy: -116.655 bonds (distance) P-C4' energy: -121.837 flat angles C4'-P-C4' energy: -98.626 flat angles P-C4'-P energy: -57.294 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 15.702 (S_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: -2477.301595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.301595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.292515 (E_RNA) where: Base-Base interactions energy: -1721.747 where: short stacking energy: -693.590 Base-Backbone interact. energy: -5.810 local terms energy: -758.735413 where: bonds (distance) C4'-P energy: -140.383 bonds (distance) P-C4' energy: -145.671 flat angles C4'-P-C4' energy: -150.138 flat angles P-C4'-P energy: -104.799 tors. eta vs tors. theta energy: -217.745 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2399.266694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.266694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.808849 (E_RNA) where: Base-Base interactions energy: -1637.754 where: short stacking energy: -686.839 Base-Backbone interact. energy: -6.909 local terms energy: -758.145768 where: bonds (distance) C4'-P energy: -137.692 bonds (distance) P-C4' energy: -140.908 flat angles C4'-P-C4' energy: -151.040 flat angles P-C4'-P energy: -115.586 tors. eta vs tors. theta energy: -212.920 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2181.682847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.682847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.605727 (E_RNA) where: Base-Base interactions energy: -1471.275 where: short stacking energy: -629.620 Base-Backbone interact. energy: -1.478 local terms energy: -712.852770 where: bonds (distance) C4'-P energy: -125.682 bonds (distance) P-C4' energy: -134.131 flat angles C4'-P-C4' energy: -157.845 flat angles P-C4'-P energy: -88.623 tors. eta vs tors. theta energy: -206.572 Dist. restrs. and SS energy: 3.923 (S_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: 385 Temperature: 1.050000 Total energy: -2084.794741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.794741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.260454 (E_RNA) where: Base-Base interactions energy: -1415.550 where: short stacking energy: -598.675 Base-Backbone interact. energy: -4.543 local terms energy: -672.167441 where: bonds (distance) C4'-P energy: -134.009 bonds (distance) P-C4' energy: -129.353 flat angles C4'-P-C4' energy: -141.615 flat angles P-C4'-P energy: -97.701 tors. eta vs tors. theta energy: -169.489 Dist. restrs. and SS energy: 7.466 (S_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: 385 Temperature: 1.100000 Total energy: -1998.987431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.987431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.351257 (E_RNA) where: Base-Base interactions energy: -1372.449 where: short stacking energy: -599.478 Base-Backbone interact. energy: 0.823 local terms energy: -629.724536 where: bonds (distance) C4'-P energy: -114.596 bonds (distance) P-C4' energy: -128.173 flat angles C4'-P-C4' energy: -132.964 flat angles P-C4'-P energy: -82.635 tors. eta vs tors. theta energy: -171.356 Dist. restrs. and SS energy: 2.364 (S_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: -1781.557376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.557376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.543172 (E_RNA) where: Base-Base interactions energy: -1186.575 where: short stacking energy: -517.591 Base-Backbone interact. energy: -2.163 local terms energy: -600.805000 where: bonds (distance) C4'-P energy: -122.336 bonds (distance) P-C4' energy: -123.052 flat angles C4'-P-C4' energy: -138.274 flat angles P-C4'-P energy: -80.121 tors. eta vs tors. theta energy: -137.021 Dist. restrs. and SS energy: 7.986 (S_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: 385 Temperature: 1.200000 Total energy: -1623.332345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.332345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.449362 (E_RNA) where: Base-Base interactions energy: -1068.008 where: short stacking energy: -473.700 Base-Backbone interact. energy: 0.426 local terms energy: -558.868265 where: bonds (distance) C4'-P energy: -121.034 bonds (distance) P-C4' energy: -123.875 flat angles C4'-P-C4' energy: -125.104 flat angles P-C4'-P energy: -66.212 tors. eta vs tors. theta energy: -122.643 Dist. restrs. and SS energy: 3.117 (S_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: 385 Temperature: 1.250000 Total energy: -1543.834308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.834308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.183721 (E_RNA) where: Base-Base interactions energy: -1006.792 where: short stacking energy: -434.829 Base-Backbone interact. energy: 0.344 local terms energy: -539.735642 where: bonds (distance) C4'-P energy: -101.836 bonds (distance) P-C4' energy: -120.458 flat angles C4'-P-C4' energy: -126.237 flat angles P-C4'-P energy: -77.945 tors. eta vs tors. theta energy: -113.259 Dist. restrs. and SS energy: 2.349 (S_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: 385 Temperature: 1.300000 Total energy: -1455.769425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.769425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.649009 (E_RNA) where: Base-Base interactions energy: -949.684 where: short stacking energy: -408.519 Base-Backbone interact. energy: 1.639 local terms energy: -518.603471 where: bonds (distance) C4'-P energy: -118.372 bonds (distance) P-C4' energy: -123.456 flat angles C4'-P-C4' energy: -114.226 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -103.671 Dist. restrs. and SS energy: 10.880 (S_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: 385 Temperature: 1.350000 Total energy: -1234.000389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.000389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.489147 (E_RNA) where: Base-Base interactions energy: -798.378 where: short stacking energy: -324.729 Base-Backbone interact. energy: 2.150 local terms energy: -454.261513 where: bonds (distance) C4'-P energy: -95.025 bonds (distance) P-C4' energy: -120.126 flat angles C4'-P-C4' energy: -114.774 flat angles P-C4'-P energy: -65.930 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: 16.489 (S_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: 386 Temperature: 0.900000 Total energy: -2490.953843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.953843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.850522 (E_RNA) where: Base-Base interactions energy: -1717.131 where: short stacking energy: -694.265 Base-Backbone interact. energy: -2.648 local terms energy: -780.071801 where: bonds (distance) C4'-P energy: -148.595 bonds (distance) P-C4' energy: -145.852 flat angles C4'-P-C4' energy: -162.719 flat angles P-C4'-P energy: -108.810 tors. eta vs tors. theta energy: -214.096 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2376.310906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.310906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.303878 (E_RNA) where: Base-Base interactions energy: -1648.124 where: short stacking energy: -706.117 Base-Backbone interact. energy: -5.901 local terms energy: -727.279369 where: bonds (distance) C4'-P energy: -122.975 bonds (distance) P-C4' energy: -144.588 flat angles C4'-P-C4' energy: -141.239 flat angles P-C4'-P energy: -98.973 tors. eta vs tors. theta energy: -219.505 Dist. restrs. and SS energy: 4.993 (S_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: 386 Temperature: 1.000000 Total energy: -2173.651384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.651384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.059902 (E_RNA) where: Base-Base interactions energy: -1474.667 where: short stacking energy: -660.495 Base-Backbone interact. energy: -3.855 local terms energy: -698.538107 where: bonds (distance) C4'-P energy: -129.485 bonds (distance) P-C4' energy: -123.464 flat angles C4'-P-C4' energy: -148.137 flat angles P-C4'-P energy: -101.164 tors. eta vs tors. theta energy: -196.287 Dist. restrs. and SS energy: 3.409 (S_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: 386 Temperature: 1.050000 Total energy: -2053.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.168281 (E_RNA) where: Base-Base interactions energy: -1409.745 where: short stacking energy: -588.079 Base-Backbone interact. energy: -1.173 local terms energy: -647.250064 where: bonds (distance) C4'-P energy: -107.238 bonds (distance) P-C4' energy: -134.568 flat angles C4'-P-C4' energy: -140.934 flat angles P-C4'-P energy: -91.385 tors. eta vs tors. theta energy: -173.126 Dist. restrs. and SS energy: 4.483 (S_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: 386 Temperature: 1.100000 Total energy: -2036.001950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.001950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.231725 (E_RNA) where: Base-Base interactions energy: -1345.765 where: short stacking energy: -604.799 Base-Backbone interact. energy: -5.059 local terms energy: -687.407532 where: bonds (distance) C4'-P energy: -133.632 bonds (distance) P-C4' energy: -123.100 flat angles C4'-P-C4' energy: -152.475 flat angles P-C4'-P energy: -94.052 tors. eta vs tors. theta energy: -184.148 Dist. restrs. and SS energy: 2.230 (S_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: -1728.761577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.761577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.799049 (E_RNA) where: Base-Base interactions energy: -1143.976 where: short stacking energy: -498.289 Base-Backbone interact. energy: -6.513 local terms energy: -586.309626 where: bonds (distance) C4'-P energy: -120.267 bonds (distance) P-C4' energy: -121.970 flat angles C4'-P-C4' energy: -136.779 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -130.083 Dist. restrs. and SS energy: 8.037 (S_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: 386 Temperature: 1.200000 Total energy: -1591.435438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.435438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.825408 (E_RNA) where: Base-Base interactions energy: -1044.105 where: short stacking energy: -459.771 Base-Backbone interact. energy: -2.111 local terms energy: -549.609675 where: bonds (distance) C4'-P energy: -117.775 bonds (distance) P-C4' energy: -132.326 flat angles C4'-P-C4' energy: -120.434 flat angles P-C4'-P energy: -71.538 tors. eta vs tors. theta energy: -107.537 Dist. restrs. and SS energy: 4.390 (S_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: 386 Temperature: 1.250000 Total energy: -1538.087774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.087774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.979239 (E_RNA) where: Base-Base interactions energy: -998.998 where: short stacking energy: -432.832 Base-Backbone interact. energy: -3.575 local terms energy: -537.406618 where: bonds (distance) C4'-P energy: -105.513 bonds (distance) P-C4' energy: -110.365 flat angles C4'-P-C4' energy: -138.090 flat angles P-C4'-P energy: -80.824 tors. eta vs tors. theta energy: -102.614 Dist. restrs. and SS energy: 1.891 (S_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: 386 Temperature: 1.300000 Total energy: -1416.711238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.711238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.883975 (E_RNA) where: Base-Base interactions energy: -908.484 where: short stacking energy: -396.991 Base-Backbone interact. energy: -2.854 local terms energy: -513.545444 where: bonds (distance) C4'-P energy: -123.802 bonds (distance) P-C4' energy: -106.345 flat angles C4'-P-C4' energy: -115.719 flat angles P-C4'-P energy: -79.289 tors. eta vs tors. theta energy: -88.390 Dist. restrs. and SS energy: 8.173 (S_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: 386 Temperature: 1.350000 Total energy: -1255.765530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.838308 (E_RNA) where: Base-Base interactions energy: -832.682 where: short stacking energy: -340.908 Base-Backbone interact. energy: -1.826 local terms energy: -429.330212 where: bonds (distance) C4'-P energy: -105.269 bonds (distance) P-C4' energy: -104.587 flat angles C4'-P-C4' energy: -96.905 flat angles P-C4'-P energy: -64.367 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 8.073 (S_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: 387 Temperature: 0.900000 Total energy: -2482.425169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.425169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.183199 (E_RNA) where: Base-Base interactions energy: -1713.728 where: short stacking energy: -694.950 Base-Backbone interact. energy: -4.962 local terms energy: -772.493005 where: bonds (distance) C4'-P energy: -134.925 bonds (distance) P-C4' energy: -148.041 flat angles C4'-P-C4' energy: -156.820 flat angles P-C4'-P energy: -108.136 tors. eta vs tors. theta energy: -224.571 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2354.211980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.211980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.843543 (E_RNA) where: Base-Base interactions energy: -1596.670 where: short stacking energy: -689.280 Base-Backbone interact. energy: -3.098 local terms energy: -760.075918 where: bonds (distance) C4'-P energy: -142.163 bonds (distance) P-C4' energy: -148.419 flat angles C4'-P-C4' energy: -147.287 flat angles P-C4'-P energy: -106.574 tors. eta vs tors. theta energy: -215.632 Dist. restrs. and SS energy: 5.632 (S_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: 387 Temperature: 1.000000 Total energy: -2198.541137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.541137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.744591 (E_RNA) where: Base-Base interactions energy: -1462.706 where: short stacking energy: -635.166 Base-Backbone interact. energy: 7.210 local terms energy: -747.248411 where: bonds (distance) C4'-P energy: -130.726 bonds (distance) P-C4' energy: -136.785 flat angles C4'-P-C4' energy: -155.570 flat angles P-C4'-P energy: -114.674 tors. eta vs tors. theta energy: -209.493 Dist. restrs. and SS energy: 4.203 (S_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: 387 Temperature: 1.050000 Total energy: -2107.074178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.074178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.452369 (E_RNA) where: Base-Base interactions energy: -1432.022 where: short stacking energy: -599.107 Base-Backbone interact. energy: -0.343 local terms energy: -681.086886 where: bonds (distance) C4'-P energy: -119.239 bonds (distance) P-C4' energy: -134.459 flat angles C4'-P-C4' energy: -150.497 flat angles P-C4'-P energy: -97.329 tors. eta vs tors. theta energy: -179.562 Dist. restrs. and SS energy: 6.378 (S_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: 387 Temperature: 1.100000 Total energy: -2026.428323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.428323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.695892 (E_RNA) where: Base-Base interactions energy: -1345.673 where: short stacking energy: -587.157 Base-Backbone interact. energy: -3.277 local terms energy: -678.746651 where: bonds (distance) C4'-P energy: -129.572 bonds (distance) P-C4' energy: -132.508 flat angles C4'-P-C4' energy: -146.516 flat angles P-C4'-P energy: -94.948 tors. eta vs tors. theta energy: -175.202 Dist. restrs. and SS energy: 1.268 (S_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: 387 Temperature: 1.150000 Total energy: -1694.099930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.099930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.626748 (E_RNA) where: Base-Base interactions energy: -1123.572 where: short stacking energy: -464.232 Base-Backbone interact. energy: 0.657 local terms energy: -571.712049 where: bonds (distance) C4'-P energy: -119.494 bonds (distance) P-C4' energy: -130.592 flat angles C4'-P-C4' energy: -132.906 flat angles P-C4'-P energy: -70.808 tors. eta vs tors. theta energy: -117.913 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1712.679472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.679472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.885528 (E_RNA) where: Base-Base interactions energy: -1145.440 where: short stacking energy: -487.521 Base-Backbone interact. energy: -3.804 local terms energy: -574.641916 where: bonds (distance) C4'-P energy: -118.521 bonds (distance) P-C4' energy: -127.995 flat angles C4'-P-C4' energy: -117.710 flat angles P-C4'-P energy: -89.529 tors. eta vs tors. theta energy: -120.886 Dist. restrs. and SS energy: 11.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1440.477940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.477940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.906500 (E_RNA) where: Base-Base interactions energy: -925.695 where: short stacking energy: -390.352 Base-Backbone interact. energy: -3.413 local terms energy: -518.798342 where: bonds (distance) C4'-P energy: -114.829 bonds (distance) P-C4' energy: -103.354 flat angles C4'-P-C4' energy: -122.674 flat angles P-C4'-P energy: -83.325 tors. eta vs tors. theta energy: -94.617 Dist. restrs. and SS energy: 7.429 (S_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: 387 Temperature: 1.300000 Total energy: -1422.030577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.030577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.567588 (E_RNA) where: Base-Base interactions energy: -900.394 where: short stacking energy: -405.054 Base-Backbone interact. energy: -1.450 local terms energy: -527.723116 where: bonds (distance) C4'-P energy: -114.292 bonds (distance) P-C4' energy: -122.796 flat angles C4'-P-C4' energy: -112.827 flat angles P-C4'-P energy: -67.969 tors. eta vs tors. theta energy: -109.838 Dist. restrs. and SS energy: 7.537 (S_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: 387 Temperature: 1.350000 Total energy: -1239.189466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.189466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.391615 (E_RNA) where: Base-Base interactions energy: -814.002 where: short stacking energy: -330.617 Base-Backbone interact. energy: 2.990 local terms energy: -441.379767 where: bonds (distance) C4'-P energy: -109.308 bonds (distance) P-C4' energy: -109.850 flat angles C4'-P-C4' energy: -110.246 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 13.202 (S_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: 388 Temperature: 0.900000 Total energy: -2538.754552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.754552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.825908 (E_RNA) where: Base-Base interactions energy: -1768.028 where: short stacking energy: -713.642 Base-Backbone interact. energy: -5.869 local terms energy: -774.929352 where: bonds (distance) C4'-P energy: -142.603 bonds (distance) P-C4' energy: -136.920 flat angles C4'-P-C4' energy: -168.072 flat angles P-C4'-P energy: -102.934 tors. eta vs tors. theta energy: -224.400 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2354.393380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.393380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.571040 (E_RNA) where: Base-Base interactions energy: -1629.327 where: short stacking energy: -695.990 Base-Backbone interact. energy: -7.564 local terms energy: -721.680219 where: bonds (distance) C4'-P energy: -130.356 bonds (distance) P-C4' energy: -134.263 flat angles C4'-P-C4' energy: -145.790 flat angles P-C4'-P energy: -95.621 tors. eta vs tors. theta energy: -215.651 Dist. restrs. and SS energy: 4.178 (S_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: 388 Temperature: 1.000000 Total energy: -2196.725316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.725316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.044734 (E_RNA) where: Base-Base interactions energy: -1484.430 where: short stacking energy: -662.853 Base-Backbone interact. energy: -1.263 local terms energy: -715.351735 where: bonds (distance) C4'-P energy: -125.653 bonds (distance) P-C4' energy: -137.411 flat angles C4'-P-C4' energy: -146.609 flat angles P-C4'-P energy: -101.288 tors. eta vs tors. theta energy: -204.391 Dist. restrs. and SS energy: 4.319 (S_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: 388 Temperature: 1.050000 Total energy: -2106.714635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.714635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.441052 (E_RNA) where: Base-Base interactions energy: -1435.387 where: short stacking energy: -614.192 Base-Backbone interact. energy: -1.405 local terms energy: -676.648841 where: bonds (distance) C4'-P energy: -124.537 bonds (distance) P-C4' energy: -127.635 flat angles C4'-P-C4' energy: -149.666 flat angles P-C4'-P energy: -83.113 tors. eta vs tors. theta energy: -191.698 Dist. restrs. and SS energy: 6.726 (S_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: 388 Temperature: 1.100000 Total energy: -2024.814082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.814082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.584276 (E_RNA) where: Base-Base interactions energy: -1396.798 where: short stacking energy: -602.896 Base-Backbone interact. energy: 0.399 local terms energy: -631.184917 where: bonds (distance) C4'-P energy: -124.371 bonds (distance) P-C4' energy: -116.573 flat angles C4'-P-C4' energy: -129.657 flat angles P-C4'-P energy: -88.642 tors. eta vs tors. theta energy: -171.942 Dist. restrs. and SS energy: 2.770 (S_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: 388 Temperature: 1.150000 Total energy: -1698.408743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.408743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.402190 (E_RNA) where: Base-Base interactions energy: -1106.940 where: short stacking energy: -508.189 Base-Backbone interact. energy: -2.350 local terms energy: -592.111959 where: bonds (distance) C4'-P energy: -119.184 bonds (distance) P-C4' energy: -120.828 flat angles C4'-P-C4' energy: -136.288 flat angles P-C4'-P energy: -73.871 tors. eta vs tors. theta energy: -141.940 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1715.109728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.109728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.804209 (E_RNA) where: Base-Base interactions energy: -1164.579 where: short stacking energy: -491.687 Base-Backbone interact. energy: 2.256 local terms energy: -562.481344 where: bonds (distance) C4'-P energy: -112.523 bonds (distance) P-C4' energy: -117.471 flat angles C4'-P-C4' energy: -127.172 flat angles P-C4'-P energy: -86.611 tors. eta vs tors. theta energy: -118.704 Dist. restrs. and SS energy: 9.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1511.166705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.166705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.193466 (E_RNA) where: Base-Base interactions energy: -998.791 where: short stacking energy: -423.067 Base-Backbone interact. energy: 3.959 local terms energy: -520.361358 where: bonds (distance) C4'-P energy: -129.299 bonds (distance) P-C4' energy: -100.075 flat angles C4'-P-C4' energy: -134.619 flat angles P-C4'-P energy: -62.216 tors. eta vs tors. theta energy: -94.151 Dist. restrs. and SS energy: 4.027 (S_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: 388 Temperature: 1.300000 Total energy: -1421.043429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.043429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.823245 (E_RNA) where: Base-Base interactions energy: -899.020 where: short stacking energy: -367.366 Base-Backbone interact. energy: -3.056 local terms energy: -521.747833 where: bonds (distance) C4'-P energy: -119.407 bonds (distance) P-C4' energy: -126.337 flat angles C4'-P-C4' energy: -118.081 flat angles P-C4'-P energy: -73.692 tors. eta vs tors. theta energy: -84.231 Dist. restrs. and SS energy: 2.780 (S_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: 388 Temperature: 1.350000 Total energy: -1253.312329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.312329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.556851 (E_RNA) where: Base-Base interactions energy: -821.542 where: short stacking energy: -348.411 Base-Backbone interact. energy: 3.176 local terms energy: -450.190350 where: bonds (distance) C4'-P energy: -86.416 bonds (distance) P-C4' energy: -111.306 flat angles C4'-P-C4' energy: -101.449 flat angles P-C4'-P energy: -76.935 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 15.245 (S_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: 389 Temperature: 0.900000 Total energy: -2475.272242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.272242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.666262 (E_RNA) where: Base-Base interactions energy: -1733.245 where: short stacking energy: -708.875 Base-Backbone interact. energy: -7.157 local terms energy: -745.263969 where: bonds (distance) C4'-P energy: -144.123 bonds (distance) P-C4' energy: -128.352 flat angles C4'-P-C4' energy: -158.068 flat angles P-C4'-P energy: -102.956 tors. eta vs tors. theta energy: -211.765 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2376.895038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.895038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.827040 (E_RNA) where: Base-Base interactions energy: -1637.162 where: short stacking energy: -701.354 Base-Backbone interact. energy: -4.581 local terms energy: -740.084042 where: bonds (distance) C4'-P energy: -126.636 bonds (distance) P-C4' energy: -132.820 flat angles C4'-P-C4' energy: -152.059 flat angles P-C4'-P energy: -101.376 tors. eta vs tors. theta energy: -227.194 Dist. restrs. and SS energy: 4.932 (S_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: 389 Temperature: 1.000000 Total energy: -2218.311936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.311936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.963076 (E_RNA) where: Base-Base interactions energy: -1485.649 where: short stacking energy: -663.310 Base-Backbone interact. energy: -5.462 local terms energy: -731.852028 where: bonds (distance) C4'-P energy: -127.419 bonds (distance) P-C4' energy: -133.259 flat angles C4'-P-C4' energy: -156.479 flat angles P-C4'-P energy: -95.746 tors. eta vs tors. theta energy: -218.949 Dist. restrs. and SS energy: 4.651 (S_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: 389 Temperature: 1.050000 Total energy: -2126.854168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.854168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.921316 (E_RNA) where: Base-Base interactions energy: -1431.098 where: short stacking energy: -608.611 Base-Backbone interact. energy: -3.503 local terms energy: -696.320256 where: bonds (distance) C4'-P energy: -138.649 bonds (distance) P-C4' energy: -134.979 flat angles C4'-P-C4' energy: -140.109 flat angles P-C4'-P energy: -98.332 tors. eta vs tors. theta energy: -184.252 Dist. restrs. and SS energy: 4.067 (S_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: 389 Temperature: 1.100000 Total energy: -2014.978561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.978561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.829173 (E_RNA) where: Base-Base interactions energy: -1356.902 where: short stacking energy: -562.964 Base-Backbone interact. energy: -1.063 local terms energy: -658.863968 where: bonds (distance) C4'-P energy: -126.664 bonds (distance) P-C4' energy: -113.204 flat angles C4'-P-C4' energy: -147.660 flat angles P-C4'-P energy: -89.597 tors. eta vs tors. theta energy: -181.740 Dist. restrs. and SS energy: 1.851 (S_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: 389 Temperature: 1.150000 Total energy: -1750.155803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.155803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.935673 (E_RNA) where: Base-Base interactions energy: -1160.428 where: short stacking energy: -497.347 Base-Backbone interact. energy: -2.837 local terms energy: -596.669938 where: bonds (distance) C4'-P energy: -124.190 bonds (distance) P-C4' energy: -103.168 flat angles C4'-P-C4' energy: -138.775 flat angles P-C4'-P energy: -85.671 tors. eta vs tors. theta energy: -144.866 Dist. restrs. and SS energy: 9.780 (S_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: 389 Temperature: 1.200000 Total energy: -1624.865528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.865528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.474216 (E_RNA) where: Base-Base interactions energy: -1061.261 where: short stacking energy: -470.999 Base-Backbone interact. energy: -1.395 local terms energy: -565.818192 where: bonds (distance) C4'-P energy: -107.887 bonds (distance) P-C4' energy: -118.644 flat angles C4'-P-C4' energy: -124.539 flat angles P-C4'-P energy: -87.494 tors. eta vs tors. theta energy: -127.255 Dist. restrs. and SS energy: 3.609 (S_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: 389 Temperature: 1.250000 Total energy: -1522.985737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.985737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.936168 (E_RNA) where: Base-Base interactions energy: -986.884 where: short stacking energy: -423.807 Base-Backbone interact. energy: -5.641 local terms energy: -536.410761 where: bonds (distance) C4'-P energy: -117.406 bonds (distance) P-C4' energy: -112.393 flat angles C4'-P-C4' energy: -123.309 flat angles P-C4'-P energy: -73.452 tors. eta vs tors. theta energy: -109.851 Dist. restrs. and SS energy: 5.950 (S_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: 389 Temperature: 1.300000 Total energy: -1449.468810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.468810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.296001 (E_RNA) where: Base-Base interactions energy: -959.444 where: short stacking energy: -417.743 Base-Backbone interact. energy: -2.396 local terms energy: -495.455670 where: bonds (distance) C4'-P energy: -112.542 bonds (distance) P-C4' energy: -110.244 flat angles C4'-P-C4' energy: -123.849 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -101.580 Dist. restrs. and SS energy: 7.827 (S_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: 389 Temperature: 1.350000 Total energy: -1274.777170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.777170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.392979 (E_RNA) where: Base-Base interactions energy: -841.252 where: short stacking energy: -368.850 Base-Backbone interact. energy: 4.211 local terms energy: -454.351758 where: bonds (distance) C4'-P energy: -115.064 bonds (distance) P-C4' energy: -104.984 flat angles C4'-P-C4' energy: -96.864 flat angles P-C4'-P energy: -61.542 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: 16.616 (S_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: 390 Temperature: 0.900000 Total energy: -2481.000264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.000264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.767994 (E_RNA) where: Base-Base interactions energy: -1726.404 where: short stacking energy: -698.064 Base-Backbone interact. energy: -2.492 local terms energy: -762.871681 where: bonds (distance) C4'-P energy: -145.855 bonds (distance) P-C4' energy: -148.101 flat angles C4'-P-C4' energy: -156.627 flat angles P-C4'-P energy: -106.822 tors. eta vs tors. theta energy: -205.467 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2374.086332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.086332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.559371 (E_RNA) where: Base-Base interactions energy: -1602.055 where: short stacking energy: -690.947 Base-Backbone interact. energy: -7.267 local terms energy: -768.237183 where: bonds (distance) C4'-P energy: -134.359 bonds (distance) P-C4' energy: -145.749 flat angles C4'-P-C4' energy: -156.315 flat angles P-C4'-P energy: -105.102 tors. eta vs tors. theta energy: -226.713 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2192.588319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.588319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.261935 (E_RNA) where: Base-Base interactions energy: -1490.635 where: short stacking energy: -664.884 Base-Backbone interact. energy: 0.973 local terms energy: -706.600150 where: bonds (distance) C4'-P energy: -123.470 bonds (distance) P-C4' energy: -121.160 flat angles C4'-P-C4' energy: -156.647 flat angles P-C4'-P energy: -99.303 tors. eta vs tors. theta energy: -206.021 Dist. restrs. and SS energy: 3.674 (S_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: 390 Temperature: 1.050000 Total energy: -2084.197001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.197001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.868978 (E_RNA) where: Base-Base interactions energy: -1410.257 where: short stacking energy: -597.414 Base-Backbone interact. energy: -5.423 local terms energy: -672.188554 where: bonds (distance) C4'-P energy: -123.246 bonds (distance) P-C4' energy: -138.854 flat angles C4'-P-C4' energy: -144.412 flat angles P-C4'-P energy: -91.901 tors. eta vs tors. theta energy: -173.775 Dist. restrs. and SS energy: 3.672 (S_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: 390 Temperature: 1.100000 Total energy: -1987.312034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.312034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.779053 (E_RNA) where: Base-Base interactions energy: -1335.808 where: short stacking energy: -565.250 Base-Backbone interact. energy: 6.801 local terms energy: -659.771688 where: bonds (distance) C4'-P energy: -126.380 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -137.211 flat angles P-C4'-P energy: -90.675 tors. eta vs tors. theta energy: -177.241 Dist. restrs. and SS energy: 1.467 (S_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: -1747.168918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.168918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.962102 (E_RNA) where: Base-Base interactions energy: -1129.791 where: short stacking energy: -468.128 Base-Backbone interact. energy: -2.501 local terms energy: -622.670678 where: bonds (distance) C4'-P energy: -113.180 bonds (distance) P-C4' energy: -119.170 flat angles C4'-P-C4' energy: -148.093 flat angles P-C4'-P energy: -96.812 tors. eta vs tors. theta energy: -145.416 Dist. restrs. and SS energy: 7.793 (S_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: 390 Temperature: 1.200000 Total energy: -1611.953503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.953503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.895208 (E_RNA) where: Base-Base interactions energy: -1079.892 where: short stacking energy: -459.678 Base-Backbone interact. energy: -3.815 local terms energy: -534.188168 where: bonds (distance) C4'-P energy: -93.137 bonds (distance) P-C4' energy: -107.329 flat angles C4'-P-C4' energy: -132.198 flat angles P-C4'-P energy: -87.053 tors. eta vs tors. theta energy: -114.470 Dist. restrs. and SS energy: 5.942 (S_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: 390 Temperature: 1.250000 Total energy: -1523.812686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.812686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.597787 (E_RNA) where: Base-Base interactions energy: -1015.575 where: short stacking energy: -436.949 Base-Backbone interact. energy: -1.055 local terms energy: -512.967834 where: bonds (distance) C4'-P energy: -91.456 bonds (distance) P-C4' energy: -97.573 flat angles C4'-P-C4' energy: -132.214 flat angles P-C4'-P energy: -82.025 tors. eta vs tors. theta energy: -109.700 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1455.988146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.988146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.858588 (E_RNA) where: Base-Base interactions energy: -915.859 where: short stacking energy: -373.971 Base-Backbone interact. energy: -2.210 local terms energy: -539.789841 where: bonds (distance) C4'-P energy: -110.023 bonds (distance) P-C4' energy: -131.512 flat angles C4'-P-C4' energy: -110.747 flat angles P-C4'-P energy: -82.344 tors. eta vs tors. theta energy: -105.164 Dist. restrs. and SS energy: 1.870 (S_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: 390 Temperature: 1.350000 Total energy: -1298.624417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.624417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.708571 (E_RNA) where: Base-Base interactions energy: -866.562 where: short stacking energy: -342.448 Base-Backbone interact. energy: -4.098 local terms energy: -439.049316 where: bonds (distance) C4'-P energy: -98.075 bonds (distance) P-C4' energy: -107.556 flat angles C4'-P-C4' energy: -107.336 flat angles P-C4'-P energy: -66.192 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: 11.084 (S_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: 391 Temperature: 0.900000 Total energy: -2496.408007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.408007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.376681 (E_RNA) where: Base-Base interactions energy: -1750.556 where: short stacking energy: -698.512 Base-Backbone interact. energy: 5.020 local terms energy: -758.841335 where: bonds (distance) C4'-P energy: -136.600 bonds (distance) P-C4' energy: -130.583 flat angles C4'-P-C4' energy: -150.803 flat angles P-C4'-P energy: -124.875 tors. eta vs tors. theta energy: -215.980 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2432.073288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.073288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.852775 (E_RNA) where: Base-Base interactions energy: -1689.469 where: short stacking energy: -711.162 Base-Backbone interact. energy: -4.482 local terms energy: -741.902157 where: bonds (distance) C4'-P energy: -139.712 bonds (distance) P-C4' energy: -130.270 flat angles C4'-P-C4' energy: -151.884 flat angles P-C4'-P energy: -101.381 tors. eta vs tors. theta energy: -218.655 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2211.813105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.813105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.278714 (E_RNA) where: Base-Base interactions energy: -1486.301 where: short stacking energy: -648.550 Base-Backbone interact. energy: -7.697 local terms energy: -721.280322 where: bonds (distance) C4'-P energy: -135.208 bonds (distance) P-C4' energy: -130.804 flat angles C4'-P-C4' energy: -153.644 flat angles P-C4'-P energy: -95.161 tors. eta vs tors. theta energy: -206.463 Dist. restrs. and SS energy: 3.466 (S_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: 391 Temperature: 1.050000 Total energy: -2075.833060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.833060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.941539 (E_RNA) where: Base-Base interactions energy: -1423.795 where: short stacking energy: -618.180 Base-Backbone interact. energy: -0.736 local terms energy: -659.410047 where: bonds (distance) C4'-P energy: -102.537 bonds (distance) P-C4' energy: -135.845 flat angles C4'-P-C4' energy: -149.182 flat angles P-C4'-P energy: -86.054 tors. eta vs tors. theta energy: -185.792 Dist. restrs. and SS energy: 8.108 (S_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: 391 Temperature: 1.100000 Total energy: -2002.135140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.135140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.992043 (E_RNA) where: Base-Base interactions energy: -1361.831 where: short stacking energy: -563.941 Base-Backbone interact. energy: -1.564 local terms energy: -639.596677 where: bonds (distance) C4'-P energy: -109.445 bonds (distance) P-C4' energy: -119.931 flat angles C4'-P-C4' energy: -143.575 flat angles P-C4'-P energy: -95.544 tors. eta vs tors. theta energy: -171.102 Dist. restrs. and SS energy: 0.857 (S_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: 391 Temperature: 1.150000 Total energy: -1686.834883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.834883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.594981 (E_RNA) where: Base-Base interactions energy: -1111.010 where: short stacking energy: -459.019 Base-Backbone interact. energy: 2.671 local terms energy: -586.256181 where: bonds (distance) C4'-P energy: -132.764 bonds (distance) P-C4' energy: -130.200 flat angles C4'-P-C4' energy: -138.473 flat angles P-C4'-P energy: -75.101 tors. eta vs tors. theta energy: -109.717 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1695.436002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.436002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.628540 (E_RNA) where: Base-Base interactions energy: -1126.766 where: short stacking energy: -494.878 Base-Backbone interact. energy: -1.437 local terms energy: -575.425466 where: bonds (distance) C4'-P energy: -112.222 bonds (distance) P-C4' energy: -111.801 flat angles C4'-P-C4' energy: -128.897 flat angles P-C4'-P energy: -88.109 tors. eta vs tors. theta energy: -134.396 Dist. restrs. and SS energy: 8.193 (S_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: 391 Temperature: 1.250000 Total energy: -1530.154738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.154738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.952716 (E_RNA) where: Base-Base interactions energy: -1036.252 where: short stacking energy: -447.216 Base-Backbone interact. energy: -1.265 local terms energy: -497.435455 where: bonds (distance) C4'-P energy: -79.409 bonds (distance) P-C4' energy: -115.968 flat angles C4'-P-C4' energy: -123.254 flat angles P-C4'-P energy: -70.514 tors. eta vs tors. theta energy: -108.290 Dist. restrs. and SS energy: 4.798 (S_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: 391 Temperature: 1.300000 Total energy: -1394.940121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.940121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.422447 (E_RNA) where: Base-Base interactions energy: -906.920 where: short stacking energy: -395.310 Base-Backbone interact. energy: 2.243 local terms energy: -493.746187 where: bonds (distance) C4'-P energy: -110.043 bonds (distance) P-C4' energy: -114.426 flat angles C4'-P-C4' energy: -114.276 flat angles P-C4'-P energy: -57.928 tors. eta vs tors. theta energy: -97.073 Dist. restrs. and SS energy: 3.482 (S_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: 391 Temperature: 1.350000 Total energy: -1287.880049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.880049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.837841 (E_RNA) where: Base-Base interactions energy: -853.852 where: short stacking energy: -355.853 Base-Backbone interact. energy: 0.561 local terms energy: -447.547443 where: bonds (distance) C4'-P energy: -101.086 bonds (distance) P-C4' energy: -118.102 flat angles C4'-P-C4' energy: -111.077 flat angles P-C4'-P energy: -58.436 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 12.958 (S_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: -2500.048914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.048914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.488383 (E_RNA) where: Base-Base interactions energy: -1759.471 where: short stacking energy: -701.384 Base-Backbone interact. energy: 2.920 local terms energy: -752.937515 where: bonds (distance) C4'-P energy: -133.143 bonds (distance) P-C4' energy: -138.278 flat angles C4'-P-C4' energy: -155.658 flat angles P-C4'-P energy: -106.295 tors. eta vs tors. theta energy: -219.563 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2417.811819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.811819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.242602 (E_RNA) where: Base-Base interactions energy: -1670.795 where: short stacking energy: -697.189 Base-Backbone interact. energy: -6.778 local terms energy: -744.669227 where: bonds (distance) C4'-P energy: -125.709 bonds (distance) P-C4' energy: -136.472 flat angles C4'-P-C4' energy: -154.131 flat angles P-C4'-P energy: -98.197 tors. eta vs tors. theta energy: -230.159 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2208.023100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.023100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.630218 (E_RNA) where: Base-Base interactions energy: -1502.499 where: short stacking energy: -660.323 Base-Backbone interact. energy: -0.382 local terms energy: -708.749972 where: bonds (distance) C4'-P energy: -128.065 bonds (distance) P-C4' energy: -121.801 flat angles C4'-P-C4' energy: -151.286 flat angles P-C4'-P energy: -105.194 tors. eta vs tors. theta energy: -202.404 Dist. restrs. and SS energy: 3.607 (S_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: 392 Temperature: 1.050000 Total energy: -2070.297318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.297318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.508382 (E_RNA) where: Base-Base interactions energy: -1384.071 where: short stacking energy: -594.295 Base-Backbone interact. energy: -4.573 local terms energy: -689.864821 where: bonds (distance) C4'-P energy: -125.737 bonds (distance) P-C4' energy: -119.110 flat angles C4'-P-C4' energy: -156.127 flat angles P-C4'-P energy: -107.819 tors. eta vs tors. theta energy: -181.071 Dist. restrs. and SS energy: 8.211 (S_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: 392 Temperature: 1.100000 Total energy: -1981.350949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.350949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.056194 (E_RNA) where: Base-Base interactions energy: -1330.687 where: short stacking energy: -566.711 Base-Backbone interact. energy: 0.184 local terms energy: -652.553851 where: bonds (distance) C4'-P energy: -128.690 bonds (distance) P-C4' energy: -129.670 flat angles C4'-P-C4' energy: -133.076 flat angles P-C4'-P energy: -94.307 tors. eta vs tors. theta energy: -166.811 Dist. restrs. and SS energy: 1.705 (S_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: 392 Temperature: 1.150000 Total energy: -1736.434300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.434300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.162115 (E_RNA) where: Base-Base interactions energy: -1161.348 where: short stacking energy: -510.887 Base-Backbone interact. energy: -2.135 local terms energy: -577.679477 where: bonds (distance) C4'-P energy: -102.240 bonds (distance) P-C4' energy: -125.069 flat angles C4'-P-C4' energy: -139.959 flat angles P-C4'-P energy: -81.186 tors. eta vs tors. theta energy: -129.225 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1666.775298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.775298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.506281 (E_RNA) where: Base-Base interactions energy: -1115.384 where: short stacking energy: -491.683 Base-Backbone interact. energy: -1.066 local terms energy: -565.056603 where: bonds (distance) C4'-P energy: -111.088 bonds (distance) P-C4' energy: -117.287 flat angles C4'-P-C4' energy: -130.594 flat angles P-C4'-P energy: -69.626 tors. eta vs tors. theta energy: -136.461 Dist. restrs. and SS energy: 14.731 (S_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: -1515.336151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.336151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.752888 (E_RNA) where: Base-Base interactions energy: -1014.291 where: short stacking energy: -419.232 Base-Backbone interact. energy: -2.284 local terms energy: -508.177688 where: bonds (distance) C4'-P energy: -120.994 bonds (distance) P-C4' energy: -104.809 flat angles C4'-P-C4' energy: -113.813 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -104.637 Dist. restrs. and SS energy: 9.417 (S_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: 392 Temperature: 1.300000 Total energy: -1369.056548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.056548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.081569 (E_RNA) where: Base-Base interactions energy: -891.718 where: short stacking energy: -371.361 Base-Backbone interact. energy: 0.983 local terms energy: -489.346754 where: bonds (distance) C4'-P energy: -112.243 bonds (distance) P-C4' energy: -104.020 flat angles C4'-P-C4' energy: -104.436 flat angles P-C4'-P energy: -74.444 tors. eta vs tors. theta energy: -94.204 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1274.792770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.792770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.427258 (E_RNA) where: Base-Base interactions energy: -839.899 where: short stacking energy: -336.078 Base-Backbone interact. energy: -2.861 local terms energy: -436.667066 where: bonds (distance) C4'-P energy: -96.056 bonds (distance) P-C4' energy: -106.024 flat angles C4'-P-C4' energy: -103.476 flat angles P-C4'-P energy: -59.382 tors. eta vs tors. theta energy: -71.729 Dist. restrs. and SS energy: 4.634 (S_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: -2488.658388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.658388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.778756 (E_RNA) where: Base-Base interactions energy: -1749.465 where: short stacking energy: -682.783 Base-Backbone interact. energy: -2.451 local terms energy: -744.863207 where: bonds (distance) C4'-P energy: -119.850 bonds (distance) P-C4' energy: -143.181 flat angles C4'-P-C4' energy: -159.851 flat angles P-C4'-P energy: -101.686 tors. eta vs tors. theta energy: -220.295 Dist. restrs. and SS energy: 8.120 (S_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: 393 Temperature: 0.950000 Total energy: -2405.541380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.541380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.244414 (E_RNA) where: Base-Base interactions energy: -1640.140 where: short stacking energy: -688.170 Base-Backbone interact. energy: 2.947 local terms energy: -773.050931 where: bonds (distance) C4'-P energy: -133.547 bonds (distance) P-C4' energy: -146.474 flat angles C4'-P-C4' energy: -162.615 flat angles P-C4'-P energy: -119.650 tors. eta vs tors. theta energy: -210.766 Dist. restrs. and SS energy: 4.703 (S_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: 393 Temperature: 1.000000 Total energy: -2204.906871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.906871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.791446 (E_RNA) where: Base-Base interactions energy: -1504.850 where: short stacking energy: -689.091 Base-Backbone interact. energy: -1.507 local terms energy: -703.434398 where: bonds (distance) C4'-P energy: -114.099 bonds (distance) P-C4' energy: -123.086 flat angles C4'-P-C4' energy: -160.677 flat angles P-C4'-P energy: -95.075 tors. eta vs tors. theta energy: -210.498 Dist. restrs. and SS energy: 4.885 (S_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: 393 Temperature: 1.050000 Total energy: -2088.798232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.798232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.564238 (E_RNA) where: Base-Base interactions energy: -1439.861 where: short stacking energy: -619.576 Base-Backbone interact. energy: -1.006 local terms energy: -652.696925 where: bonds (distance) C4'-P energy: -113.731 bonds (distance) P-C4' energy: -140.392 flat angles C4'-P-C4' energy: -137.107 flat angles P-C4'-P energy: -89.761 tors. eta vs tors. theta energy: -171.706 Dist. restrs. and SS energy: 4.766 (S_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: 393 Temperature: 1.100000 Total energy: -1967.356350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.356350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.670651 (E_RNA) where: Base-Base interactions energy: -1329.306 where: short stacking energy: -567.587 Base-Backbone interact. energy: 4.516 local terms energy: -645.880624 where: bonds (distance) C4'-P energy: -120.708 bonds (distance) P-C4' energy: -132.256 flat angles C4'-P-C4' energy: -147.897 flat angles P-C4'-P energy: -80.277 tors. eta vs tors. theta energy: -164.743 Dist. restrs. and SS energy: 3.314 (S_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: 393 Temperature: 1.150000 Total energy: -1783.355117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.355117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.836965 (E_RNA) where: Base-Base interactions energy: -1166.219 where: short stacking energy: -515.458 Base-Backbone interact. energy: 0.833 local terms energy: -623.451291 where: bonds (distance) C4'-P energy: -114.541 bonds (distance) P-C4' energy: -122.421 flat angles C4'-P-C4' energy: -137.941 flat angles P-C4'-P energy: -101.040 tors. eta vs tors. theta energy: -147.509 Dist. restrs. and SS energy: 5.482 (S_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: 393 Temperature: 1.200000 Total energy: -1620.384638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.384638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.032757 (E_RNA) where: Base-Base interactions energy: -1053.036 where: short stacking energy: -454.627 Base-Backbone interact. energy: 1.181 local terms energy: -578.178079 where: bonds (distance) C4'-P energy: -109.679 bonds (distance) P-C4' energy: -124.235 flat angles C4'-P-C4' energy: -129.803 flat angles P-C4'-P energy: -82.739 tors. eta vs tors. theta energy: -131.723 Dist. restrs. and SS energy: 9.648 (S_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: -1504.892445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.892445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.465963 (E_RNA) where: Base-Base interactions energy: -980.292 where: short stacking energy: -417.903 Base-Backbone interact. energy: -3.675 local terms energy: -530.498182 where: bonds (distance) C4'-P energy: -130.870 bonds (distance) P-C4' energy: -110.998 flat angles C4'-P-C4' energy: -109.524 flat angles P-C4'-P energy: -72.632 tors. eta vs tors. theta energy: -106.473 Dist. restrs. and SS energy: 9.574 (S_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: 393 Temperature: 1.300000 Total energy: -1346.600754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.600754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.170860 (E_RNA) where: Base-Base interactions energy: -905.595 where: short stacking energy: -371.481 Base-Backbone interact. energy: -1.142 local terms energy: -453.434554 where: bonds (distance) C4'-P energy: -123.999 bonds (distance) P-C4' energy: -114.921 flat angles C4'-P-C4' energy: -83.436 flat angles P-C4'-P energy: -64.917 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 13.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1331.188763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.188763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.934728 (E_RNA) where: Base-Base interactions energy: -873.282 where: short stacking energy: -366.156 Base-Backbone interact. energy: 0.095 local terms energy: -463.747592 where: bonds (distance) C4'-P energy: -100.010 bonds (distance) P-C4' energy: -121.460 flat angles C4'-P-C4' energy: -100.938 flat angles P-C4'-P energy: -62.363 tors. eta vs tors. theta energy: -78.977 Dist. restrs. and SS energy: 5.746 (S_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: 394 Temperature: 0.900000 Total energy: -2483.991222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.991222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.139741 (E_RNA) where: Base-Base interactions energy: -1736.786 where: short stacking energy: -707.188 Base-Backbone interact. energy: -3.099 local terms energy: -752.254097 where: bonds (distance) C4'-P energy: -145.008 bonds (distance) P-C4' energy: -126.936 flat angles C4'-P-C4' energy: -164.814 flat angles P-C4'-P energy: -104.257 tors. eta vs tors. theta energy: -211.238 Dist. restrs. and SS energy: 8.149 (S_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: 394 Temperature: 0.950000 Total energy: -2382.425634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.425634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.686710 (E_RNA) where: Base-Base interactions energy: -1626.027 where: short stacking energy: -706.462 Base-Backbone interact. energy: -7.924 local terms energy: -752.735652 where: bonds (distance) C4'-P energy: -147.615 bonds (distance) P-C4' energy: -119.786 flat angles C4'-P-C4' energy: -160.613 flat angles P-C4'-P energy: -100.535 tors. eta vs tors. theta energy: -224.186 Dist. restrs. and SS energy: 4.261 (S_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: 394 Temperature: 1.000000 Total energy: -2196.466469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.466469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.109748 (E_RNA) where: Base-Base interactions energy: -1471.040 where: short stacking energy: -658.726 Base-Backbone interact. energy: -3.570 local terms energy: -727.499734 where: bonds (distance) C4'-P energy: -138.863 bonds (distance) P-C4' energy: -127.892 flat angles C4'-P-C4' energy: -156.710 flat angles P-C4'-P energy: -100.351 tors. eta vs tors. theta energy: -203.683 Dist. restrs. and SS energy: 5.643 (S_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: 394 Temperature: 1.050000 Total energy: -2119.577440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.577440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.967850 (E_RNA) where: Base-Base interactions energy: -1417.553 where: short stacking energy: -631.273 Base-Backbone interact. energy: -0.521 local terms energy: -708.893640 where: bonds (distance) C4'-P energy: -120.864 bonds (distance) P-C4' energy: -132.996 flat angles C4'-P-C4' energy: -152.197 flat angles P-C4'-P energy: -103.950 tors. eta vs tors. theta energy: -198.886 Dist. restrs. and SS energy: 7.390 (S_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: 394 Temperature: 1.100000 Total energy: -1915.316777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.316777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.474782 (E_RNA) where: Base-Base interactions energy: -1303.812 where: short stacking energy: -510.183 Base-Backbone interact. energy: 4.386 local terms energy: -618.048632 where: bonds (distance) C4'-P energy: -142.522 bonds (distance) P-C4' energy: -110.614 flat angles C4'-P-C4' energy: -137.181 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -151.984 Dist. restrs. and SS energy: 2.158 (S_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: 394 Temperature: 1.150000 Total energy: -1797.814029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.814029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.259752 (E_RNA) where: Base-Base interactions energy: -1208.704 where: short stacking energy: -521.542 Base-Backbone interact. energy: 9.890 local terms energy: -604.445986 where: bonds (distance) C4'-P energy: -100.475 bonds (distance) P-C4' energy: -115.608 flat angles C4'-P-C4' energy: -143.475 flat angles P-C4'-P energy: -91.299 tors. eta vs tors. theta energy: -153.589 Dist. restrs. and SS energy: 5.446 (S_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: 394 Temperature: 1.200000 Total energy: -1607.414581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.414581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.536409 (E_RNA) where: Base-Base interactions energy: -1081.260 where: short stacking energy: -460.587 Base-Backbone interact. energy: -3.613 local terms energy: -530.663151 where: bonds (distance) C4'-P energy: -105.115 bonds (distance) P-C4' energy: -102.068 flat angles C4'-P-C4' energy: -128.180 flat angles P-C4'-P energy: -81.689 tors. eta vs tors. theta energy: -113.610 Dist. restrs. and SS energy: 8.122 (S_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: -1442.530905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.530905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.537705 (E_RNA) where: Base-Base interactions energy: -907.155 where: short stacking energy: -422.271 Base-Backbone interact. energy: -2.952 local terms energy: -544.430075 where: bonds (distance) C4'-P energy: -103.591 bonds (distance) P-C4' energy: -126.190 flat angles C4'-P-C4' energy: -135.907 flat angles P-C4'-P energy: -73.791 tors. eta vs tors. theta energy: -104.951 Dist. restrs. and SS energy: 12.007 (S_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: 394 Temperature: 1.300000 Total energy: -1313.760136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.760136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.109004 (E_RNA) where: Base-Base interactions energy: -818.940 where: short stacking energy: -360.607 Base-Backbone interact. energy: -2.849 local terms energy: -500.319685 where: bonds (distance) C4'-P energy: -114.229 bonds (distance) P-C4' energy: -134.238 flat angles C4'-P-C4' energy: -101.536 flat angles P-C4'-P energy: -69.774 tors. eta vs tors. theta energy: -80.543 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1303.214398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.214398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.178648 (E_RNA) where: Base-Base interactions energy: -847.494 where: short stacking energy: -349.480 Base-Backbone interact. energy: -0.162 local terms energy: -469.522795 where: bonds (distance) C4'-P energy: -104.682 bonds (distance) P-C4' energy: -109.897 flat angles C4'-P-C4' energy: -111.743 flat angles P-C4'-P energy: -71.807 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 13.964 (S_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: 395 Temperature: 0.900000 Total energy: -2489.998561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.998561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.658873 (E_RNA) where: Base-Base interactions energy: -1729.960 where: short stacking energy: -702.378 Base-Backbone interact. energy: -4.527 local terms energy: -762.172326 where: bonds (distance) C4'-P energy: -135.193 bonds (distance) P-C4' energy: -141.287 flat angles C4'-P-C4' energy: -152.085 flat angles P-C4'-P energy: -105.244 tors. eta vs tors. theta energy: -228.363 Dist. restrs. and SS energy: 6.660 (S_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: 395 Temperature: 0.950000 Total energy: -2391.651646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.651646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.735480 (E_RNA) where: Base-Base interactions energy: -1625.684 where: short stacking energy: -701.446 Base-Backbone interact. energy: -8.833 local terms energy: -762.218769 where: bonds (distance) C4'-P energy: -127.736 bonds (distance) P-C4' energy: -151.076 flat angles C4'-P-C4' energy: -159.350 flat angles P-C4'-P energy: -99.791 tors. eta vs tors. theta energy: -224.265 Dist. restrs. and SS energy: 5.084 (S_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: 395 Temperature: 1.000000 Total energy: -2203.335179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.335179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.922300 (E_RNA) where: Base-Base interactions energy: -1483.536 where: short stacking energy: -687.401 Base-Backbone interact. energy: -5.882 local terms energy: -717.503654 where: bonds (distance) C4'-P energy: -138.751 bonds (distance) P-C4' energy: -134.353 flat angles C4'-P-C4' energy: -150.940 flat angles P-C4'-P energy: -88.570 tors. eta vs tors. theta energy: -204.889 Dist. restrs. and SS energy: 3.587 (S_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: 395 Temperature: 1.050000 Total energy: -2093.909421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.909421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.446959 (E_RNA) where: Base-Base interactions energy: -1427.471 where: short stacking energy: -581.288 Base-Backbone interact. energy: 0.093 local terms energy: -673.068709 where: bonds (distance) C4'-P energy: -144.655 bonds (distance) P-C4' energy: -129.449 flat angles C4'-P-C4' energy: -145.836 flat angles P-C4'-P energy: -83.141 tors. eta vs tors. theta energy: -169.987 Dist. restrs. and SS energy: 6.538 (S_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: 395 Temperature: 1.100000 Total energy: -1998.690704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.690704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.335205 (E_RNA) where: Base-Base interactions energy: -1368.823 where: short stacking energy: -565.218 Base-Backbone interact. energy: -2.925 local terms energy: -628.587040 where: bonds (distance) C4'-P energy: -117.507 bonds (distance) P-C4' energy: -131.796 flat angles C4'-P-C4' energy: -139.415 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -159.874 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1805.817758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.817758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.206376 (E_RNA) where: Base-Base interactions energy: -1179.587 where: short stacking energy: -525.790 Base-Backbone interact. energy: 6.431 local terms energy: -644.051256 where: bonds (distance) C4'-P energy: -129.768 bonds (distance) P-C4' energy: -137.409 flat angles C4'-P-C4' energy: -132.166 flat angles P-C4'-P energy: -92.252 tors. eta vs tors. theta energy: -152.456 Dist. restrs. and SS energy: 11.389 (S_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: 395 Temperature: 1.200000 Total energy: -1594.637467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.637467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.919852 (E_RNA) where: Base-Base interactions energy: -1049.074 where: short stacking energy: -461.929 Base-Backbone interact. energy: -0.241 local terms energy: -552.604537 where: bonds (distance) C4'-P energy: -112.378 bonds (distance) P-C4' energy: -104.811 flat angles C4'-P-C4' energy: -117.300 flat angles P-C4'-P energy: -87.228 tors. eta vs tors. theta energy: -130.886 Dist. restrs. and SS energy: 7.282 (S_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: -1450.802889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.802889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.670179 (E_RNA) where: Base-Base interactions energy: -907.929 where: short stacking energy: -395.873 Base-Backbone interact. energy: -3.413 local terms energy: -550.328370 where: bonds (distance) C4'-P energy: -119.101 bonds (distance) P-C4' energy: -123.006 flat angles C4'-P-C4' energy: -109.470 flat angles P-C4'-P energy: -89.046 tors. eta vs tors. theta energy: -109.704 Dist. restrs. and SS energy: 10.867 (S_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: 395 Temperature: 1.300000 Total energy: -1358.393624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.393624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.359346 (E_RNA) where: Base-Base interactions energy: -869.978 where: short stacking energy: -359.952 Base-Backbone interact. energy: -3.786 local terms energy: -494.595497 where: bonds (distance) C4'-P energy: -114.254 bonds (distance) P-C4' energy: -115.931 flat angles C4'-P-C4' energy: -111.322 flat angles P-C4'-P energy: -76.742 tors. eta vs tors. theta energy: -76.348 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1328.976092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.976092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.118950 (E_RNA) where: Base-Base interactions energy: -854.758 where: short stacking energy: -381.439 Base-Backbone interact. energy: -0.959 local terms energy: -477.402498 where: bonds (distance) C4'-P energy: -108.627 bonds (distance) P-C4' energy: -124.794 flat angles C4'-P-C4' energy: -110.698 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: 4.143 (S_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: 396 Temperature: 0.900000 Total energy: -2466.743252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.743252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.533898 (E_RNA) where: Base-Base interactions energy: -1691.012 where: short stacking energy: -708.328 Base-Backbone interact. energy: -1.688 local terms energy: -777.833077 where: bonds (distance) C4'-P energy: -145.373 bonds (distance) P-C4' energy: -144.906 flat angles C4'-P-C4' energy: -156.821 flat angles P-C4'-P energy: -103.590 tors. eta vs tors. theta energy: -227.144 Dist. restrs. and SS energy: 3.791 (S_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: -2436.254187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.254187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.652048 (E_RNA) where: Base-Base interactions energy: -1692.753 where: short stacking energy: -695.190 Base-Backbone interact. energy: -2.999 local terms energy: -747.899347 where: bonds (distance) C4'-P energy: -129.420 bonds (distance) P-C4' energy: -136.610 flat angles C4'-P-C4' energy: -150.709 flat angles P-C4'-P energy: -108.463 tors. eta vs tors. theta energy: -222.697 Dist. restrs. and SS energy: 7.398 (S_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: 396 Temperature: 1.000000 Total energy: -2205.820138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.820138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.516820 (E_RNA) where: Base-Base interactions energy: -1494.427 where: short stacking energy: -679.565 Base-Backbone interact. energy: -2.463 local terms energy: -711.626224 where: bonds (distance) C4'-P energy: -115.423 bonds (distance) P-C4' energy: -130.636 flat angles C4'-P-C4' energy: -152.788 flat angles P-C4'-P energy: -104.554 tors. eta vs tors. theta energy: -208.225 Dist. restrs. and SS energy: 2.697 (S_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: 396 Temperature: 1.050000 Total energy: -2129.368201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.368201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.339619 (E_RNA) where: Base-Base interactions energy: -1470.064 where: short stacking energy: -635.196 Base-Backbone interact. energy: -1.292 local terms energy: -667.984469 where: bonds (distance) C4'-P energy: -117.337 bonds (distance) P-C4' energy: -108.614 flat angles C4'-P-C4' energy: -148.803 flat angles P-C4'-P energy: -92.375 tors. eta vs tors. theta energy: -200.856 Dist. restrs. and SS energy: 9.971 (S_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: 396 Temperature: 1.100000 Total energy: -1983.935951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.935951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.558044 (E_RNA) where: Base-Base interactions energy: -1366.788 where: short stacking energy: -558.102 Base-Backbone interact. energy: -2.791 local terms energy: -615.979595 where: bonds (distance) C4'-P energy: -102.887 bonds (distance) P-C4' energy: -139.367 flat angles C4'-P-C4' energy: -130.033 flat angles P-C4'-P energy: -81.608 tors. eta vs tors. theta energy: -162.085 Dist. restrs. and SS energy: 1.622 (S_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: -1783.518111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.518111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.204352 (E_RNA) where: Base-Base interactions energy: -1158.529 where: short stacking energy: -506.687 Base-Backbone interact. energy: -4.257 local terms energy: -629.418238 where: bonds (distance) C4'-P energy: -109.699 bonds (distance) P-C4' energy: -130.995 flat angles C4'-P-C4' energy: -139.231 flat angles P-C4'-P energy: -90.639 tors. eta vs tors. theta energy: -158.855 Dist. restrs. and SS energy: 8.686 (S_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: 396 Temperature: 1.200000 Total energy: -1592.780691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.780691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.658541 (E_RNA) where: Base-Base interactions energy: -1032.628 where: short stacking energy: -462.495 Base-Backbone interact. energy: 4.348 local terms energy: -581.379054 where: bonds (distance) C4'-P energy: -128.779 bonds (distance) P-C4' energy: -114.641 flat angles C4'-P-C4' energy: -127.785 flat angles P-C4'-P energy: -98.969 tors. eta vs tors. theta energy: -111.204 Dist. restrs. and SS energy: 16.878 (S_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: 396 Temperature: 1.250000 Total energy: -1462.835744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.835744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.632919 (E_RNA) where: Base-Base interactions energy: -958.152 where: short stacking energy: -426.569 Base-Backbone interact. energy: 0.667 local terms energy: -516.148114 where: bonds (distance) C4'-P energy: -109.518 bonds (distance) P-C4' energy: -102.723 flat angles C4'-P-C4' energy: -124.195 flat angles P-C4'-P energy: -73.879 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: 10.797 (S_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: 396 Temperature: 1.300000 Total energy: -1345.743748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.743748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.312910 (E_RNA) where: Base-Base interactions energy: -856.561 where: short stacking energy: -397.311 Base-Backbone interact. energy: -0.697 local terms energy: -500.055305 where: bonds (distance) C4'-P energy: -89.780 bonds (distance) P-C4' energy: -117.287 flat angles C4'-P-C4' energy: -111.402 flat angles P-C4'-P energy: -79.817 tors. eta vs tors. theta energy: -101.769 Dist. restrs. and SS energy: 11.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1341.748348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.748348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.122865 (E_RNA) where: Base-Base interactions energy: -875.972 where: short stacking energy: -378.104 Base-Backbone interact. energy: 11.743 local terms energy: -484.893296 where: bonds (distance) C4'-P energy: -117.401 bonds (distance) P-C4' energy: -100.005 flat angles C4'-P-C4' energy: -120.160 flat angles P-C4'-P energy: -68.305 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: 7.375 (S_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: 397 Temperature: 0.900000 Total energy: -2454.811846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.811846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.677538 (E_RNA) where: Base-Base interactions energy: -1658.864 where: short stacking energy: -721.655 Base-Backbone interact. energy: -3.792 local terms energy: -797.021682 where: bonds (distance) C4'-P energy: -146.307 bonds (distance) P-C4' energy: -142.099 flat angles C4'-P-C4' energy: -164.396 flat angles P-C4'-P energy: -112.549 tors. eta vs tors. theta energy: -231.671 Dist. restrs. and SS energy: 4.866 (S_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: -2434.981308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.981308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.059356 (E_RNA) where: Base-Base interactions energy: -1683.352 where: short stacking energy: -693.776 Base-Backbone interact. energy: -4.017 local terms energy: -755.690246 where: bonds (distance) C4'-P energy: -126.684 bonds (distance) P-C4' energy: -158.198 flat angles C4'-P-C4' energy: -149.905 flat angles P-C4'-P energy: -95.226 tors. eta vs tors. theta energy: -225.677 Dist. restrs. and SS energy: 8.078 (S_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: 397 Temperature: 1.000000 Total energy: -2155.649084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.649084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.415308 (E_RNA) where: Base-Base interactions energy: -1441.917 where: short stacking energy: -635.395 Base-Backbone interact. energy: -0.089 local terms energy: -718.408823 where: bonds (distance) C4'-P energy: -146.832 bonds (distance) P-C4' energy: -117.875 flat angles C4'-P-C4' energy: -152.303 flat angles P-C4'-P energy: -101.684 tors. eta vs tors. theta energy: -199.715 Dist. restrs. and SS energy: 4.766 (S_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: 397 Temperature: 1.050000 Total energy: -2099.159842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.159842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.452341 (E_RNA) where: Base-Base interactions energy: -1450.407 where: short stacking energy: -628.517 Base-Backbone interact. energy: -2.470 local terms energy: -653.575473 where: bonds (distance) C4'-P energy: -125.765 bonds (distance) P-C4' energy: -120.502 flat angles C4'-P-C4' energy: -126.453 flat angles P-C4'-P energy: -93.797 tors. eta vs tors. theta energy: -187.059 Dist. restrs. and SS energy: 7.292 (S_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: 397 Temperature: 1.100000 Total energy: -2001.264127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.264127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.300309 (E_RNA) where: Base-Base interactions energy: -1360.863 where: short stacking energy: -567.969 Base-Backbone interact. energy: 0.083 local terms energy: -642.520219 where: bonds (distance) C4'-P energy: -133.333 bonds (distance) P-C4' energy: -119.901 flat angles C4'-P-C4' energy: -135.914 flat angles P-C4'-P energy: -92.130 tors. eta vs tors. theta energy: -161.243 Dist. restrs. and SS energy: 2.036 (S_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: -1786.826393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.826393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.670021 (E_RNA) where: Base-Base interactions energy: -1176.221 where: short stacking energy: -518.154 Base-Backbone interact. energy: -1.150 local terms energy: -615.299227 where: bonds (distance) C4'-P energy: -93.970 bonds (distance) P-C4' energy: -139.453 flat angles C4'-P-C4' energy: -144.442 flat angles P-C4'-P energy: -85.122 tors. eta vs tors. theta energy: -152.312 Dist. restrs. and SS energy: 5.844 (S_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: 397 Temperature: 1.200000 Total energy: -1567.517311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.517311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.008510 (E_RNA) where: Base-Base interactions energy: -1053.258 where: short stacking energy: -454.734 Base-Backbone interact. energy: 1.275 local terms energy: -527.026276 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -115.513 flat angles C4'-P-C4' energy: -132.306 flat angles P-C4'-P energy: -73.192 tors. eta vs tors. theta energy: -104.715 Dist. restrs. and SS energy: 11.491 (S_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: 397 Temperature: 1.250000 Total energy: -1456.972297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.972297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.586521 (E_RNA) where: Base-Base interactions energy: -940.119 where: short stacking energy: -414.732 Base-Backbone interact. energy: 2.200 local terms energy: -529.667714 where: bonds (distance) C4'-P energy: -114.820 bonds (distance) P-C4' energy: -127.566 flat angles C4'-P-C4' energy: -120.920 flat angles P-C4'-P energy: -74.789 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: 10.614 (S_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: 397 Temperature: 1.300000 Total energy: -1325.480068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.480068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.021240 (E_RNA) where: Base-Base interactions energy: -862.574 where: short stacking energy: -364.318 Base-Backbone interact. energy: -2.083 local terms energy: -472.364163 where: bonds (distance) C4'-P energy: -100.944 bonds (distance) P-C4' energy: -113.690 flat angles C4'-P-C4' energy: -118.209 flat angles P-C4'-P energy: -71.002 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1324.738616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.738616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.326070 (E_RNA) where: Base-Base interactions energy: -865.751 where: short stacking energy: -350.526 Base-Backbone interact. energy: 5.721 local terms energy: -471.296029 where: bonds (distance) C4'-P energy: -120.147 bonds (distance) P-C4' energy: -109.996 flat angles C4'-P-C4' energy: -111.467 flat angles P-C4'-P energy: -57.560 tors. eta vs tors. theta energy: -72.126 Dist. restrs. and SS energy: 6.587 (S_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: 398 Temperature: 0.900000 Total energy: -2453.516884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.516884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.308870 (E_RNA) where: Base-Base interactions energy: -1679.457 where: short stacking energy: -753.959 Base-Backbone interact. energy: -7.165 local terms energy: -770.687115 where: bonds (distance) C4'-P energy: -142.669 bonds (distance) P-C4' energy: -136.294 flat angles C4'-P-C4' energy: -145.656 flat angles P-C4'-P energy: -115.018 tors. eta vs tors. theta energy: -231.051 Dist. restrs. and SS energy: 3.792 (S_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: 398 Temperature: 0.950000 Total energy: -2382.219730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.219730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.989182 (E_RNA) where: Base-Base interactions energy: -1677.195 where: short stacking energy: -676.608 Base-Backbone interact. energy: -0.318 local terms energy: -712.476735 where: bonds (distance) C4'-P energy: -113.621 bonds (distance) P-C4' energy: -142.449 flat angles C4'-P-C4' energy: -154.107 flat angles P-C4'-P energy: -94.091 tors. eta vs tors. theta energy: -208.208 Dist. restrs. and SS energy: 7.769 (S_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: 398 Temperature: 1.000000 Total energy: -2183.749748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.749748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.693804 (E_RNA) where: Base-Base interactions energy: -1501.802 where: short stacking energy: -625.572 Base-Backbone interact. energy: -4.416 local terms energy: -686.475843 where: bonds (distance) C4'-P energy: -133.423 bonds (distance) P-C4' energy: -122.895 flat angles C4'-P-C4' energy: -148.515 flat angles P-C4'-P energy: -93.690 tors. eta vs tors. theta energy: -187.952 Dist. restrs. and SS energy: 8.944 (S_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: 398 Temperature: 1.050000 Total energy: -2122.140565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.140565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.011941 (E_RNA) where: Base-Base interactions energy: -1443.837 where: short stacking energy: -641.529 Base-Backbone interact. energy: -3.587 local terms energy: -679.588222 where: bonds (distance) C4'-P energy: -130.493 bonds (distance) P-C4' energy: -130.127 flat angles C4'-P-C4' energy: -140.321 flat angles P-C4'-P energy: -82.467 tors. eta vs tors. theta energy: -196.179 Dist. restrs. and SS energy: 4.871 (S_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: 398 Temperature: 1.100000 Total energy: -2059.234324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.234324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.288666 (E_RNA) where: Base-Base interactions energy: -1409.502 where: short stacking energy: -571.897 Base-Backbone interact. energy: -1.057 local terms energy: -651.729304 where: bonds (distance) C4'-P energy: -121.261 bonds (distance) P-C4' energy: -136.228 flat angles C4'-P-C4' energy: -131.407 flat angles P-C4'-P energy: -90.324 tors. eta vs tors. theta energy: -172.510 Dist. restrs. and SS energy: 3.054 (S_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: 398 Temperature: 1.150000 Total energy: -1779.672932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.672932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.830528 (E_RNA) where: Base-Base interactions energy: -1156.836 where: short stacking energy: -530.547 Base-Backbone interact. energy: -2.809 local terms energy: -628.185471 where: bonds (distance) C4'-P energy: -103.038 bonds (distance) P-C4' energy: -126.823 flat angles C4'-P-C4' energy: -138.860 flat angles P-C4'-P energy: -100.950 tors. eta vs tors. theta energy: -158.514 Dist. restrs. and SS energy: 8.158 (S_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: 398 Temperature: 1.200000 Total energy: -1531.505212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.505212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.785972 (E_RNA) where: Base-Base interactions energy: -1021.723 where: short stacking energy: -414.766 Base-Backbone interact. energy: -1.269 local terms energy: -516.793162 where: bonds (distance) C4'-P energy: -128.404 bonds (distance) P-C4' energy: -92.796 flat angles C4'-P-C4' energy: -122.363 flat angles P-C4'-P energy: -68.390 tors. eta vs tors. theta energy: -104.840 Dist. restrs. and SS energy: 8.281 (S_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: 398 Temperature: 1.250000 Total energy: -1472.557030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.557030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.717722 (E_RNA) where: Base-Base interactions energy: -993.230 where: short stacking energy: -439.988 Base-Backbone interact. energy: 3.588 local terms energy: -489.075360 where: bonds (distance) C4'-P energy: -116.224 bonds (distance) P-C4' energy: -115.539 flat angles C4'-P-C4' energy: -102.779 flat angles P-C4'-P energy: -63.737 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: 6.161 (S_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: 398 Temperature: 1.300000 Total energy: -1354.407967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.407967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.680293 (E_RNA) where: Base-Base interactions energy: -876.026 where: short stacking energy: -389.499 Base-Backbone interact. energy: -1.814 local terms energy: -485.840026 where: bonds (distance) C4'-P energy: -103.859 bonds (distance) P-C4' energy: -117.147 flat angles C4'-P-C4' energy: -105.835 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -103.550 Dist. restrs. and SS energy: 9.272 (S_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: 398 Temperature: 1.350000 Total energy: -1279.255774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.255774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.486593 (E_RNA) where: Base-Base interactions energy: -842.647 where: short stacking energy: -365.417 Base-Backbone interact. energy: -1.342 local terms energy: -460.497434 where: bonds (distance) C4'-P energy: -87.943 bonds (distance) P-C4' energy: -96.620 flat angles C4'-P-C4' energy: -125.575 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: 25.231 (S_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: 399 Temperature: 0.900000 Total energy: -2462.561235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.561235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.933493 (E_RNA) where: Base-Base interactions energy: -1670.685 where: short stacking energy: -708.384 Base-Backbone interact. energy: -4.710 local terms energy: -790.538851 where: bonds (distance) C4'-P energy: -137.707 bonds (distance) P-C4' energy: -133.009 flat angles C4'-P-C4' energy: -167.735 flat angles P-C4'-P energy: -122.228 tors. eta vs tors. theta energy: -229.859 Dist. restrs. and SS energy: 3.372 (S_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: 399 Temperature: 0.950000 Total energy: -2389.556333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.556333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.948667 (E_RNA) where: Base-Base interactions energy: -1650.128 where: short stacking energy: -682.268 Base-Backbone interact. energy: -2.314 local terms energy: -746.506580 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -137.947 flat angles C4'-P-C4' energy: -157.013 flat angles P-C4'-P energy: -101.698 tors. eta vs tors. theta energy: -213.652 Dist. restrs. and SS energy: 9.392 (S_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: 399 Temperature: 1.000000 Total energy: -2193.343125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.343125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.292351 (E_RNA) where: Base-Base interactions energy: -1482.588 where: short stacking energy: -615.963 Base-Backbone interact. energy: -3.618 local terms energy: -716.086375 where: bonds (distance) C4'-P energy: -136.950 bonds (distance) P-C4' energy: -138.319 flat angles C4'-P-C4' energy: -146.803 flat angles P-C4'-P energy: -113.766 tors. eta vs tors. theta energy: -180.248 Dist. restrs. and SS energy: 8.949 (S_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: 399 Temperature: 1.050000 Total energy: -2118.200347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.200347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.828621 (E_RNA) where: Base-Base interactions energy: -1447.119 where: short stacking energy: -637.934 Base-Backbone interact. energy: -2.066 local terms energy: -673.643245 where: bonds (distance) C4'-P energy: -117.333 bonds (distance) P-C4' energy: -129.922 flat angles C4'-P-C4' energy: -133.920 flat angles P-C4'-P energy: -89.244 tors. eta vs tors. theta energy: -203.225 Dist. restrs. and SS energy: 4.628 (S_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: 399 Temperature: 1.100000 Total energy: -2034.328806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.328806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.713483 (E_RNA) where: Base-Base interactions energy: -1397.173 where: short stacking energy: -561.755 Base-Backbone interact. energy: -2.749 local terms energy: -635.791139 where: bonds (distance) C4'-P energy: -116.548 bonds (distance) P-C4' energy: -121.875 flat angles C4'-P-C4' energy: -129.179 flat angles P-C4'-P energy: -103.344 tors. eta vs tors. theta energy: -164.846 Dist. restrs. and SS energy: 1.385 (S_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: 399 Temperature: 1.150000 Total energy: -1784.433594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.433594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.120609 (E_RNA) where: Base-Base interactions energy: -1170.443 where: short stacking energy: -518.552 Base-Backbone interact. energy: -0.734 local terms energy: -620.944195 where: bonds (distance) C4'-P energy: -124.414 bonds (distance) P-C4' energy: -122.428 flat angles C4'-P-C4' energy: -141.391 flat angles P-C4'-P energy: -85.993 tors. eta vs tors. theta energy: -146.719 Dist. restrs. and SS energy: 7.687 (S_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: 399 Temperature: 1.200000 Total energy: -1471.846997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.846997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.423193 (E_RNA) where: Base-Base interactions energy: -937.890 where: short stacking energy: -450.225 Base-Backbone interact. energy: -1.032 local terms energy: -540.500978 where: bonds (distance) C4'-P energy: -123.087 bonds (distance) P-C4' energy: -118.711 flat angles C4'-P-C4' energy: -114.797 flat angles P-C4'-P energy: -76.877 tors. eta vs tors. theta energy: -107.030 Dist. restrs. and SS energy: 7.576 (S_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: 399 Temperature: 1.250000 Total energy: -1498.973679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.973679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.948440 (E_RNA) where: Base-Base interactions energy: -992.455 where: short stacking energy: -425.009 Base-Backbone interact. energy: 7.080 local terms energy: -526.573923 where: bonds (distance) C4'-P energy: -99.058 bonds (distance) P-C4' energy: -124.977 flat angles C4'-P-C4' energy: -125.852 flat angles P-C4'-P energy: -77.316 tors. eta vs tors. theta energy: -99.371 Dist. restrs. and SS energy: 12.975 (S_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: 399 Temperature: 1.300000 Total energy: -1390.963894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.963894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.121172 (E_RNA) where: Base-Base interactions energy: -912.455 where: short stacking energy: -396.067 Base-Backbone interact. energy: -3.481 local terms energy: -487.184972 where: bonds (distance) C4'-P energy: -116.299 bonds (distance) P-C4' energy: -113.267 flat angles C4'-P-C4' energy: -116.962 flat angles P-C4'-P energy: -62.725 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 12.157 (S_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: 399 Temperature: 1.350000 Total energy: -1257.931529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.931529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.427664 (E_RNA) where: Base-Base interactions energy: -823.023 where: short stacking energy: -339.728 Base-Backbone interact. energy: -1.019 local terms energy: -451.385633 where: bonds (distance) C4'-P energy: -99.858 bonds (distance) P-C4' energy: -102.800 flat angles C4'-P-C4' energy: -105.113 flat angles P-C4'-P energy: -75.203 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: 17.496 (S_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: 400 Temperature: 0.900000 Total energy: -2474.618515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.618515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.989843 (E_RNA) where: Base-Base interactions energy: -1677.571 where: short stacking energy: -742.366 Base-Backbone interact. energy: -5.633 local terms energy: -794.785903 where: bonds (distance) C4'-P energy: -136.794 bonds (distance) P-C4' energy: -141.805 flat angles C4'-P-C4' energy: -160.170 flat angles P-C4'-P energy: -126.043 tors. eta vs tors. theta energy: -229.975 Dist. restrs. and SS energy: 3.371 (S_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: 400 Temperature: 0.950000 Total energy: -2428.309153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.309153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.187712 (E_RNA) where: Base-Base interactions energy: -1682.735 where: short stacking energy: -666.211 Base-Backbone interact. energy: -2.688 local terms energy: -752.765127 where: bonds (distance) C4'-P energy: -133.308 bonds (distance) P-C4' energy: -139.081 flat angles C4'-P-C4' energy: -166.269 flat angles P-C4'-P energy: -100.090 tors. eta vs tors. theta energy: -214.018 Dist. restrs. and SS energy: 9.879 (S_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: 400 Temperature: 1.000000 Total energy: -2187.370881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.370881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.982509 (E_RNA) where: Base-Base interactions energy: -1488.729 where: short stacking energy: -638.240 Base-Backbone interact. energy: -7.726 local terms energy: -698.527069 where: bonds (distance) C4'-P energy: -136.420 bonds (distance) P-C4' energy: -129.072 flat angles C4'-P-C4' energy: -129.982 flat angles P-C4'-P energy: -101.339 tors. eta vs tors. theta energy: -201.715 Dist. restrs. and SS energy: 7.612 (S_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: 400 Temperature: 1.050000 Total energy: -2097.768541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.768541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.744524 (E_RNA) where: Base-Base interactions energy: -1420.978 where: short stacking energy: -621.192 Base-Backbone interact. energy: -3.271 local terms energy: -677.495360 where: bonds (distance) C4'-P energy: -125.329 bonds (distance) P-C4' energy: -135.402 flat angles C4'-P-C4' energy: -132.074 flat angles P-C4'-P energy: -102.033 tors. eta vs tors. theta energy: -182.657 Dist. restrs. and SS energy: 3.976 (S_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: 400 Temperature: 1.100000 Total energy: -2053.900577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.900577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.856222 (E_RNA) where: Base-Base interactions energy: -1387.554 where: short stacking energy: -559.179 Base-Backbone interact. energy: -3.660 local terms energy: -664.642285 where: bonds (distance) C4'-P energy: -119.808 bonds (distance) P-C4' energy: -126.860 flat angles C4'-P-C4' energy: -138.954 flat angles P-C4'-P energy: -104.680 tors. eta vs tors. theta energy: -174.340 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1839.824133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.824133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.439471 (E_RNA) where: Base-Base interactions energy: -1206.561 where: short stacking energy: -539.761 Base-Backbone interact. energy: -3.445 local terms energy: -635.433404 where: bonds (distance) C4'-P energy: -109.387 bonds (distance) P-C4' energy: -130.054 flat angles C4'-P-C4' energy: -140.261 flat angles P-C4'-P energy: -97.125 tors. eta vs tors. theta energy: -158.605 Dist. restrs. and SS energy: 5.615 (S_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: 400 Temperature: 1.200000 Total energy: -1514.049045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.049045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.295678 (E_RNA) where: Base-Base interactions energy: -971.243 where: short stacking energy: -407.423 Base-Backbone interact. energy: 0.494 local terms energy: -550.547225 where: bonds (distance) C4'-P energy: -133.646 bonds (distance) P-C4' energy: -118.112 flat angles C4'-P-C4' energy: -119.297 flat angles P-C4'-P energy: -81.103 tors. eta vs tors. theta energy: -98.389 Dist. restrs. and SS energy: 7.247 (S_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: 400 Temperature: 1.250000 Total energy: -1471.046389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.046389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.448762 (E_RNA) where: Base-Base interactions energy: -969.353 where: short stacking energy: -431.904 Base-Backbone interact. energy: 1.680 local terms energy: -511.775183 where: bonds (distance) C4'-P energy: -103.349 bonds (distance) P-C4' energy: -109.150 flat angles C4'-P-C4' energy: -124.412 flat angles P-C4'-P energy: -69.531 tors. eta vs tors. theta energy: -105.333 Dist. restrs. and SS energy: 8.402 (S_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: 400 Temperature: 1.300000 Total energy: -1425.660499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.660499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.462943 (E_RNA) where: Base-Base interactions energy: -925.699 where: short stacking energy: -410.408 Base-Backbone interact. energy: -4.048 local terms energy: -501.715996 where: bonds (distance) C4'-P energy: -101.378 bonds (distance) P-C4' energy: -101.935 flat angles C4'-P-C4' energy: -130.164 flat angles P-C4'-P energy: -65.007 tors. eta vs tors. theta energy: -103.232 Dist. restrs. and SS energy: 5.802 (S_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: 400 Temperature: 1.350000 Total energy: -1280.606462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.606462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.054816 (E_RNA) where: Base-Base interactions energy: -844.898 where: short stacking energy: -335.469 Base-Backbone interact. energy: 0.784 local terms energy: -442.941028 where: bonds (distance) C4'-P energy: -95.022 bonds (distance) P-C4' energy: -117.654 flat angles C4'-P-C4' energy: -96.513 flat angles P-C4'-P energy: -80.471 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 6.448 (S_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: 401 Temperature: 0.900000 Total energy: -2447.848322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.848322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.009938 (E_RNA) where: Base-Base interactions energy: -1671.772 where: short stacking energy: -709.946 Base-Backbone interact. energy: -3.092 local terms energy: -777.146479 where: bonds (distance) C4'-P energy: -149.728 bonds (distance) P-C4' energy: -131.319 flat angles C4'-P-C4' energy: -164.351 flat angles P-C4'-P energy: -112.394 tors. eta vs tors. theta energy: -219.355 Dist. restrs. and SS energy: 4.162 (S_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: 401 Temperature: 0.950000 Total energy: -2412.273861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.273861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.253314 (E_RNA) where: Base-Base interactions energy: -1690.688 where: short stacking energy: -707.953 Base-Backbone interact. energy: -6.021 local terms energy: -724.544274 where: bonds (distance) C4'-P energy: -130.686 bonds (distance) P-C4' energy: -118.910 flat angles C4'-P-C4' energy: -156.334 flat angles P-C4'-P energy: -104.149 tors. eta vs tors. theta energy: -214.466 Dist. restrs. and SS energy: 8.979 (S_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: 401 Temperature: 1.000000 Total energy: -2177.553049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.553049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.687704 (E_RNA) where: Base-Base interactions energy: -1462.169 where: short stacking energy: -615.153 Base-Backbone interact. energy: 0.343 local terms energy: -722.861982 where: bonds (distance) C4'-P energy: -124.970 bonds (distance) P-C4' energy: -135.709 flat angles C4'-P-C4' energy: -158.759 flat angles P-C4'-P energy: -102.166 tors. eta vs tors. theta energy: -201.258 Dist. restrs. and SS energy: 7.135 (S_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: 401 Temperature: 1.050000 Total energy: -2115.860932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.860932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.299736 (E_RNA) where: Base-Base interactions energy: -1426.670 where: short stacking energy: -646.319 Base-Backbone interact. energy: -2.071 local terms energy: -690.558648 where: bonds (distance) C4'-P energy: -125.731 bonds (distance) P-C4' energy: -117.348 flat angles C4'-P-C4' energy: -149.269 flat angles P-C4'-P energy: -110.637 tors. eta vs tors. theta energy: -187.574 Dist. restrs. and SS energy: 3.439 (S_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: 401 Temperature: 1.100000 Total energy: -2014.494363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.494363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.200008 (E_RNA) where: Base-Base interactions energy: -1360.732 where: short stacking energy: -555.638 Base-Backbone interact. energy: 3.110 local terms energy: -658.578156 where: bonds (distance) C4'-P energy: -125.486 bonds (distance) P-C4' energy: -125.589 flat angles C4'-P-C4' energy: -148.602 flat angles P-C4'-P energy: -91.995 tors. eta vs tors. theta energy: -166.906 Dist. restrs. and SS energy: 1.706 (S_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: 401 Temperature: 1.150000 Total energy: -1789.405373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.405373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.107104 (E_RNA) where: Base-Base interactions energy: -1191.647 where: short stacking energy: -512.795 Base-Backbone interact. energy: -1.706 local terms energy: -600.753631 where: bonds (distance) C4'-P energy: -129.108 bonds (distance) P-C4' energy: -117.393 flat angles C4'-P-C4' energy: -135.302 flat angles P-C4'-P energy: -77.048 tors. eta vs tors. theta energy: -141.902 Dist. restrs. and SS energy: 4.702 (S_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: 401 Temperature: 1.200000 Total energy: -1550.357279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.357279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.397437 (E_RNA) where: Base-Base interactions energy: -997.898 where: short stacking energy: -454.713 Base-Backbone interact. energy: -2.355 local terms energy: -557.143633 where: bonds (distance) C4'-P energy: -132.443 bonds (distance) P-C4' energy: -124.886 flat angles C4'-P-C4' energy: -112.267 flat angles P-C4'-P energy: -65.267 tors. eta vs tors. theta energy: -122.280 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1475.747387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.747387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.146226 (E_RNA) where: Base-Base interactions energy: -932.668 where: short stacking energy: -438.354 Base-Backbone interact. energy: 0.134 local terms energy: -553.611896 where: bonds (distance) C4'-P energy: -112.794 bonds (distance) P-C4' energy: -126.887 flat angles C4'-P-C4' energy: -121.079 flat angles P-C4'-P energy: -65.678 tors. eta vs tors. theta energy: -127.174 Dist. restrs. and SS energy: 10.399 (S_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: 401 Temperature: 1.300000 Total energy: -1288.219845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.219845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.120670 (E_RNA) where: Base-Base interactions energy: -835.004 where: short stacking energy: -326.941 Base-Backbone interact. energy: -1.480 local terms energy: -460.637247 where: bonds (distance) C4'-P energy: -90.926 bonds (distance) P-C4' energy: -130.721 flat angles C4'-P-C4' energy: -104.684 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 8.901 (S_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: 401 Temperature: 1.350000 Total energy: -1351.829230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.829230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.676640 (E_RNA) where: Base-Base interactions energy: -859.418 where: short stacking energy: -374.998 Base-Backbone interact. energy: 4.900 local terms energy: -507.158029 where: bonds (distance) C4'-P energy: -89.018 bonds (distance) P-C4' energy: -110.955 flat angles C4'-P-C4' energy: -134.731 flat angles P-C4'-P energy: -69.306 tors. eta vs tors. theta energy: -103.147 Dist. restrs. and SS energy: 9.847 (S_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: -2457.744644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.744644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.503241 (E_RNA) where: Base-Base interactions energy: -1713.520 where: short stacking energy: -699.351 Base-Backbone interact. energy: -3.526 local terms energy: -751.456441 where: bonds (distance) C4'-P energy: -134.545 bonds (distance) P-C4' energy: -138.639 flat angles C4'-P-C4' energy: -165.224 flat angles P-C4'-P energy: -95.001 tors. eta vs tors. theta energy: -218.047 Dist. restrs. and SS energy: 10.759 (S_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: -2376.666972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.666972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.987966 (E_RNA) where: Base-Base interactions energy: -1626.788 where: short stacking energy: -701.128 Base-Backbone interact. energy: -3.740 local terms energy: -750.459740 where: bonds (distance) C4'-P energy: -128.936 bonds (distance) P-C4' energy: -131.825 flat angles C4'-P-C4' energy: -167.838 flat angles P-C4'-P energy: -100.257 tors. eta vs tors. theta energy: -221.604 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2188.407362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.407362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.978489 (E_RNA) where: Base-Base interactions energy: -1474.033 where: short stacking energy: -606.901 Base-Backbone interact. energy: -2.847 local terms energy: -716.098492 where: bonds (distance) C4'-P energy: -132.726 bonds (distance) P-C4' energy: -135.004 flat angles C4'-P-C4' energy: -160.680 flat angles P-C4'-P energy: -98.915 tors. eta vs tors. theta energy: -188.773 Dist. restrs. and SS energy: 4.571 (S_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: 402 Temperature: 1.050000 Total energy: -2103.659408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.659408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.157336 (E_RNA) where: Base-Base interactions energy: -1429.816 where: short stacking energy: -595.542 Base-Backbone interact. energy: 0.796 local terms energy: -684.137224 where: bonds (distance) C4'-P energy: -124.237 bonds (distance) P-C4' energy: -128.811 flat angles C4'-P-C4' energy: -153.386 flat angles P-C4'-P energy: -87.866 tors. eta vs tors. theta energy: -189.837 Dist. restrs. and SS energy: 9.498 (S_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: 402 Temperature: 1.100000 Total energy: -2045.691005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.691005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.229023 (E_RNA) where: Base-Base interactions energy: -1422.772 where: short stacking energy: -593.008 Base-Backbone interact. energy: -2.421 local terms energy: -623.035831 where: bonds (distance) C4'-P energy: -109.242 bonds (distance) P-C4' energy: -116.239 flat angles C4'-P-C4' energy: -139.055 flat angles P-C4'-P energy: -90.811 tors. eta vs tors. theta energy: -167.689 Dist. restrs. and SS energy: 2.538 (S_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: -1772.412429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.412429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.091983 (E_RNA) where: Base-Base interactions energy: -1175.425 where: short stacking energy: -515.483 Base-Backbone interact. energy: -0.523 local terms energy: -601.143577 where: bonds (distance) C4'-P energy: -123.590 bonds (distance) P-C4' energy: -116.149 flat angles C4'-P-C4' energy: -135.852 flat angles P-C4'-P energy: -88.209 tors. eta vs tors. theta energy: -137.344 Dist. restrs. and SS energy: 4.680 (S_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: 402 Temperature: 1.200000 Total energy: -1533.094440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.094440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.161525 (E_RNA) where: Base-Base interactions energy: -952.772 where: short stacking energy: -427.362 Base-Backbone interact. energy: -2.327 local terms energy: -584.062621 where: bonds (distance) C4'-P energy: -128.119 bonds (distance) P-C4' energy: -119.657 flat angles C4'-P-C4' energy: -133.455 flat angles P-C4'-P energy: -88.719 tors. eta vs tors. theta energy: -114.112 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1554.569018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.569018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.581940 (E_RNA) where: Base-Base interactions energy: -997.187 where: short stacking energy: -453.846 Base-Backbone interact. energy: 3.026 local terms energy: -567.420909 where: bonds (distance) C4'-P energy: -96.204 bonds (distance) P-C4' energy: -128.500 flat angles C4'-P-C4' energy: -126.944 flat angles P-C4'-P energy: -88.640 tors. eta vs tors. theta energy: -127.133 Dist. restrs. and SS energy: 7.013 (S_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: 402 Temperature: 1.300000 Total energy: -1373.129067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.129067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.800090 (E_RNA) where: Base-Base interactions energy: -860.732 where: short stacking energy: -378.694 Base-Backbone interact. energy: 4.926 local terms energy: -521.994407 where: bonds (distance) C4'-P energy: -118.397 bonds (distance) P-C4' energy: -118.242 flat angles C4'-P-C4' energy: -109.212 flat angles P-C4'-P energy: -76.146 tors. eta vs tors. theta energy: -99.998 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1171.217019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.217019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.979772 (E_RNA) where: Base-Base interactions energy: -747.291 where: short stacking energy: -305.916 Base-Backbone interact. energy: 1.273 local terms energy: -435.962128 where: bonds (distance) C4'-P energy: -115.306 bonds (distance) P-C4' energy: -107.113 flat angles C4'-P-C4' energy: -92.707 flat angles P-C4'-P energy: -71.875 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 10.763 (S_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: -2450.376021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.376021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.148905 (E_RNA) where: Base-Base interactions energy: -1717.596 where: short stacking energy: -690.431 Base-Backbone interact. energy: -3.542 local terms energy: -738.010960 where: bonds (distance) C4'-P energy: -128.155 bonds (distance) P-C4' energy: -144.968 flat angles C4'-P-C4' energy: -163.846 flat angles P-C4'-P energy: -92.638 tors. eta vs tors. theta energy: -208.404 Dist. restrs. and SS energy: 8.773 (S_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: 403 Temperature: 0.950000 Total energy: -2431.031920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.031920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.618383 (E_RNA) where: Base-Base interactions energy: -1673.620 where: short stacking energy: -699.127 Base-Backbone interact. energy: 0.354 local terms energy: -762.352993 where: bonds (distance) C4'-P energy: -139.329 bonds (distance) P-C4' energy: -135.880 flat angles C4'-P-C4' energy: -152.042 flat angles P-C4'-P energy: -109.337 tors. eta vs tors. theta energy: -225.765 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2195.343216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.343216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.637191 (E_RNA) where: Base-Base interactions energy: -1488.085 where: short stacking energy: -639.211 Base-Backbone interact. energy: -1.325 local terms energy: -710.227287 where: bonds (distance) C4'-P energy: -122.712 bonds (distance) P-C4' energy: -133.563 flat angles C4'-P-C4' energy: -155.915 flat angles P-C4'-P energy: -106.569 tors. eta vs tors. theta energy: -191.468 Dist. restrs. and SS energy: 4.294 (S_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: 403 Temperature: 1.050000 Total energy: -2102.307018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.307018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.241981 (E_RNA) where: Base-Base interactions energy: -1428.086 where: short stacking energy: -609.546 Base-Backbone interact. energy: -2.844 local terms energy: -678.312165 where: bonds (distance) C4'-P energy: -127.135 bonds (distance) P-C4' energy: -122.192 flat angles C4'-P-C4' energy: -152.727 flat angles P-C4'-P energy: -85.824 tors. eta vs tors. theta energy: -190.434 Dist. restrs. and SS energy: 6.935 (S_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: 403 Temperature: 1.100000 Total energy: -2067.766343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.583013 (E_RNA) where: Base-Base interactions energy: -1422.367 where: short stacking energy: -557.003 Base-Backbone interact. energy: -6.985 local terms energy: -639.231119 where: bonds (distance) C4'-P energy: -120.357 bonds (distance) P-C4' energy: -122.868 flat angles C4'-P-C4' energy: -138.871 flat angles P-C4'-P energy: -95.285 tors. eta vs tors. theta energy: -161.849 Dist. restrs. and SS energy: 0.817 (S_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: -1800.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.845191 (E_RNA) where: Base-Base interactions energy: -1206.934 where: short stacking energy: -491.052 Base-Backbone interact. energy: -5.459 local terms energy: -590.452593 where: bonds (distance) C4'-P energy: -120.564 bonds (distance) P-C4' energy: -120.391 flat angles C4'-P-C4' energy: -132.840 flat angles P-C4'-P energy: -74.201 tors. eta vs tors. theta energy: -142.457 Dist. restrs. and SS energy: 2.242 (S_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: 403 Temperature: 1.200000 Total energy: -1565.961847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.961847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.992430 (E_RNA) where: Base-Base interactions energy: -1005.149 where: short stacking energy: -450.774 Base-Backbone interact. energy: 2.587 local terms energy: -569.430727 where: bonds (distance) C4'-P energy: -109.678 bonds (distance) P-C4' energy: -121.204 flat angles C4'-P-C4' energy: -143.633 flat angles P-C4'-P energy: -77.065 tors. eta vs tors. theta energy: -117.851 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1526.494083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.494083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.337382 (E_RNA) where: Base-Base interactions energy: -1003.953 where: short stacking energy: -431.263 Base-Backbone interact. energy: -1.181 local terms energy: -526.202914 where: bonds (distance) C4'-P energy: -114.784 bonds (distance) P-C4' energy: -126.056 flat angles C4'-P-C4' energy: -117.928 flat angles P-C4'-P energy: -60.823 tors. eta vs tors. theta energy: -106.612 Dist. restrs. and SS energy: 4.843 (S_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: 403 Temperature: 1.300000 Total energy: -1366.826089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.826089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.656831 (E_RNA) where: Base-Base interactions energy: -897.422 where: short stacking energy: -367.120 Base-Backbone interact. energy: 10.724 local terms energy: -485.958811 where: bonds (distance) C4'-P energy: -92.582 bonds (distance) P-C4' energy: -115.116 flat angles C4'-P-C4' energy: -119.439 flat angles P-C4'-P energy: -81.619 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1147.621451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.621451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.082234 (E_RNA) where: Base-Base interactions energy: -747.694 where: short stacking energy: -274.246 Base-Backbone interact. energy: -1.939 local terms energy: -421.449768 where: bonds (distance) C4'-P energy: -109.099 bonds (distance) P-C4' energy: -107.683 flat angles C4'-P-C4' energy: -111.039 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: 23.461 (S_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: -2451.460744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.460744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.745422 (E_RNA) where: Base-Base interactions energy: -1698.378 where: short stacking energy: -678.265 Base-Backbone interact. energy: -5.192 local terms energy: -757.174943 where: bonds (distance) C4'-P energy: -142.804 bonds (distance) P-C4' energy: -143.233 flat angles C4'-P-C4' energy: -161.917 flat angles P-C4'-P energy: -98.137 tors. eta vs tors. theta energy: -211.084 Dist. restrs. and SS energy: 9.285 (S_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: 404 Temperature: 0.950000 Total energy: -2392.280031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.280031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.001733 (E_RNA) where: Base-Base interactions energy: -1635.542 where: short stacking energy: -689.550 Base-Backbone interact. energy: -5.489 local terms energy: -755.970536 where: bonds (distance) C4'-P energy: -129.585 bonds (distance) P-C4' energy: -136.231 flat angles C4'-P-C4' energy: -165.992 flat angles P-C4'-P energy: -98.627 tors. eta vs tors. theta energy: -225.534 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2247.428437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.428437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.273555 (E_RNA) where: Base-Base interactions energy: -1534.688 where: short stacking energy: -644.136 Base-Backbone interact. energy: -4.243 local terms energy: -712.342127 where: bonds (distance) C4'-P energy: -139.662 bonds (distance) P-C4' energy: -133.316 flat angles C4'-P-C4' energy: -150.040 flat angles P-C4'-P energy: -98.333 tors. eta vs tors. theta energy: -190.992 Dist. restrs. and SS energy: 3.845 (S_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: 404 Temperature: 1.050000 Total energy: -2105.036559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.036559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.770290 (E_RNA) where: Base-Base interactions energy: -1444.659 where: short stacking energy: -588.563 Base-Backbone interact. energy: 0.844 local terms energy: -668.955765 where: bonds (distance) C4'-P energy: -123.226 bonds (distance) P-C4' energy: -126.387 flat angles C4'-P-C4' energy: -152.148 flat angles P-C4'-P energy: -88.676 tors. eta vs tors. theta energy: -178.519 Dist. restrs. and SS energy: 7.734 (S_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: 404 Temperature: 1.100000 Total energy: -2072.031186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.031186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.699366 (E_RNA) where: Base-Base interactions energy: -1403.458 where: short stacking energy: -600.645 Base-Backbone interact. energy: -4.560 local terms energy: -665.681666 where: bonds (distance) C4'-P energy: -118.089 bonds (distance) P-C4' energy: -113.047 flat angles C4'-P-C4' energy: -141.059 flat angles P-C4'-P energy: -104.064 tors. eta vs tors. theta energy: -189.423 Dist. restrs. and SS energy: 1.668 (S_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: -1848.189199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.189199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.611384 (E_RNA) where: Base-Base interactions energy: -1250.901 where: short stacking energy: -532.879 Base-Backbone interact. energy: 3.893 local terms energy: -602.603372 where: bonds (distance) C4'-P energy: -115.317 bonds (distance) P-C4' energy: -117.907 flat angles C4'-P-C4' energy: -131.342 flat angles P-C4'-P energy: -89.729 tors. eta vs tors. theta energy: -148.308 Dist. restrs. and SS energy: 1.422 (S_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: 404 Temperature: 1.200000 Total energy: -1546.990214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.990214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.690961 (E_RNA) where: Base-Base interactions energy: -1022.578 where: short stacking energy: -456.009 Base-Backbone interact. energy: 2.690 local terms energy: -529.803018 where: bonds (distance) C4'-P energy: -103.505 bonds (distance) P-C4' energy: -120.783 flat angles C4'-P-C4' energy: -121.255 flat angles P-C4'-P energy: -75.031 tors. eta vs tors. theta energy: -109.228 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1510.574483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.574483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.378619 (E_RNA) where: Base-Base interactions energy: -972.956 where: short stacking energy: -422.412 Base-Backbone interact. energy: 0.842 local terms energy: -543.264697 where: bonds (distance) C4'-P energy: -112.398 bonds (distance) P-C4' energy: -123.804 flat angles C4'-P-C4' energy: -115.503 flat angles P-C4'-P energy: -85.656 tors. eta vs tors. theta energy: -105.904 Dist. restrs. and SS energy: 4.804 (S_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: 404 Temperature: 1.300000 Total energy: -1457.976090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.976090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.718658 (E_RNA) where: Base-Base interactions energy: -986.769 where: short stacking energy: -397.647 Base-Backbone interact. energy: 4.949 local terms energy: -482.898489 where: bonds (distance) C4'-P energy: -100.001 bonds (distance) P-C4' energy: -92.870 flat angles C4'-P-C4' energy: -127.705 flat angles P-C4'-P energy: -79.433 tors. eta vs tors. theta energy: -82.890 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1241.291516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.291516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.242010 (E_RNA) where: Base-Base interactions energy: -794.326 where: short stacking energy: -344.485 Base-Backbone interact. energy: -3.448 local terms energy: -457.467642 where: bonds (distance) C4'-P energy: -106.155 bonds (distance) P-C4' energy: -121.036 flat angles C4'-P-C4' energy: -89.826 flat angles P-C4'-P energy: -63.772 tors. eta vs tors. theta energy: -76.680 Dist. restrs. and SS energy: 13.950 (S_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: -2484.465634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.465634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.928516 (E_RNA) where: Base-Base interactions energy: -1734.899 where: short stacking energy: -701.509 Base-Backbone interact. energy: -5.894 local terms energy: -752.135211 where: bonds (distance) C4'-P energy: -134.562 bonds (distance) P-C4' energy: -143.191 flat angles C4'-P-C4' energy: -157.935 flat angles P-C4'-P energy: -94.899 tors. eta vs tors. theta energy: -221.549 Dist. restrs. and SS energy: 8.463 (S_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: 405 Temperature: 0.950000 Total energy: -2405.121215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.121215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.446799 (E_RNA) where: Base-Base interactions energy: -1659.499 where: short stacking energy: -694.658 Base-Backbone interact. energy: -0.647 local terms energy: -748.300905 where: bonds (distance) C4'-P energy: -129.428 bonds (distance) P-C4' energy: -133.889 flat angles C4'-P-C4' energy: -156.632 flat angles P-C4'-P energy: -103.871 tors. eta vs tors. theta energy: -224.481 Dist. restrs. and SS energy: 3.326 (S_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: 405 Temperature: 1.000000 Total energy: -2229.813503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.813503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.601715 (E_RNA) where: Base-Base interactions energy: -1521.327 where: short stacking energy: -651.563 Base-Backbone interact. energy: -4.992 local terms energy: -707.282618 where: bonds (distance) C4'-P energy: -117.431 bonds (distance) P-C4' energy: -139.688 flat angles C4'-P-C4' energy: -151.467 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -196.617 Dist. restrs. and SS energy: 3.788 (S_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: 405 Temperature: 1.050000 Total energy: -2104.757110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.757110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.848562 (E_RNA) where: Base-Base interactions energy: -1442.364 where: short stacking energy: -605.432 Base-Backbone interact. energy: -1.231 local terms energy: -667.254358 where: bonds (distance) C4'-P energy: -130.009 bonds (distance) P-C4' energy: -128.147 flat angles C4'-P-C4' energy: -148.788 flat angles P-C4'-P energy: -83.843 tors. eta vs tors. theta energy: -176.468 Dist. restrs. and SS energy: 6.091 (S_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: 405 Temperature: 1.100000 Total energy: -2044.039954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.039954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.537731 (E_RNA) where: Base-Base interactions energy: -1406.016 where: short stacking energy: -585.799 Base-Backbone interact. energy: 0.500 local terms energy: -642.021263 where: bonds (distance) C4'-P energy: -130.346 bonds (distance) P-C4' energy: -95.416 flat angles C4'-P-C4' energy: -136.515 flat angles P-C4'-P energy: -106.121 tors. eta vs tors. theta energy: -173.623 Dist. restrs. and SS energy: 3.498 (S_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: -1809.152394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.152394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.453918 (E_RNA) where: Base-Base interactions energy: -1218.738 where: short stacking energy: -533.962 Base-Backbone interact. energy: -1.615 local terms energy: -591.101016 where: bonds (distance) C4'-P energy: -104.295 bonds (distance) P-C4' energy: -125.393 flat angles C4'-P-C4' energy: -128.796 flat angles P-C4'-P energy: -84.646 tors. eta vs tors. theta energy: -147.971 Dist. restrs. and SS energy: 2.302 (S_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: 405 Temperature: 1.200000 Total energy: -1460.403893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.403893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.482171 (E_RNA) where: Base-Base interactions energy: -941.910 where: short stacking energy: -390.018 Base-Backbone interact. energy: -2.035 local terms energy: -519.536887 where: bonds (distance) C4'-P energy: -114.725 bonds (distance) P-C4' energy: -119.547 flat angles C4'-P-C4' energy: -129.426 flat angles P-C4'-P energy: -74.301 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1510.086025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.086025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.297414 (E_RNA) where: Base-Base interactions energy: -978.139 where: short stacking energy: -431.950 Base-Backbone interact. energy: -1.688 local terms energy: -536.470454 where: bonds (distance) C4'-P energy: -117.200 bonds (distance) P-C4' energy: -111.618 flat angles C4'-P-C4' energy: -113.442 flat angles P-C4'-P energy: -71.827 tors. eta vs tors. theta energy: -122.383 Dist. restrs. and SS energy: 6.211 (S_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: 405 Temperature: 1.300000 Total energy: -1338.414182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.414182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.217664 (E_RNA) where: Base-Base interactions energy: -873.769 where: short stacking energy: -348.865 Base-Backbone interact. energy: 3.499 local terms energy: -478.947061 where: bonds (distance) C4'-P energy: -104.880 bonds (distance) P-C4' energy: -96.513 flat angles C4'-P-C4' energy: -123.920 flat angles P-C4'-P energy: -81.247 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 10.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1223.519218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.519218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.309312 (E_RNA) where: Base-Base interactions energy: -789.048 where: short stacking energy: -327.299 Base-Backbone interact. energy: -0.411 local terms energy: -453.849747 where: bonds (distance) C4'-P energy: -87.556 bonds (distance) P-C4' energy: -120.895 flat angles C4'-P-C4' energy: -110.542 flat angles P-C4'-P energy: -65.369 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 19.790 (S_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: -2483.870738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.870738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.161728 (E_RNA) where: Base-Base interactions energy: -1752.979 where: short stacking energy: -678.920 Base-Backbone interact. energy: 0.748 local terms energy: -739.930699 where: bonds (distance) C4'-P energy: -130.686 bonds (distance) P-C4' energy: -149.103 flat angles C4'-P-C4' energy: -154.439 flat angles P-C4'-P energy: -96.291 tors. eta vs tors. theta energy: -209.411 Dist. restrs. and SS energy: 8.291 (S_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: 406 Temperature: 0.950000 Total energy: -2414.809439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.809439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.949167 (E_RNA) where: Base-Base interactions energy: -1629.501 where: short stacking energy: -697.439 Base-Backbone interact. energy: -3.768 local terms energy: -785.679953 where: bonds (distance) C4'-P energy: -145.689 bonds (distance) P-C4' energy: -137.152 flat angles C4'-P-C4' energy: -153.400 flat angles P-C4'-P energy: -110.650 tors. eta vs tors. theta energy: -238.788 Dist. restrs. and SS energy: 4.140 (S_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: 406 Temperature: 1.000000 Total energy: -2184.027589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.027589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.025150 (E_RNA) where: Base-Base interactions energy: -1479.000 where: short stacking energy: -630.037 Base-Backbone interact. energy: -4.746 local terms energy: -705.278909 where: bonds (distance) C4'-P energy: -119.063 bonds (distance) P-C4' energy: -148.809 flat angles C4'-P-C4' energy: -141.719 flat angles P-C4'-P energy: -100.846 tors. eta vs tors. theta energy: -194.842 Dist. restrs. and SS energy: 4.998 (S_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: 406 Temperature: 1.050000 Total energy: -2121.039930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.039930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.229459 (E_RNA) where: Base-Base interactions energy: -1462.321 where: short stacking energy: -645.502 Base-Backbone interact. energy: -0.575 local terms energy: -665.333806 where: bonds (distance) C4'-P energy: -129.906 bonds (distance) P-C4' energy: -112.750 flat angles C4'-P-C4' energy: -143.904 flat angles P-C4'-P energy: -88.653 tors. eta vs tors. theta energy: -190.121 Dist. restrs. and SS energy: 7.190 (S_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: 406 Temperature: 1.100000 Total energy: -2075.920989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.920989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.676567 (E_RNA) where: Base-Base interactions energy: -1417.549 where: short stacking energy: -594.484 Base-Backbone interact. energy: -1.040 local terms energy: -663.088182 where: bonds (distance) C4'-P energy: -116.545 bonds (distance) P-C4' energy: -126.778 flat angles C4'-P-C4' energy: -135.187 flat angles P-C4'-P energy: -91.432 tors. eta vs tors. theta energy: -193.146 Dist. restrs. and SS energy: 5.756 (S_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: -1839.056053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.056053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.517101 (E_RNA) where: Base-Base interactions energy: -1219.306 where: short stacking energy: -495.489 Base-Backbone interact. energy: -5.092 local terms energy: -618.119764 where: bonds (distance) C4'-P energy: -130.001 bonds (distance) P-C4' energy: -135.055 flat angles C4'-P-C4' energy: -135.155 flat angles P-C4'-P energy: -71.773 tors. eta vs tors. theta energy: -146.136 Dist. restrs. and SS energy: 3.461 (S_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: 406 Temperature: 1.200000 Total energy: -1595.252958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.252958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.682716 (E_RNA) where: Base-Base interactions energy: -1042.230 where: short stacking energy: -459.360 Base-Backbone interact. energy: 5.704 local terms energy: -561.156259 where: bonds (distance) C4'-P energy: -103.501 bonds (distance) P-C4' energy: -119.106 flat angles C4'-P-C4' energy: -136.762 flat angles P-C4'-P energy: -87.695 tors. eta vs tors. theta energy: -114.093 Dist. restrs. and SS energy: 2.430 (S_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: 406 Temperature: 1.250000 Total energy: -1496.638639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.638639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.478924 (E_RNA) where: Base-Base interactions energy: -977.582 where: short stacking energy: -415.031 Base-Backbone interact. energy: 1.872 local terms energy: -522.768694 where: bonds (distance) C4'-P energy: -109.993 bonds (distance) P-C4' energy: -109.076 flat angles C4'-P-C4' energy: -118.508 flat angles P-C4'-P energy: -94.553 tors. eta vs tors. theta energy: -90.639 Dist. restrs. and SS energy: 1.840 (S_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: 406 Temperature: 1.300000 Total energy: -1304.023553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.023553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.231881 (E_RNA) where: Base-Base interactions energy: -880.444 where: short stacking energy: -361.717 Base-Backbone interact. energy: -0.996 local terms energy: -430.791256 where: bonds (distance) C4'-P energy: -97.025 bonds (distance) P-C4' energy: -98.997 flat angles C4'-P-C4' energy: -113.159 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -69.880 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1219.558736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.558736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.816711 (E_RNA) where: Base-Base interactions energy: -805.632 where: short stacking energy: -332.089 Base-Backbone interact. energy: 0.778 local terms energy: -422.962038 where: bonds (distance) C4'-P energy: -87.962 bonds (distance) P-C4' energy: -108.208 flat angles C4'-P-C4' energy: -108.952 flat angles P-C4'-P energy: -53.262 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 8.258 (S_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: -2464.056535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.056535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.774513 (E_RNA) where: Base-Base interactions energy: -1755.616 where: short stacking energy: -708.757 Base-Backbone interact. energy: 5.861 local terms energy: -724.020132 where: bonds (distance) C4'-P energy: -126.629 bonds (distance) P-C4' energy: -127.601 flat angles C4'-P-C4' energy: -152.958 flat angles P-C4'-P energy: -96.987 tors. eta vs tors. theta energy: -219.846 Dist. restrs. and SS energy: 9.718 (S_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: 407 Temperature: 0.950000 Total energy: -2403.365284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.365284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.580527 (E_RNA) where: Base-Base interactions energy: -1671.019 where: short stacking energy: -738.631 Base-Backbone interact. energy: -4.005 local terms energy: -731.557039 where: bonds (distance) C4'-P energy: -107.942 bonds (distance) P-C4' energy: -133.031 flat angles C4'-P-C4' energy: -159.464 flat angles P-C4'-P energy: -96.888 tors. eta vs tors. theta energy: -234.233 Dist. restrs. and SS energy: 3.215 (S_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: 407 Temperature: 1.000000 Total energy: -2181.390343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.390343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.286313 (E_RNA) where: Base-Base interactions energy: -1479.618 where: short stacking energy: -638.348 Base-Backbone interact. energy: -1.822 local terms energy: -703.846550 where: bonds (distance) C4'-P energy: -132.596 bonds (distance) P-C4' energy: -126.646 flat angles C4'-P-C4' energy: -152.507 flat angles P-C4'-P energy: -97.240 tors. eta vs tors. theta energy: -194.857 Dist. restrs. and SS energy: 3.896 (S_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: 407 Temperature: 1.050000 Total energy: -2096.662026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.662026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.036940 (E_RNA) where: Base-Base interactions energy: -1426.744 where: short stacking energy: -607.530 Base-Backbone interact. energy: -1.475 local terms energy: -677.817888 where: bonds (distance) C4'-P energy: -124.948 bonds (distance) P-C4' energy: -134.509 flat angles C4'-P-C4' energy: -137.597 flat angles P-C4'-P energy: -103.121 tors. eta vs tors. theta energy: -177.643 Dist. restrs. and SS energy: 9.375 (S_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: 407 Temperature: 1.100000 Total energy: -2096.536216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.536216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.139856 (E_RNA) where: Base-Base interactions energy: -1408.482 where: short stacking energy: -600.174 Base-Backbone interact. energy: 0.043 local terms energy: -690.700769 where: bonds (distance) C4'-P energy: -143.601 bonds (distance) P-C4' energy: -134.075 flat angles C4'-P-C4' energy: -144.862 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -183.968 Dist. restrs. and SS energy: 2.604 (S_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: 407 Temperature: 1.150000 Total energy: -1838.375357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.375357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.301533 (E_RNA) where: Base-Base interactions energy: -1181.384 where: short stacking energy: -528.769 Base-Backbone interact. energy: -2.496 local terms energy: -658.421234 where: bonds (distance) C4'-P energy: -136.202 bonds (distance) P-C4' energy: -133.334 flat angles C4'-P-C4' energy: -139.427 flat angles P-C4'-P energy: -106.477 tors. eta vs tors. theta energy: -142.982 Dist. restrs. and SS energy: 3.926 (S_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: 407 Temperature: 1.200000 Total energy: -1556.576137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.576137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.962803 (E_RNA) where: Base-Base interactions energy: -1020.690 where: short stacking energy: -458.699 Base-Backbone interact. energy: -1.124 local terms energy: -538.148434 where: bonds (distance) C4'-P energy: -95.267 bonds (distance) P-C4' energy: -107.070 flat angles C4'-P-C4' energy: -143.075 flat angles P-C4'-P energy: -71.629 tors. eta vs tors. theta energy: -121.107 Dist. restrs. and SS energy: 3.387 (S_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: 407 Temperature: 1.250000 Total energy: -1500.220598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.220598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.529930 (E_RNA) where: Base-Base interactions energy: -978.024 where: short stacking energy: -412.410 Base-Backbone interact. energy: -1.673 local terms energy: -523.833223 where: bonds (distance) C4'-P energy: -129.257 bonds (distance) P-C4' energy: -113.980 flat angles C4'-P-C4' energy: -110.547 flat angles P-C4'-P energy: -60.623 tors. eta vs tors. theta energy: -109.426 Dist. restrs. and SS energy: 3.309 (S_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: -1382.572971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.572971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.006152 (E_RNA) where: Base-Base interactions energy: -872.383 where: short stacking energy: -389.433 Base-Backbone interact. energy: 0.033 local terms energy: -515.656490 where: bonds (distance) C4'-P energy: -103.460 bonds (distance) P-C4' energy: -129.165 flat angles C4'-P-C4' energy: -124.151 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1245.036383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.036383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.396815 (E_RNA) where: Base-Base interactions energy: -804.097 where: short stacking energy: -317.898 Base-Backbone interact. energy: 2.547 local terms energy: -459.847108 where: bonds (distance) C4'-P energy: -114.045 bonds (distance) P-C4' energy: -110.470 flat angles C4'-P-C4' energy: -111.926 flat angles P-C4'-P energy: -70.343 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 16.360 (S_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: -2474.832042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.832042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.839437 (E_RNA) where: Base-Base interactions energy: -1730.212 where: short stacking energy: -696.980 Base-Backbone interact. energy: -0.295 local terms energy: -753.332461 where: bonds (distance) C4'-P energy: -138.387 bonds (distance) P-C4' energy: -137.886 flat angles C4'-P-C4' energy: -161.763 flat angles P-C4'-P energy: -95.012 tors. eta vs tors. theta energy: -220.285 Dist. restrs. and SS energy: 9.007 (S_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: 408 Temperature: 0.950000 Total energy: -2419.584268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.584268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.664974 (E_RNA) where: Base-Base interactions energy: -1672.600 where: short stacking energy: -719.743 Base-Backbone interact. energy: -5.692 local terms energy: -746.372919 where: bonds (distance) C4'-P energy: -144.385 bonds (distance) P-C4' energy: -132.719 flat angles C4'-P-C4' energy: -155.391 flat angles P-C4'-P energy: -100.841 tors. eta vs tors. theta energy: -213.037 Dist. restrs. and SS energy: 5.081 (S_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: 408 Temperature: 1.000000 Total energy: -2175.607415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.607415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.693811 (E_RNA) where: Base-Base interactions energy: -1488.999 where: short stacking energy: -626.322 Base-Backbone interact. energy: -2.591 local terms energy: -690.104235 where: bonds (distance) C4'-P energy: -123.136 bonds (distance) P-C4' energy: -124.139 flat angles C4'-P-C4' energy: -160.021 flat angles P-C4'-P energy: -96.892 tors. eta vs tors. theta energy: -185.916 Dist. restrs. and SS energy: 6.086 (S_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: 408 Temperature: 1.050000 Total energy: -2118.069216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.069216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.854907 (E_RNA) where: Base-Base interactions energy: -1423.566 where: short stacking energy: -608.966 Base-Backbone interact. energy: -4.556 local terms energy: -693.733081 where: bonds (distance) C4'-P energy: -124.500 bonds (distance) P-C4' energy: -133.075 flat angles C4'-P-C4' energy: -144.517 flat angles P-C4'-P energy: -103.408 tors. eta vs tors. theta energy: -188.233 Dist. restrs. and SS energy: 3.786 (S_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: 408 Temperature: 1.100000 Total energy: -2017.094293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.094293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.848348 (E_RNA) where: Base-Base interactions energy: -1368.334 where: short stacking energy: -576.336 Base-Backbone interact. energy: 2.722 local terms energy: -653.235548 where: bonds (distance) C4'-P energy: -119.025 bonds (distance) P-C4' energy: -133.354 flat angles C4'-P-C4' energy: -139.398 flat angles P-C4'-P energy: -85.182 tors. eta vs tors. theta energy: -176.276 Dist. restrs. and SS energy: 1.754 (S_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: 408 Temperature: 1.150000 Total energy: -1809.970176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.970176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.097961 (E_RNA) where: Base-Base interactions energy: -1196.062 where: short stacking energy: -518.436 Base-Backbone interact. energy: 2.024 local terms energy: -617.059749 where: bonds (distance) C4'-P energy: -123.785 bonds (distance) P-C4' energy: -127.114 flat angles C4'-P-C4' energy: -132.493 flat angles P-C4'-P energy: -76.786 tors. eta vs tors. theta energy: -156.882 Dist. restrs. and SS energy: 1.128 (S_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: 408 Temperature: 1.200000 Total energy: -1569.736699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.736699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.733101 (E_RNA) where: Base-Base interactions energy: -1021.058 where: short stacking energy: -452.926 Base-Backbone interact. energy: -2.654 local terms energy: -548.021393 where: bonds (distance) C4'-P energy: -104.027 bonds (distance) P-C4' energy: -112.745 flat angles C4'-P-C4' energy: -119.297 flat angles P-C4'-P energy: -89.043 tors. eta vs tors. theta energy: -122.909 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1495.344785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.344785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.803312 (E_RNA) where: Base-Base interactions energy: -968.081 where: short stacking energy: -412.279 Base-Backbone interact. energy: -2.765 local terms energy: -527.957306 where: bonds (distance) C4'-P energy: -115.698 bonds (distance) P-C4' energy: -104.921 flat angles C4'-P-C4' energy: -116.794 flat angles P-C4'-P energy: -77.802 tors. eta vs tors. theta energy: -112.742 Dist. restrs. and SS energy: 3.459 (S_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: -1304.719682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.719682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.066131 (E_RNA) where: Base-Base interactions energy: -858.224 where: short stacking energy: -354.129 Base-Backbone interact. energy: -1.268 local terms energy: -463.574088 where: bonds (distance) C4'-P energy: -108.008 bonds (distance) P-C4' energy: -128.226 flat angles C4'-P-C4' energy: -104.787 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 18.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1207.436009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.436009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.400111 (E_RNA) where: Base-Base interactions energy: -774.214 where: short stacking energy: -306.106 Base-Backbone interact. energy: 7.185 local terms energy: -451.371239 where: bonds (distance) C4'-P energy: -114.055 bonds (distance) P-C4' energy: -105.351 flat angles C4'-P-C4' energy: -111.878 flat angles P-C4'-P energy: -72.420 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 10.964 (S_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: -2470.303224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.303224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.687947 (E_RNA) where: Base-Base interactions energy: -1699.460 where: short stacking energy: -699.807 Base-Backbone interact. energy: -6.387 local terms energy: -775.840430 where: bonds (distance) C4'-P energy: -144.492 bonds (distance) P-C4' energy: -145.821 flat angles C4'-P-C4' energy: -168.973 flat angles P-C4'-P energy: -96.146 tors. eta vs tors. theta energy: -220.409 Dist. restrs. and SS energy: 11.385 (S_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: -2415.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.163291 (E_RNA) where: Base-Base interactions energy: -1673.262 where: short stacking energy: -708.362 Base-Backbone interact. energy: -2.933 local terms energy: -742.968416 where: bonds (distance) C4'-P energy: -116.936 bonds (distance) P-C4' energy: -134.079 flat angles C4'-P-C4' energy: -152.053 flat angles P-C4'-P energy: -111.152 tors. eta vs tors. theta energy: -228.748 Dist. restrs. and SS energy: 3.865 (S_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: 409 Temperature: 1.000000 Total energy: -2196.140804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.140804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.558510 (E_RNA) where: Base-Base interactions energy: -1499.420 where: short stacking energy: -628.404 Base-Backbone interact. energy: 3.573 local terms energy: -706.711018 where: bonds (distance) C4'-P energy: -116.724 bonds (distance) P-C4' energy: -131.311 flat angles C4'-P-C4' energy: -159.602 flat angles P-C4'-P energy: -101.218 tors. eta vs tors. theta energy: -197.856 Dist. restrs. and SS energy: 6.418 (S_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: 409 Temperature: 1.050000 Total energy: -2122.103279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.103279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.679028 (E_RNA) where: Base-Base interactions energy: -1442.964 where: short stacking energy: -624.541 Base-Backbone interact. energy: 2.545 local terms energy: -687.260687 where: bonds (distance) C4'-P energy: -122.723 bonds (distance) P-C4' energy: -128.219 flat angles C4'-P-C4' energy: -146.764 flat angles P-C4'-P energy: -95.348 tors. eta vs tors. theta energy: -194.207 Dist. restrs. and SS energy: 5.576 (S_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: 409 Temperature: 1.100000 Total energy: -2081.040940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.040940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.090970 (E_RNA) where: Base-Base interactions energy: -1409.252 where: short stacking energy: -591.948 Base-Backbone interact. energy: -2.338 local terms energy: -671.500844 where: bonds (distance) C4'-P energy: -121.453 bonds (distance) P-C4' energy: -135.233 flat angles C4'-P-C4' energy: -138.902 flat angles P-C4'-P energy: -93.047 tors. eta vs tors. theta energy: -182.866 Dist. restrs. and SS energy: 2.050 (S_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: 409 Temperature: 1.150000 Total energy: -1835.483873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.483873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.771072 (E_RNA) where: Base-Base interactions energy: -1256.276 where: short stacking energy: -525.444 Base-Backbone interact. energy: -3.531 local terms energy: -578.964360 where: bonds (distance) C4'-P energy: -103.904 bonds (distance) P-C4' energy: -111.662 flat angles C4'-P-C4' energy: -139.932 flat angles P-C4'-P energy: -83.881 tors. eta vs tors. theta energy: -139.585 Dist. restrs. and SS energy: 3.287 (S_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: 409 Temperature: 1.200000 Total energy: -1558.574027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.574027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.456623 (E_RNA) where: Base-Base interactions energy: -1034.517 where: short stacking energy: -428.190 Base-Backbone interact. energy: 2.232 local terms energy: -528.171853 where: bonds (distance) C4'-P energy: -93.251 bonds (distance) P-C4' energy: -105.722 flat angles C4'-P-C4' energy: -133.612 flat angles P-C4'-P energy: -79.840 tors. eta vs tors. theta energy: -115.747 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1483.238194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.238194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.362784 (E_RNA) where: Base-Base interactions energy: -932.443 where: short stacking energy: -426.277 Base-Backbone interact. energy: 0.148 local terms energy: -555.067011 where: bonds (distance) C4'-P energy: -110.666 bonds (distance) P-C4' energy: -119.730 flat angles C4'-P-C4' energy: -133.030 flat angles P-C4'-P energy: -91.303 tors. eta vs tors. theta energy: -100.338 Dist. restrs. and SS energy: 4.125 (S_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: -1366.045087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.045087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.078132 (E_RNA) where: Base-Base interactions energy: -903.003 where: short stacking energy: -386.148 Base-Backbone interact. energy: -6.239 local terms energy: -465.836209 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -114.377 flat angles C4'-P-C4' energy: -108.175 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -80.878 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1193.579890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.579890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.651806 (E_RNA) where: Base-Base interactions energy: -769.201 where: short stacking energy: -355.160 Base-Backbone interact. energy: -2.301 local terms energy: -445.149909 where: bonds (distance) C4'-P energy: -96.937 bonds (distance) P-C4' energy: -107.764 flat angles C4'-P-C4' energy: -110.090 flat angles P-C4'-P energy: -77.543 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 23.072 (S_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: -2501.807593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.807593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.150799 (E_RNA) where: Base-Base interactions energy: -1748.261 where: short stacking energy: -690.048 Base-Backbone interact. energy: -7.129 local terms energy: -756.760612 where: bonds (distance) C4'-P energy: -138.457 bonds (distance) P-C4' energy: -136.854 flat angles C4'-P-C4' energy: -167.488 flat angles P-C4'-P energy: -96.138 tors. eta vs tors. theta energy: -217.824 Dist. restrs. and SS energy: 10.343 (S_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: -2420.624756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.624756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.984080 (E_RNA) where: Base-Base interactions energy: -1685.904 where: short stacking energy: -702.678 Base-Backbone interact. energy: -8.615 local terms energy: -729.465649 where: bonds (distance) C4'-P energy: -134.726 bonds (distance) P-C4' energy: -122.540 flat angles C4'-P-C4' energy: -161.497 flat angles P-C4'-P energy: -100.828 tors. eta vs tors. theta energy: -209.875 Dist. restrs. and SS energy: 3.359 (S_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: 410 Temperature: 1.000000 Total energy: -2198.058071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.058071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.625046 (E_RNA) where: Base-Base interactions energy: -1518.959 where: short stacking energy: -661.526 Base-Backbone interact. energy: -1.871 local terms energy: -683.794862 where: bonds (distance) C4'-P energy: -109.710 bonds (distance) P-C4' energy: -146.163 flat angles C4'-P-C4' energy: -133.264 flat angles P-C4'-P energy: -94.724 tors. eta vs tors. theta energy: -199.933 Dist. restrs. and SS energy: 6.567 (S_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: 410 Temperature: 1.050000 Total energy: -2088.799448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.799448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.856380 (E_RNA) where: Base-Base interactions energy: -1400.442 where: short stacking energy: -622.061 Base-Backbone interact. energy: -4.256 local terms energy: -689.158535 where: bonds (distance) C4'-P energy: -117.563 bonds (distance) P-C4' energy: -133.854 flat angles C4'-P-C4' energy: -151.794 flat angles P-C4'-P energy: -94.435 tors. eta vs tors. theta energy: -191.513 Dist. restrs. and SS energy: 5.057 (S_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: 410 Temperature: 1.100000 Total energy: -2041.950172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.950172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.356206 (E_RNA) where: Base-Base interactions energy: -1394.423 where: short stacking energy: -564.062 Base-Backbone interact. energy: -3.231 local terms energy: -645.702027 where: bonds (distance) C4'-P energy: -134.216 bonds (distance) P-C4' energy: -120.361 flat angles C4'-P-C4' energy: -138.766 flat angles P-C4'-P energy: -82.449 tors. eta vs tors. theta energy: -169.909 Dist. restrs. and SS energy: 1.406 (S_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: 410 Temperature: 1.150000 Total energy: -1864.110539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.110539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.385534 (E_RNA) where: Base-Base interactions energy: -1249.220 where: short stacking energy: -549.820 Base-Backbone interact. energy: -3.981 local terms energy: -612.184577 where: bonds (distance) C4'-P energy: -106.970 bonds (distance) P-C4' energy: -111.761 flat angles C4'-P-C4' energy: -137.724 flat angles P-C4'-P energy: -84.505 tors. eta vs tors. theta energy: -171.225 Dist. restrs. and SS energy: 1.275 (S_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: 410 Temperature: 1.200000 Total energy: -1603.302936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.302936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.042647 (E_RNA) where: Base-Base interactions energy: -1028.041 where: short stacking energy: -457.965 Base-Backbone interact. energy: -2.382 local terms energy: -576.619572 where: bonds (distance) C4'-P energy: -133.486 bonds (distance) P-C4' energy: -116.011 flat angles C4'-P-C4' energy: -121.919 flat angles P-C4'-P energy: -85.060 tors. eta vs tors. theta energy: -120.144 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1481.354896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.354896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.152816 (E_RNA) where: Base-Base interactions energy: -983.184 where: short stacking energy: -435.109 Base-Backbone interact. energy: 2.290 local terms energy: -507.258777 where: bonds (distance) C4'-P energy: -96.730 bonds (distance) P-C4' energy: -131.007 flat angles C4'-P-C4' energy: -104.874 flat angles P-C4'-P energy: -77.136 tors. eta vs tors. theta energy: -97.511 Dist. restrs. and SS energy: 6.798 (S_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: -1380.117275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.117275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.429196 (E_RNA) where: Base-Base interactions energy: -891.099 where: short stacking energy: -380.366 Base-Backbone interact. energy: 0.141 local terms energy: -501.471612 where: bonds (distance) C4'-P energy: -108.032 bonds (distance) P-C4' energy: -123.438 flat angles C4'-P-C4' energy: -112.701 flat angles P-C4'-P energy: -80.062 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: 12.312 (S_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: 410 Temperature: 1.350000 Total energy: -1166.339590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.339590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.343005 (E_RNA) where: Base-Base interactions energy: -753.028 where: short stacking energy: -308.681 Base-Backbone interact. energy: -0.285 local terms energy: -434.029866 where: bonds (distance) C4'-P energy: -96.918 bonds (distance) P-C4' energy: -105.088 flat angles C4'-P-C4' energy: -112.114 flat angles P-C4'-P energy: -62.000 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 21.003 (S_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: -2473.993062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.993062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.483170 (E_RNA) where: Base-Base interactions energy: -1722.219 where: short stacking energy: -705.974 Base-Backbone interact. energy: -3.859 local terms energy: -757.404765 where: bonds (distance) C4'-P energy: -140.419 bonds (distance) P-C4' energy: -138.037 flat angles C4'-P-C4' energy: -162.347 flat angles P-C4'-P energy: -99.927 tors. eta vs tors. theta energy: -216.673 Dist. restrs. and SS energy: 9.490 (S_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: 411 Temperature: 0.950000 Total energy: -2388.774114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.774114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.662716 (E_RNA) where: Base-Base interactions energy: -1650.069 where: short stacking energy: -693.725 Base-Backbone interact. energy: 3.726 local terms energy: -747.318970 where: bonds (distance) C4'-P energy: -126.429 bonds (distance) P-C4' energy: -143.080 flat angles C4'-P-C4' energy: -161.895 flat angles P-C4'-P energy: -104.813 tors. eta vs tors. theta energy: -211.102 Dist. restrs. and SS energy: 4.889 (S_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: 411 Temperature: 1.000000 Total energy: -2186.894048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.894048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.309400 (E_RNA) where: Base-Base interactions energy: -1468.734 where: short stacking energy: -636.471 Base-Backbone interact. energy: -2.149 local terms energy: -722.426031 where: bonds (distance) C4'-P energy: -131.658 bonds (distance) P-C4' energy: -132.252 flat angles C4'-P-C4' energy: -159.593 flat angles P-C4'-P energy: -99.367 tors. eta vs tors. theta energy: -199.556 Dist. restrs. and SS energy: 6.415 (S_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: 411 Temperature: 1.050000 Total energy: -2105.618846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.618846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.778033 (E_RNA) where: Base-Base interactions energy: -1432.566 where: short stacking energy: -609.120 Base-Backbone interact. energy: -3.994 local terms energy: -672.218161 where: bonds (distance) C4'-P energy: -125.514 bonds (distance) P-C4' energy: -126.160 flat angles C4'-P-C4' energy: -139.042 flat angles P-C4'-P energy: -100.151 tors. eta vs tors. theta energy: -181.351 Dist. restrs. and SS energy: 3.159 (S_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: 411 Temperature: 1.100000 Total energy: -2027.762283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.762283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.321463 (E_RNA) where: Base-Base interactions energy: -1359.810 where: short stacking energy: -562.499 Base-Backbone interact. energy: -0.974 local terms energy: -669.538046 where: bonds (distance) C4'-P energy: -123.550 bonds (distance) P-C4' energy: -148.463 flat angles C4'-P-C4' energy: -142.891 flat angles P-C4'-P energy: -84.369 tors. eta vs tors. theta energy: -170.264 Dist. restrs. and SS energy: 2.559 (S_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: -1847.539503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.539503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.018295 (E_RNA) where: Base-Base interactions energy: -1234.668 where: short stacking energy: -534.577 Base-Backbone interact. energy: -2.526 local terms energy: -612.824892 where: bonds (distance) C4'-P energy: -118.015 bonds (distance) P-C4' energy: -115.744 flat angles C4'-P-C4' energy: -139.589 flat angles P-C4'-P energy: -81.497 tors. eta vs tors. theta energy: -157.979 Dist. restrs. and SS energy: 2.479 (S_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: 411 Temperature: 1.200000 Total energy: -1649.767057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.767057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.626305 (E_RNA) where: Base-Base interactions energy: -1081.017 where: short stacking energy: -467.158 Base-Backbone interact. energy: -1.885 local terms energy: -568.723574 where: bonds (distance) C4'-P energy: -116.870 bonds (distance) P-C4' energy: -122.570 flat angles C4'-P-C4' energy: -106.765 flat angles P-C4'-P energy: -85.100 tors. eta vs tors. theta energy: -137.418 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1522.198355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.198355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.060744 (E_RNA) where: Base-Base interactions energy: -988.505 where: short stacking energy: -450.879 Base-Backbone interact. energy: 1.056 local terms energy: -543.611260 where: bonds (distance) C4'-P energy: -107.477 bonds (distance) P-C4' energy: -109.117 flat angles C4'-P-C4' energy: -131.594 flat angles P-C4'-P energy: -88.459 tors. eta vs tors. theta energy: -106.964 Dist. restrs. and SS energy: 8.862 (S_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: -1408.256866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.256866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.839051 (E_RNA) where: Base-Base interactions energy: -917.858 where: short stacking energy: -388.287 Base-Backbone interact. energy: 2.605 local terms energy: -499.585420 where: bonds (distance) C4'-P energy: -100.812 bonds (distance) P-C4' energy: -125.707 flat angles C4'-P-C4' energy: -115.665 flat angles P-C4'-P energy: -70.142 tors. eta vs tors. theta energy: -87.259 Dist. restrs. and SS energy: 6.582 (S_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: 411 Temperature: 1.350000 Total energy: -1165.141125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.141125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.102003 (E_RNA) where: Base-Base interactions energy: -719.257 where: short stacking energy: -314.794 Base-Backbone interact. energy: 1.740 local terms energy: -463.584400 where: bonds (distance) C4'-P energy: -104.067 bonds (distance) P-C4' energy: -116.162 flat angles C4'-P-C4' energy: -103.745 flat angles P-C4'-P energy: -78.312 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 15.961 (S_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: -2465.580868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.580868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.112285 (E_RNA) where: Base-Base interactions energy: -1699.354 where: short stacking energy: -701.849 Base-Backbone interact. energy: -5.126 local terms energy: -771.632531 where: bonds (distance) C4'-P energy: -139.828 bonds (distance) P-C4' energy: -147.206 flat angles C4'-P-C4' energy: -161.382 flat angles P-C4'-P energy: -107.154 tors. eta vs tors. theta energy: -216.062 Dist. restrs. and SS energy: 10.531 (S_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: 412 Temperature: 0.950000 Total energy: -2383.850283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.850283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.533376 (E_RNA) where: Base-Base interactions energy: -1662.634 where: short stacking energy: -678.247 Base-Backbone interact. energy: -8.032 local terms energy: -717.867506 where: bonds (distance) C4'-P energy: -134.539 bonds (distance) P-C4' energy: -117.671 flat angles C4'-P-C4' energy: -140.332 flat angles P-C4'-P energy: -112.136 tors. eta vs tors. theta energy: -213.188 Dist. restrs. and SS energy: 4.683 (S_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: 412 Temperature: 1.000000 Total energy: -2199.341674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.341674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.018630 (E_RNA) where: Base-Base interactions energy: -1458.457 where: short stacking energy: -660.508 Base-Backbone interact. energy: -1.703 local terms energy: -745.858696 where: bonds (distance) C4'-P energy: -149.188 bonds (distance) P-C4' energy: -143.209 flat angles C4'-P-C4' energy: -146.684 flat angles P-C4'-P energy: -98.721 tors. eta vs tors. theta energy: -208.057 Dist. restrs. and SS energy: 6.677 (S_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: 412 Temperature: 1.050000 Total energy: -2121.214295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.214295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.871671 (E_RNA) where: Base-Base interactions energy: -1414.471 where: short stacking energy: -610.296 Base-Backbone interact. energy: -3.426 local terms energy: -708.974561 where: bonds (distance) C4'-P energy: -126.929 bonds (distance) P-C4' energy: -151.358 flat angles C4'-P-C4' energy: -149.050 flat angles P-C4'-P energy: -97.155 tors. eta vs tors. theta energy: -184.482 Dist. restrs. and SS energy: 5.657 (S_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: 412 Temperature: 1.100000 Total energy: -1978.976908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.976908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.791302 (E_RNA) where: Base-Base interactions energy: -1318.143 where: short stacking energy: -577.834 Base-Backbone interact. energy: -3.743 local terms energy: -659.905228 where: bonds (distance) C4'-P energy: -121.800 bonds (distance) P-C4' energy: -126.482 flat angles C4'-P-C4' energy: -142.808 flat angles P-C4'-P energy: -96.319 tors. eta vs tors. theta energy: -172.496 Dist. restrs. and SS energy: 2.814 (S_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: 412 Temperature: 1.150000 Total energy: -1899.107498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.107498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.048159 (E_RNA) where: Base-Base interactions energy: -1259.241 where: short stacking energy: -510.582 Base-Backbone interact. energy: -3.889 local terms energy: -637.917882 where: bonds (distance) C4'-P energy: -129.439 bonds (distance) P-C4' energy: -124.019 flat angles C4'-P-C4' energy: -136.528 flat angles P-C4'-P energy: -94.218 tors. eta vs tors. theta energy: -153.714 Dist. restrs. and SS energy: 1.941 (S_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: 412 Temperature: 1.200000 Total energy: -1652.799968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.799968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.607959 (E_RNA) where: Base-Base interactions energy: -1112.576 where: short stacking energy: -480.880 Base-Backbone interact. energy: 2.210 local terms energy: -544.241561 where: bonds (distance) C4'-P energy: -121.260 bonds (distance) P-C4' energy: -117.678 flat angles C4'-P-C4' energy: -123.931 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -131.136 Dist. restrs. and SS energy: 1.808 (S_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: 412 Temperature: 1.250000 Total energy: -1590.987265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.987265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.803261 (E_RNA) where: Base-Base interactions energy: -1060.631 where: short stacking energy: -442.571 Base-Backbone interact. energy: 7.156 local terms energy: -541.328531 where: bonds (distance) C4'-P energy: -116.579 bonds (distance) P-C4' energy: -117.010 flat angles C4'-P-C4' energy: -136.719 flat angles P-C4'-P energy: -63.838 tors. eta vs tors. theta energy: -107.182 Dist. restrs. and SS energy: 3.816 (S_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: -1388.951663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.951663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.873890 (E_RNA) where: Base-Base interactions energy: -916.896 where: short stacking energy: -410.493 Base-Backbone interact. energy: 2.639 local terms energy: -476.617002 where: bonds (distance) C4'-P energy: -100.297 bonds (distance) P-C4' energy: -109.097 flat angles C4'-P-C4' energy: -111.695 flat angles P-C4'-P energy: -66.010 tors. eta vs tors. theta energy: -89.518 Dist. restrs. and SS energy: 1.922 (S_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: 412 Temperature: 1.350000 Total energy: -1191.885872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.885872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.862891 (E_RNA) where: Base-Base interactions energy: -768.376 where: short stacking energy: -323.643 Base-Backbone interact. energy: -3.926 local terms energy: -431.561561 where: bonds (distance) C4'-P energy: -87.894 bonds (distance) P-C4' energy: -105.753 flat angles C4'-P-C4' energy: -105.341 flat angles P-C4'-P energy: -72.040 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 11.977 (S_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: -2461.657305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.657305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.064226 (E_RNA) where: Base-Base interactions energy: -1704.560 where: short stacking energy: -700.055 Base-Backbone interact. energy: -2.138 local terms energy: -765.366086 where: bonds (distance) C4'-P energy: -143.611 bonds (distance) P-C4' energy: -137.585 flat angles C4'-P-C4' energy: -157.676 flat angles P-C4'-P energy: -105.955 tors. eta vs tors. theta energy: -220.539 Dist. restrs. and SS energy: 10.407 (S_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: 413 Temperature: 0.950000 Total energy: -2395.748047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.748047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.879751 (E_RNA) where: Base-Base interactions energy: -1643.658 where: short stacking energy: -686.560 Base-Backbone interact. energy: -3.309 local terms energy: -753.912681 where: bonds (distance) C4'-P energy: -121.445 bonds (distance) P-C4' energy: -143.742 flat angles C4'-P-C4' energy: -153.851 flat angles P-C4'-P energy: -109.154 tors. eta vs tors. theta energy: -225.721 Dist. restrs. and SS energy: 5.132 (S_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: 413 Temperature: 1.000000 Total energy: -2210.150048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.150048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.303929 (E_RNA) where: Base-Base interactions energy: -1509.350 where: short stacking energy: -624.533 Base-Backbone interact. energy: -2.571 local terms energy: -704.382649 where: bonds (distance) C4'-P energy: -129.602 bonds (distance) P-C4' energy: -117.866 flat angles C4'-P-C4' energy: -153.482 flat angles P-C4'-P energy: -107.572 tors. eta vs tors. theta energy: -195.861 Dist. restrs. and SS energy: 6.154 (S_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: 413 Temperature: 1.050000 Total energy: -2090.160098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.160098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.913002 (E_RNA) where: Base-Base interactions energy: -1430.196 where: short stacking energy: -614.741 Base-Backbone interact. energy: -6.462 local terms energy: -660.255048 where: bonds (distance) C4'-P energy: -118.124 bonds (distance) P-C4' energy: -124.278 flat angles C4'-P-C4' energy: -140.809 flat angles P-C4'-P energy: -100.694 tors. eta vs tors. theta energy: -176.350 Dist. restrs. and SS energy: 6.753 (S_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: 413 Temperature: 1.100000 Total energy: -1998.415841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.415841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.912440 (E_RNA) where: Base-Base interactions energy: -1349.277 where: short stacking energy: -583.523 Base-Backbone interact. energy: -2.537 local terms energy: -649.098377 where: bonds (distance) C4'-P energy: -123.487 bonds (distance) P-C4' energy: -110.639 flat angles C4'-P-C4' energy: -145.927 flat angles P-C4'-P energy: -89.463 tors. eta vs tors. theta energy: -179.583 Dist. restrs. and SS energy: 2.497 (S_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: 413 Temperature: 1.150000 Total energy: -1864.032974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.032974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.256426 (E_RNA) where: Base-Base interactions energy: -1253.885 where: short stacking energy: -542.411 Base-Backbone interact. energy: -1.182 local terms energy: -611.188985 where: bonds (distance) C4'-P energy: -128.980 bonds (distance) P-C4' energy: -131.433 flat angles C4'-P-C4' energy: -116.818 flat angles P-C4'-P energy: -82.213 tors. eta vs tors. theta energy: -151.745 Dist. restrs. and SS energy: 2.223 (S_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: 413 Temperature: 1.200000 Total energy: -1630.551191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.551191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.259530 (E_RNA) where: Base-Base interactions energy: -1068.220 where: short stacking energy: -460.084 Base-Backbone interact. energy: -1.742 local terms energy: -562.297705 where: bonds (distance) C4'-P energy: -100.060 bonds (distance) P-C4' energy: -127.963 flat angles C4'-P-C4' energy: -125.309 flat angles P-C4'-P energy: -83.106 tors. eta vs tors. theta energy: -125.860 Dist. restrs. and SS energy: 1.708 (S_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: 413 Temperature: 1.250000 Total energy: -1544.533366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.533366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.607000 (E_RNA) where: Base-Base interactions energy: -1021.363 where: short stacking energy: -422.400 Base-Backbone interact. energy: -1.229 local terms energy: -528.015277 where: bonds (distance) C4'-P energy: -97.117 bonds (distance) P-C4' energy: -118.680 flat angles C4'-P-C4' energy: -114.092 flat angles P-C4'-P energy: -87.538 tors. eta vs tors. theta energy: -110.588 Dist. restrs. and SS energy: 6.074 (S_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: -1426.003286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.003286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.061400 (E_RNA) where: Base-Base interactions energy: -913.281 where: short stacking energy: -398.423 Base-Backbone interact. energy: -0.321 local terms energy: -523.459626 where: bonds (distance) C4'-P energy: -116.711 bonds (distance) P-C4' energy: -111.747 flat angles C4'-P-C4' energy: -130.964 flat angles P-C4'-P energy: -71.598 tors. eta vs tors. theta energy: -92.440 Dist. restrs. and SS energy: 11.058 (S_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: 413 Temperature: 1.350000 Total energy: -1144.796995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.796995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.316356 (E_RNA) where: Base-Base interactions energy: -721.325 where: short stacking energy: -346.786 Base-Backbone interact. energy: 0.154 local terms energy: -444.144995 where: bonds (distance) C4'-P energy: -100.732 bonds (distance) P-C4' energy: -111.133 flat angles C4'-P-C4' energy: -87.411 flat angles P-C4'-P energy: -67.169 tors. eta vs tors. theta energy: -77.700 Dist. restrs. and SS energy: 20.519 (S_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: 414 Temperature: 0.900000 Total energy: -2456.037607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.037607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.915443 (E_RNA) where: Base-Base interactions energy: -1718.705 where: short stacking energy: -686.778 Base-Backbone interact. energy: -3.119 local terms energy: -744.091380 where: bonds (distance) C4'-P energy: -141.690 bonds (distance) P-C4' energy: -123.661 flat angles C4'-P-C4' energy: -156.252 flat angles P-C4'-P energy: -109.397 tors. eta vs tors. theta energy: -213.092 Dist. restrs. and SS energy: 9.878 (S_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: 414 Temperature: 0.950000 Total energy: -2430.116309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.116309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.011247 (E_RNA) where: Base-Base interactions energy: -1693.037 where: short stacking energy: -692.393 Base-Backbone interact. energy: -7.173 local terms energy: -734.801139 where: bonds (distance) C4'-P energy: -128.755 bonds (distance) P-C4' energy: -140.265 flat angles C4'-P-C4' energy: -155.630 flat angles P-C4'-P energy: -90.969 tors. eta vs tors. theta energy: -219.182 Dist. restrs. and SS energy: 4.895 (S_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: 414 Temperature: 1.000000 Total energy: -2183.437337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.437337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.289246 (E_RNA) where: Base-Base interactions energy: -1468.647 where: short stacking energy: -622.410 Base-Backbone interact. energy: -0.628 local terms energy: -718.013926 where: bonds (distance) C4'-P energy: -127.347 bonds (distance) P-C4' energy: -139.583 flat angles C4'-P-C4' energy: -160.282 flat angles P-C4'-P energy: -95.076 tors. eta vs tors. theta energy: -195.726 Dist. restrs. and SS energy: 3.852 (S_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: 414 Temperature: 1.050000 Total energy: -2140.352449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.352449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.864620 (E_RNA) where: Base-Base interactions energy: -1438.047 where: short stacking energy: -613.739 Base-Backbone interact. energy: -5.018 local terms energy: -701.800071 where: bonds (distance) C4'-P energy: -129.750 bonds (distance) P-C4' energy: -129.857 flat angles C4'-P-C4' energy: -141.633 flat angles P-C4'-P energy: -115.191 tors. eta vs tors. theta energy: -185.370 Dist. restrs. and SS energy: 4.512 (S_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: 414 Temperature: 1.100000 Total energy: -2018.917540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.917540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.862787 (E_RNA) where: Base-Base interactions energy: -1367.769 where: short stacking energy: -566.010 Base-Backbone interact. energy: -1.087 local terms energy: -653.006829 where: bonds (distance) C4'-P energy: -125.607 bonds (distance) P-C4' energy: -122.227 flat angles C4'-P-C4' energy: -151.415 flat angles P-C4'-P energy: -83.136 tors. eta vs tors. theta energy: -170.622 Dist. restrs. and SS energy: 2.945 (S_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: -1813.455046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.455046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.431308 (E_RNA) where: Base-Base interactions energy: -1234.036 where: short stacking energy: -515.195 Base-Backbone interact. energy: -3.459 local terms energy: -577.936701 where: bonds (distance) C4'-P energy: -119.881 bonds (distance) P-C4' energy: -114.057 flat angles C4'-P-C4' energy: -122.918 flat angles P-C4'-P energy: -76.790 tors. eta vs tors. theta energy: -144.290 Dist. restrs. and SS energy: 1.976 (S_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: 414 Temperature: 1.200000 Total energy: -1646.611910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.611910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.383165 (E_RNA) where: Base-Base interactions energy: -1077.983 where: short stacking energy: -465.975 Base-Backbone interact. energy: -0.990 local terms energy: -570.409287 where: bonds (distance) C4'-P energy: -113.139 bonds (distance) P-C4' energy: -116.397 flat angles C4'-P-C4' energy: -127.967 flat angles P-C4'-P energy: -69.783 tors. eta vs tors. theta energy: -143.124 Dist. restrs. and SS energy: 2.771 (S_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: 414 Temperature: 1.250000 Total energy: -1543.764104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.764104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.240433 (E_RNA) where: Base-Base interactions energy: -1018.077 where: short stacking energy: -434.240 Base-Backbone interact. energy: -1.582 local terms energy: -530.582098 where: bonds (distance) C4'-P energy: -105.655 bonds (distance) P-C4' energy: -111.290 flat angles C4'-P-C4' energy: -130.673 flat angles P-C4'-P energy: -78.858 tors. eta vs tors. theta energy: -104.106 Dist. restrs. and SS energy: 6.476 (S_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: -1380.525784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.525784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.680184 (E_RNA) where: Base-Base interactions energy: -852.134 where: short stacking energy: -349.351 Base-Backbone interact. energy: 2.407 local terms energy: -535.952938 where: bonds (distance) C4'-P energy: -117.297 bonds (distance) P-C4' energy: -129.690 flat angles C4'-P-C4' energy: -123.113 flat angles P-C4'-P energy: -80.724 tors. eta vs tors. theta energy: -85.130 Dist. restrs. and SS energy: 5.154 (S_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: 414 Temperature: 1.350000 Total energy: -1185.013676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.013676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.392427 (E_RNA) where: Base-Base interactions energy: -744.770 where: short stacking energy: -304.170 Base-Backbone interact. energy: -1.356 local terms energy: -460.266319 where: bonds (distance) C4'-P energy: -98.480 bonds (distance) P-C4' energy: -112.024 flat angles C4'-P-C4' energy: -118.295 flat angles P-C4'-P energy: -74.164 tors. eta vs tors. theta energy: -57.303 Dist. restrs. and SS energy: 21.379 (S_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: 415 Temperature: 0.900000 Total energy: -2488.292600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.292600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.571883 (E_RNA) where: Base-Base interactions energy: -1752.003 where: short stacking energy: -718.275 Base-Backbone interact. energy: -4.221 local terms energy: -740.347296 where: bonds (distance) C4'-P energy: -133.776 bonds (distance) P-C4' energy: -126.534 flat angles C4'-P-C4' energy: -167.231 flat angles P-C4'-P energy: -104.794 tors. eta vs tors. theta energy: -208.013 Dist. restrs. and SS energy: 8.279 (S_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: 415 Temperature: 0.950000 Total energy: -2423.685713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.685713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.080628 (E_RNA) where: Base-Base interactions energy: -1674.561 where: short stacking energy: -691.875 Base-Backbone interact. energy: -8.624 local terms energy: -743.895765 where: bonds (distance) C4'-P energy: -121.361 bonds (distance) P-C4' energy: -142.785 flat angles C4'-P-C4' energy: -151.027 flat angles P-C4'-P energy: -106.807 tors. eta vs tors. theta energy: -221.916 Dist. restrs. and SS energy: 3.395 (S_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: 415 Temperature: 1.000000 Total energy: -2176.790068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.790068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.888065 (E_RNA) where: Base-Base interactions energy: -1454.357 where: short stacking energy: -637.347 Base-Backbone interact. energy: -6.510 local terms energy: -720.020887 where: bonds (distance) C4'-P energy: -118.276 bonds (distance) P-C4' energy: -132.247 flat angles C4'-P-C4' energy: -165.831 flat angles P-C4'-P energy: -104.967 tors. eta vs tors. theta energy: -198.700 Dist. restrs. and SS energy: 4.098 (S_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: 415 Temperature: 1.050000 Total energy: -2110.051392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.051392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.800333 (E_RNA) where: Base-Base interactions energy: -1417.904 where: short stacking energy: -621.798 Base-Backbone interact. energy: -3.722 local terms energy: -695.174651 where: bonds (distance) C4'-P energy: -128.599 bonds (distance) P-C4' energy: -122.831 flat angles C4'-P-C4' energy: -146.827 flat angles P-C4'-P energy: -104.386 tors. eta vs tors. theta energy: -192.532 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1962.105855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.105855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.536559 (E_RNA) where: Base-Base interactions energy: -1310.800 where: short stacking energy: -541.769 Base-Backbone interact. energy: 8.457 local terms energy: -661.194261 where: bonds (distance) C4'-P energy: -138.445 bonds (distance) P-C4' energy: -136.899 flat angles C4'-P-C4' energy: -131.234 flat angles P-C4'-P energy: -95.405 tors. eta vs tors. theta energy: -159.211 Dist. restrs. and SS energy: 1.431 (S_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: -1829.221395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.221395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.615860 (E_RNA) where: Base-Base interactions energy: -1185.741 where: short stacking energy: -525.688 Base-Backbone interact. energy: -2.001 local terms energy: -647.874013 where: bonds (distance) C4'-P energy: -142.535 bonds (distance) P-C4' energy: -114.644 flat angles C4'-P-C4' energy: -136.714 flat angles P-C4'-P energy: -90.957 tors. eta vs tors. theta energy: -163.023 Dist. restrs. and SS energy: 6.394 (S_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: 415 Temperature: 1.200000 Total energy: -1637.245175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.245175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.237585 (E_RNA) where: Base-Base interactions energy: -1085.927 where: short stacking energy: -465.173 Base-Backbone interact. energy: 2.516 local terms energy: -556.826762 where: bonds (distance) C4'-P energy: -120.975 bonds (distance) P-C4' energy: -126.182 flat angles C4'-P-C4' energy: -118.387 flat angles P-C4'-P energy: -80.990 tors. eta vs tors. theta energy: -110.293 Dist. restrs. and SS energy: 2.992 (S_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: 415 Temperature: 1.250000 Total energy: -1514.647246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.647246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.381245 (E_RNA) where: Base-Base interactions energy: -1015.588 where: short stacking energy: -455.140 Base-Backbone interact. energy: 0.961 local terms energy: -503.754457 where: bonds (distance) C4'-P energy: -97.309 bonds (distance) P-C4' energy: -109.702 flat angles C4'-P-C4' energy: -120.204 flat angles P-C4'-P energy: -68.135 tors. eta vs tors. theta energy: -108.405 Dist. restrs. and SS energy: 3.734 (S_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: 415 Temperature: 1.300000 Total energy: -1361.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.125527 (E_RNA) where: Base-Base interactions energy: -864.611 where: short stacking energy: -344.227 Base-Backbone interact. energy: 2.764 local terms energy: -503.277900 where: bonds (distance) C4'-P energy: -99.708 bonds (distance) P-C4' energy: -116.138 flat angles C4'-P-C4' energy: -114.336 flat angles P-C4'-P energy: -77.789 tors. eta vs tors. theta energy: -95.307 Dist. restrs. and SS energy: 3.157 (S_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: 415 Temperature: 1.350000 Total energy: -1181.178081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.178081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.728045 (E_RNA) where: Base-Base interactions energy: -787.095 where: short stacking energy: -317.997 Base-Backbone interact. energy: -1.507 local terms energy: -415.126663 where: bonds (distance) C4'-P energy: -104.992 bonds (distance) P-C4' energy: -104.365 flat angles C4'-P-C4' energy: -101.654 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: 22.550 (S_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: -2473.221271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.221271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.263355 (E_RNA) where: Base-Base interactions energy: -1707.611 where: short stacking energy: -667.149 Base-Backbone interact. energy: -5.865 local terms energy: -768.787480 where: bonds (distance) C4'-P energy: -156.520 bonds (distance) P-C4' energy: -143.039 flat angles C4'-P-C4' energy: -150.945 flat angles P-C4'-P energy: -110.543 tors. eta vs tors. theta energy: -207.740 Dist. restrs. and SS energy: 9.042 (S_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: 416 Temperature: 0.950000 Total energy: -2424.199019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.199019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.785149 (E_RNA) where: Base-Base interactions energy: -1649.781 where: short stacking energy: -702.576 Base-Backbone interact. energy: -6.911 local terms energy: -771.093446 where: bonds (distance) C4'-P energy: -140.317 bonds (distance) P-C4' energy: -133.346 flat angles C4'-P-C4' energy: -164.137 flat angles P-C4'-P energy: -112.365 tors. eta vs tors. theta energy: -220.928 Dist. restrs. and SS energy: 3.586 (S_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: 416 Temperature: 1.000000 Total energy: -2217.051069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.051069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.956459 (E_RNA) where: Base-Base interactions energy: -1511.284 where: short stacking energy: -642.911 Base-Backbone interact. energy: -1.350 local terms energy: -709.321932 where: bonds (distance) C4'-P energy: -113.475 bonds (distance) P-C4' energy: -138.802 flat angles C4'-P-C4' energy: -153.229 flat angles P-C4'-P energy: -100.291 tors. eta vs tors. theta energy: -203.525 Dist. restrs. and SS energy: 4.905 (S_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: 416 Temperature: 1.050000 Total energy: -2114.995869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.995869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.647187 (E_RNA) where: Base-Base interactions energy: -1420.460 where: short stacking energy: -640.414 Base-Backbone interact. energy: -2.677 local terms energy: -698.510304 where: bonds (distance) C4'-P energy: -123.470 bonds (distance) P-C4' energy: -135.656 flat angles C4'-P-C4' energy: -156.412 flat angles P-C4'-P energy: -91.063 tors. eta vs tors. theta energy: -191.908 Dist. restrs. and SS energy: 6.651 (S_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: 416 Temperature: 1.100000 Total energy: -2027.290614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.290614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.719547 (E_RNA) where: Base-Base interactions energy: -1363.221 where: short stacking energy: -562.179 Base-Backbone interact. energy: -3.051 local terms energy: -662.447103 where: bonds (distance) C4'-P energy: -116.457 bonds (distance) P-C4' energy: -127.818 flat angles C4'-P-C4' energy: -144.710 flat angles P-C4'-P energy: -97.613 tors. eta vs tors. theta energy: -175.848 Dist. restrs. and SS energy: 1.429 (S_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: 416 Temperature: 1.150000 Total energy: -1867.913913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.913913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.334431 (E_RNA) where: Base-Base interactions energy: -1240.132 where: short stacking energy: -528.551 Base-Backbone interact. energy: -5.394 local terms energy: -624.808056 where: bonds (distance) C4'-P energy: -113.437 bonds (distance) P-C4' energy: -118.308 flat angles C4'-P-C4' energy: -137.900 flat angles P-C4'-P energy: -97.203 tors. eta vs tors. theta energy: -157.960 Dist. restrs. and SS energy: 2.421 (S_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: 416 Temperature: 1.200000 Total energy: -1711.027005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.027005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.876903 (E_RNA) where: Base-Base interactions energy: -1139.219 where: short stacking energy: -487.406 Base-Backbone interact. energy: -3.562 local terms energy: -570.095719 where: bonds (distance) C4'-P energy: -117.984 bonds (distance) P-C4' energy: -116.030 flat angles C4'-P-C4' energy: -133.030 flat angles P-C4'-P energy: -72.708 tors. eta vs tors. theta energy: -130.343 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1501.787665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.787665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.462128 (E_RNA) where: Base-Base interactions energy: -992.450 where: short stacking energy: -405.646 Base-Backbone interact. energy: 3.768 local terms energy: -515.780395 where: bonds (distance) C4'-P energy: -118.177 bonds (distance) P-C4' energy: -95.388 flat angles C4'-P-C4' energy: -129.556 flat angles P-C4'-P energy: -71.985 tors. eta vs tors. theta energy: -100.675 Dist. restrs. and SS energy: 2.674 (S_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: 416 Temperature: 1.300000 Total energy: -1408.589182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.589182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.556029 (E_RNA) where: Base-Base interactions energy: -915.757 where: short stacking energy: -402.871 Base-Backbone interact. energy: -3.554 local terms energy: -493.245190 where: bonds (distance) C4'-P energy: -109.588 bonds (distance) P-C4' energy: -116.883 flat angles C4'-P-C4' energy: -109.731 flat angles P-C4'-P energy: -65.948 tors. eta vs tors. theta energy: -91.095 Dist. restrs. and SS energy: 3.967 (S_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: 416 Temperature: 1.350000 Total energy: -1140.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.608182 (E_RNA) where: Base-Base interactions energy: -724.726 where: short stacking energy: -310.377 Base-Backbone interact. energy: -3.633 local terms energy: -429.249219 where: bonds (distance) C4'-P energy: -101.551 bonds (distance) P-C4' energy: -103.394 flat angles C4'-P-C4' energy: -105.503 flat angles P-C4'-P energy: -65.206 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 17.053 (S_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: -2493.746621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.746621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.470581 (E_RNA) where: Base-Base interactions energy: -1729.210 where: short stacking energy: -709.604 Base-Backbone interact. energy: -6.387 local terms energy: -767.873349 where: bonds (distance) C4'-P energy: -151.510 bonds (distance) P-C4' energy: -140.223 flat angles C4'-P-C4' energy: -152.536 flat angles P-C4'-P energy: -114.133 tors. eta vs tors. theta energy: -209.471 Dist. restrs. and SS energy: 9.724 (S_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: 417 Temperature: 0.950000 Total energy: -2438.211367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.211367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.522165 (E_RNA) where: Base-Base interactions energy: -1694.089 where: short stacking energy: -695.954 Base-Backbone interact. energy: -7.994 local terms energy: -739.438723 where: bonds (distance) C4'-P energy: -124.239 bonds (distance) P-C4' energy: -133.312 flat angles C4'-P-C4' energy: -150.265 flat angles P-C4'-P energy: -104.256 tors. eta vs tors. theta energy: -227.367 Dist. restrs. and SS energy: 3.311 (S_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: 417 Temperature: 1.000000 Total energy: -2170.426118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.426118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.989727 (E_RNA) where: Base-Base interactions energy: -1459.676 where: short stacking energy: -643.850 Base-Backbone interact. energy: 0.484 local terms energy: -715.797517 where: bonds (distance) C4'-P energy: -124.490 bonds (distance) P-C4' energy: -143.784 flat angles C4'-P-C4' energy: -154.901 flat angles P-C4'-P energy: -96.260 tors. eta vs tors. theta energy: -196.362 Dist. restrs. and SS energy: 4.564 (S_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: 417 Temperature: 1.050000 Total energy: -2087.407782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.407782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.422256 (E_RNA) where: Base-Base interactions energy: -1408.509 where: short stacking energy: -595.605 Base-Backbone interact. energy: -2.107 local terms energy: -684.805423 where: bonds (distance) C4'-P energy: -119.111 bonds (distance) P-C4' energy: -134.200 flat angles C4'-P-C4' energy: -155.576 flat angles P-C4'-P energy: -93.281 tors. eta vs tors. theta energy: -182.638 Dist. restrs. and SS energy: 8.014 (S_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: 417 Temperature: 1.100000 Total energy: -1987.146152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.146152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.852590 (E_RNA) where: Base-Base interactions energy: -1342.133 where: short stacking energy: -551.414 Base-Backbone interact. energy: -5.088 local terms energy: -641.631197 where: bonds (distance) C4'-P energy: -120.673 bonds (distance) P-C4' energy: -122.534 flat angles C4'-P-C4' energy: -132.063 flat angles P-C4'-P energy: -98.190 tors. eta vs tors. theta energy: -168.171 Dist. restrs. and SS energy: 1.706 (S_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: 417 Temperature: 1.150000 Total energy: -1845.476832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.476832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.484171 (E_RNA) where: Base-Base interactions energy: -1206.777 where: short stacking energy: -542.135 Base-Backbone interact. energy: -4.354 local terms energy: -638.353141 where: bonds (distance) C4'-P energy: -112.616 bonds (distance) P-C4' energy: -115.587 flat angles C4'-P-C4' energy: -146.189 flat angles P-C4'-P energy: -95.078 tors. eta vs tors. theta energy: -168.882 Dist. restrs. and SS energy: 4.007 (S_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: 417 Temperature: 1.200000 Total energy: -1729.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.047565 (E_RNA) where: Base-Base interactions energy: -1150.807 where: short stacking energy: -482.285 Base-Backbone interact. energy: 0.661 local terms energy: -582.901706 where: bonds (distance) C4'-P energy: -95.008 bonds (distance) P-C4' energy: -133.650 flat angles C4'-P-C4' energy: -134.949 flat angles P-C4'-P energy: -85.957 tors. eta vs tors. theta energy: -133.337 Dist. restrs. and SS energy: 3.197 (S_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: -1479.841432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.841432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.928978 (E_RNA) where: Base-Base interactions energy: -962.930 where: short stacking energy: -427.957 Base-Backbone interact. energy: -1.080 local terms energy: -521.919436 where: bonds (distance) C4'-P energy: -84.582 bonds (distance) P-C4' energy: -114.613 flat angles C4'-P-C4' energy: -119.470 flat angles P-C4'-P energy: -87.583 tors. eta vs tors. theta energy: -115.672 Dist. restrs. and SS energy: 6.088 (S_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: 417 Temperature: 1.300000 Total energy: -1413.336003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.336003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.595093 (E_RNA) where: Base-Base interactions energy: -943.317 where: short stacking energy: -374.341 Base-Backbone interact. energy: -2.160 local terms energy: -472.118583 where: bonds (distance) C4'-P energy: -96.523 bonds (distance) P-C4' energy: -115.273 flat angles C4'-P-C4' energy: -112.390 flat angles P-C4'-P energy: -64.836 tors. eta vs tors. theta energy: -83.096 Dist. restrs. and SS energy: 4.259 (S_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: 417 Temperature: 1.350000 Total energy: -1150.299503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.299503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.229351 (E_RNA) where: Base-Base interactions energy: -733.812 where: short stacking energy: -298.894 Base-Backbone interact. energy: 2.361 local terms energy: -444.778529 where: bonds (distance) C4'-P energy: -108.095 bonds (distance) P-C4' energy: -108.514 flat angles C4'-P-C4' energy: -104.150 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 25.930 (S_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: -2454.644046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.526062 (E_RNA) where: Base-Base interactions energy: -1726.362 where: short stacking energy: -702.228 Base-Backbone interact. energy: -1.109 local terms energy: -735.055259 where: bonds (distance) C4'-P energy: -145.731 bonds (distance) P-C4' energy: -137.910 flat angles C4'-P-C4' energy: -152.987 flat angles P-C4'-P energy: -94.487 tors. eta vs tors. theta energy: -203.939 Dist. restrs. and SS energy: 7.882 (S_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: 418 Temperature: 0.950000 Total energy: -2437.522345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.522345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.269019 (E_RNA) where: Base-Base interactions energy: -1696.162 where: short stacking energy: -694.567 Base-Backbone interact. energy: -6.945 local terms energy: -739.162722 where: bonds (distance) C4'-P energy: -123.520 bonds (distance) P-C4' energy: -142.280 flat angles C4'-P-C4' energy: -140.252 flat angles P-C4'-P energy: -108.300 tors. eta vs tors. theta energy: -224.811 Dist. restrs. and SS energy: 4.747 (S_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: 418 Temperature: 1.000000 Total energy: -2182.255029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.255029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.169832 (E_RNA) where: Base-Base interactions energy: -1470.792 where: short stacking energy: -656.127 Base-Backbone interact. energy: -4.850 local terms energy: -713.528220 where: bonds (distance) C4'-P energy: -115.467 bonds (distance) P-C4' energy: -129.519 flat angles C4'-P-C4' energy: -151.552 flat angles P-C4'-P energy: -110.936 tors. eta vs tors. theta energy: -206.055 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2116.284478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.284478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.820163 (E_RNA) where: Base-Base interactions energy: -1437.190 where: short stacking energy: -611.563 Base-Backbone interact. energy: -4.451 local terms energy: -679.178393 where: bonds (distance) C4'-P energy: -131.522 bonds (distance) P-C4' energy: -129.897 flat angles C4'-P-C4' energy: -152.599 flat angles P-C4'-P energy: -84.435 tors. eta vs tors. theta energy: -180.726 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1997.719456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.719456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.032568 (E_RNA) where: Base-Base interactions energy: -1370.920 where: short stacking energy: -591.577 Base-Backbone interact. energy: -0.313 local terms energy: -628.799958 where: bonds (distance) C4'-P energy: -117.663 bonds (distance) P-C4' energy: -133.875 flat angles C4'-P-C4' energy: -123.438 flat angles P-C4'-P energy: -79.926 tors. eta vs tors. theta energy: -173.899 Dist. restrs. and SS energy: 2.313 (S_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: 418 Temperature: 1.150000 Total energy: -1870.875294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.875294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.126911 (E_RNA) where: Base-Base interactions energy: -1242.593 where: short stacking energy: -553.057 Base-Backbone interact. energy: 3.679 local terms energy: -635.212934 where: bonds (distance) C4'-P energy: -127.217 bonds (distance) P-C4' energy: -120.429 flat angles C4'-P-C4' energy: -135.247 flat angles P-C4'-P energy: -82.366 tors. eta vs tors. theta energy: -169.955 Dist. restrs. and SS energy: 3.252 (S_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: 418 Temperature: 1.200000 Total energy: -1719.764247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.764247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.961948 (E_RNA) where: Base-Base interactions energy: -1159.744 where: short stacking energy: -469.238 Base-Backbone interact. energy: 0.724 local terms energy: -561.941793 where: bonds (distance) C4'-P energy: -105.368 bonds (distance) P-C4' energy: -113.704 flat angles C4'-P-C4' energy: -125.217 flat angles P-C4'-P energy: -95.905 tors. eta vs tors. theta energy: -121.748 Dist. restrs. and SS energy: 1.198 (S_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: 418 Temperature: 1.250000 Total energy: -1496.637452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.637452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.591887 (E_RNA) where: Base-Base interactions energy: -1002.254 where: short stacking energy: -425.887 Base-Backbone interact. energy: 0.918 local terms energy: -506.256126 where: bonds (distance) C4'-P energy: -123.109 bonds (distance) P-C4' energy: -112.939 flat angles C4'-P-C4' energy: -118.672 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -103.806 Dist. restrs. and SS energy: 10.954 (S_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: 418 Temperature: 1.300000 Total energy: -1389.994836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.994836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.626801 (E_RNA) where: Base-Base interactions energy: -908.504 where: short stacking energy: -371.624 Base-Backbone interact. energy: -3.526 local terms energy: -487.596844 where: bonds (distance) C4'-P energy: -100.812 bonds (distance) P-C4' energy: -127.853 flat angles C4'-P-C4' energy: -106.568 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -87.261 Dist. restrs. and SS energy: 9.632 (S_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: 418 Temperature: 1.350000 Total energy: -1143.109446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.109446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.454387 (E_RNA) where: Base-Base interactions energy: -775.695 where: short stacking energy: -340.610 Base-Backbone interact. energy: 0.029 local terms energy: -394.787597 where: bonds (distance) C4'-P energy: -112.283 bonds (distance) P-C4' energy: -92.936 flat angles C4'-P-C4' energy: -102.195 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 27.345 (S_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: -2479.586233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.586233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.065176 (E_RNA) where: Base-Base interactions energy: -1733.077 where: short stacking energy: -670.267 Base-Backbone interact. energy: -2.240 local terms energy: -753.748351 where: bonds (distance) C4'-P energy: -145.788 bonds (distance) P-C4' energy: -140.649 flat angles C4'-P-C4' energy: -160.076 flat angles P-C4'-P energy: -104.322 tors. eta vs tors. theta energy: -202.913 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2442.359089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.359089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.007941 (E_RNA) where: Base-Base interactions energy: -1678.752 where: short stacking energy: -713.565 Base-Backbone interact. energy: -8.715 local terms energy: -759.540759 where: bonds (distance) C4'-P energy: -132.586 bonds (distance) P-C4' energy: -127.183 flat angles C4'-P-C4' energy: -152.494 flat angles P-C4'-P energy: -112.273 tors. eta vs tors. theta energy: -235.005 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2191.156339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.156339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.823968 (E_RNA) where: Base-Base interactions energy: -1499.816 where: short stacking energy: -659.853 Base-Backbone interact. energy: -0.295 local terms energy: -697.713065 where: bonds (distance) C4'-P energy: -113.811 bonds (distance) P-C4' energy: -139.482 flat angles C4'-P-C4' energy: -148.100 flat angles P-C4'-P energy: -88.993 tors. eta vs tors. theta energy: -207.327 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2119.161601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.161601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.335655 (E_RNA) where: Base-Base interactions energy: -1424.648 where: short stacking energy: -611.249 Base-Backbone interact. energy: -1.879 local terms energy: -696.808691 where: bonds (distance) C4'-P energy: -121.110 bonds (distance) P-C4' energy: -138.564 flat angles C4'-P-C4' energy: -136.722 flat angles P-C4'-P energy: -101.793 tors. eta vs tors. theta energy: -198.621 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1979.510940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.143107 (E_RNA) where: Base-Base interactions energy: -1365.701 where: short stacking energy: -579.064 Base-Backbone interact. energy: -2.231 local terms energy: -613.211677 where: bonds (distance) C4'-P energy: -114.489 bonds (distance) P-C4' energy: -123.045 flat angles C4'-P-C4' energy: -132.687 flat angles P-C4'-P energy: -74.082 tors. eta vs tors. theta energy: -168.908 Dist. restrs. and SS energy: 1.632 (S_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: 419 Temperature: 1.150000 Total energy: -1844.172787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.172787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.361390 (E_RNA) where: Base-Base interactions energy: -1259.574 where: short stacking energy: -507.216 Base-Backbone interact. energy: -2.674 local terms energy: -583.113101 where: bonds (distance) C4'-P energy: -112.065 bonds (distance) P-C4' energy: -94.840 flat angles C4'-P-C4' energy: -137.115 flat angles P-C4'-P energy: -86.324 tors. eta vs tors. theta energy: -152.769 Dist. restrs. and SS energy: 1.189 (S_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: 419 Temperature: 1.200000 Total energy: -1701.775011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.775011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.817979 (E_RNA) where: Base-Base interactions energy: -1125.896 where: short stacking energy: -482.852 Base-Backbone interact. energy: -1.874 local terms energy: -576.047885 where: bonds (distance) C4'-P energy: -116.171 bonds (distance) P-C4' energy: -131.096 flat angles C4'-P-C4' energy: -122.057 flat angles P-C4'-P energy: -68.301 tors. eta vs tors. theta energy: -138.422 Dist. restrs. and SS energy: 2.043 (S_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: 419 Temperature: 1.250000 Total energy: -1535.076884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.076884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.020316 (E_RNA) where: Base-Base interactions energy: -962.906 where: short stacking energy: -438.577 Base-Backbone interact. energy: 0.514 local terms energy: -576.628916 where: bonds (distance) C4'-P energy: -115.310 bonds (distance) P-C4' energy: -138.420 flat angles C4'-P-C4' energy: -116.419 flat angles P-C4'-P energy: -79.422 tors. eta vs tors. theta energy: -127.058 Dist. restrs. and SS energy: 3.943 (S_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: 419 Temperature: 1.300000 Total energy: -1423.951574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.951574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.146496 (E_RNA) where: Base-Base interactions energy: -918.113 where: short stacking energy: -415.235 Base-Backbone interact. energy: -3.265 local terms energy: -508.768260 where: bonds (distance) C4'-P energy: -107.309 bonds (distance) P-C4' energy: -125.375 flat angles C4'-P-C4' energy: -123.676 flat angles P-C4'-P energy: -62.030 tors. eta vs tors. theta energy: -90.379 Dist. restrs. and SS energy: 6.195 (S_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: 419 Temperature: 1.350000 Total energy: -1153.377070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.377070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.240711 (E_RNA) where: Base-Base interactions energy: -770.904 where: short stacking energy: -314.649 Base-Backbone interact. energy: 1.627 local terms energy: -406.963770 where: bonds (distance) C4'-P energy: -101.791 bonds (distance) P-C4' energy: -110.553 flat angles C4'-P-C4' energy: -108.829 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 22.864 (S_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: -2480.715231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.715231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.726366 (E_RNA) where: Base-Base interactions energy: -1709.545 where: short stacking energy: -705.015 Base-Backbone interact. energy: -4.776 local terms energy: -774.404895 where: bonds (distance) C4'-P energy: -136.052 bonds (distance) P-C4' energy: -145.563 flat angles C4'-P-C4' energy: -163.904 flat angles P-C4'-P energy: -114.277 tors. eta vs tors. theta energy: -214.609 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2438.341194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.341194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.733451 (E_RNA) where: Base-Base interactions energy: -1669.506 where: short stacking energy: -701.701 Base-Backbone interact. energy: -8.066 local terms energy: -766.161499 where: bonds (distance) C4'-P energy: -135.176 bonds (distance) P-C4' energy: -141.168 flat angles C4'-P-C4' energy: -161.290 flat angles P-C4'-P energy: -105.969 tors. eta vs tors. theta energy: -222.558 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2187.868809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.868809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.704331 (E_RNA) where: Base-Base interactions energy: -1483.282 where: short stacking energy: -650.395 Base-Backbone interact. energy: -4.506 local terms energy: -705.916699 where: bonds (distance) C4'-P energy: -126.790 bonds (distance) P-C4' energy: -131.292 flat angles C4'-P-C4' energy: -139.213 flat angles P-C4'-P energy: -101.367 tors. eta vs tors. theta energy: -207.255 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2168.056977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.056977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.392216 (E_RNA) where: Base-Base interactions energy: -1481.807 where: short stacking energy: -613.974 Base-Backbone interact. energy: -2.746 local terms energy: -686.838662 where: bonds (distance) C4'-P energy: -126.038 bonds (distance) P-C4' energy: -138.531 flat angles C4'-P-C4' energy: -142.219 flat angles P-C4'-P energy: -85.083 tors. eta vs tors. theta energy: -194.968 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1956.476851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.476851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.720543 (E_RNA) where: Base-Base interactions energy: -1362.878 where: short stacking energy: -585.768 Base-Backbone interact. energy: 1.913 local terms energy: -596.755329 where: bonds (distance) C4'-P energy: -113.208 bonds (distance) P-C4' energy: -128.129 flat angles C4'-P-C4' energy: -129.418 flat angles P-C4'-P energy: -67.358 tors. eta vs tors. theta energy: -158.642 Dist. restrs. and SS energy: 1.244 (S_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: 420 Temperature: 1.150000 Total energy: -1760.237059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.237059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.580056 (E_RNA) where: Base-Base interactions energy: -1174.225 where: short stacking energy: -510.491 Base-Backbone interact. energy: -2.644 local terms energy: -585.710676 where: bonds (distance) C4'-P energy: -112.415 bonds (distance) P-C4' energy: -130.792 flat angles C4'-P-C4' energy: -130.249 flat angles P-C4'-P energy: -74.864 tors. eta vs tors. theta energy: -137.392 Dist. restrs. and SS energy: 2.343 (S_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: 420 Temperature: 1.200000 Total energy: -1757.725068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.725068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.861014 (E_RNA) where: Base-Base interactions energy: -1198.992 where: short stacking energy: -513.844 Base-Backbone interact. energy: -0.578 local terms energy: -559.290964 where: bonds (distance) C4'-P energy: -108.084 bonds (distance) P-C4' energy: -108.530 flat angles C4'-P-C4' energy: -110.867 flat angles P-C4'-P energy: -86.003 tors. eta vs tors. theta energy: -145.807 Dist. restrs. and SS energy: 1.136 (S_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: 420 Temperature: 1.250000 Total energy: -1504.139981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.139981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.757714 (E_RNA) where: Base-Base interactions energy: -961.675 where: short stacking energy: -428.780 Base-Backbone interact. energy: -1.896 local terms energy: -549.186515 where: bonds (distance) C4'-P energy: -107.592 bonds (distance) P-C4' energy: -132.367 flat angles C4'-P-C4' energy: -137.147 flat angles P-C4'-P energy: -67.023 tors. eta vs tors. theta energy: -105.057 Dist. restrs. and SS energy: 8.618 (S_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: 420 Temperature: 1.300000 Total energy: -1356.317147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.317147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.155132 (E_RNA) where: Base-Base interactions energy: -874.432 where: short stacking energy: -389.660 Base-Backbone interact. energy: -0.323 local terms energy: -489.399914 where: bonds (distance) C4'-P energy: -116.017 bonds (distance) P-C4' energy: -99.331 flat angles C4'-P-C4' energy: -111.807 flat angles P-C4'-P energy: -60.857 tors. eta vs tors. theta energy: -101.387 Dist. restrs. and SS energy: 7.838 (S_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: 420 Temperature: 1.350000 Total energy: -1179.120908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.120908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.741858 (E_RNA) where: Base-Base interactions energy: -760.770 where: short stacking energy: -313.227 Base-Backbone interact. energy: -2.624 local terms energy: -430.347490 where: bonds (distance) C4'-P energy: -118.778 bonds (distance) P-C4' energy: -107.025 flat angles C4'-P-C4' energy: -74.341 flat angles P-C4'-P energy: -74.090 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 14.621 (S_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: -2469.249668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.249668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.818513 (E_RNA) where: Base-Base interactions energy: -1759.491 where: short stacking energy: -713.732 Base-Backbone interact. energy: 2.609 local terms energy: -719.937352 where: bonds (distance) C4'-P energy: -126.651 bonds (distance) P-C4' energy: -138.119 flat angles C4'-P-C4' energy: -156.301 flat angles P-C4'-P energy: -77.848 tors. eta vs tors. theta energy: -221.018 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2420.055154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.055154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.396473 (E_RNA) where: Base-Base interactions energy: -1692.200 where: short stacking energy: -722.024 Base-Backbone interact. energy: -8.204 local terms energy: -723.992597 where: bonds (distance) C4'-P energy: -117.382 bonds (distance) P-C4' energy: -130.161 flat angles C4'-P-C4' energy: -160.321 flat angles P-C4'-P energy: -88.128 tors. eta vs tors. theta energy: -228.001 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2244.846974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.846974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.296116 (E_RNA) where: Base-Base interactions energy: -1501.856 where: short stacking energy: -673.993 Base-Backbone interact. energy: -1.072 local terms energy: -748.368184 where: bonds (distance) C4'-P energy: -121.339 bonds (distance) P-C4' energy: -144.049 flat angles C4'-P-C4' energy: -152.166 flat angles P-C4'-P energy: -114.527 tors. eta vs tors. theta energy: -216.288 Dist. restrs. and SS energy: 6.449 (S_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: 421 Temperature: 1.050000 Total energy: -2187.884334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.884334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.567869 (E_RNA) where: Base-Base interactions energy: -1481.034 where: short stacking energy: -640.524 Base-Backbone interact. energy: -2.879 local terms energy: -708.654573 where: bonds (distance) C4'-P energy: -108.459 bonds (distance) P-C4' energy: -138.898 flat angles C4'-P-C4' energy: -158.502 flat angles P-C4'-P energy: -104.068 tors. eta vs tors. theta energy: -198.727 Dist. restrs. and SS energy: 4.684 (S_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: 421 Temperature: 1.100000 Total energy: -1937.748414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.748414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.290418 (E_RNA) where: Base-Base interactions energy: -1332.577 where: short stacking energy: -537.781 Base-Backbone interact. energy: -2.401 local terms energy: -604.312885 where: bonds (distance) C4'-P energy: -137.369 bonds (distance) P-C4' energy: -105.804 flat angles C4'-P-C4' energy: -142.805 flat angles P-C4'-P energy: -66.353 tors. eta vs tors. theta energy: -151.981 Dist. restrs. and SS energy: 1.542 (S_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: 421 Temperature: 1.150000 Total energy: -1802.677595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.677595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.841061 (E_RNA) where: Base-Base interactions energy: -1216.134 where: short stacking energy: -531.718 Base-Backbone interact. energy: -1.095 local terms energy: -589.612326 where: bonds (distance) C4'-P energy: -115.717 bonds (distance) P-C4' energy: -114.469 flat angles C4'-P-C4' energy: -131.667 flat angles P-C4'-P energy: -82.168 tors. eta vs tors. theta energy: -145.592 Dist. restrs. and SS energy: 4.163 (S_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: 421 Temperature: 1.200000 Total energy: -1721.027663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.027663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.229862 (E_RNA) where: Base-Base interactions energy: -1147.380 where: short stacking energy: -498.561 Base-Backbone interact. energy: 0.106 local terms energy: -575.955892 where: bonds (distance) C4'-P energy: -112.761 bonds (distance) P-C4' energy: -114.001 flat angles C4'-P-C4' energy: -131.675 flat angles P-C4'-P energy: -89.857 tors. eta vs tors. theta energy: -127.662 Dist. restrs. and SS energy: 2.202 (S_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: 421 Temperature: 1.250000 Total energy: -1527.753395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.753395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.616253 (E_RNA) where: Base-Base interactions energy: -1014.833 where: short stacking energy: -450.130 Base-Backbone interact. energy: 2.520 local terms energy: -518.302641 where: bonds (distance) C4'-P energy: -91.932 bonds (distance) P-C4' energy: -107.808 flat angles C4'-P-C4' energy: -128.495 flat angles P-C4'-P energy: -86.877 tors. eta vs tors. theta energy: -103.192 Dist. restrs. and SS energy: 2.863 (S_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: 421 Temperature: 1.300000 Total energy: -1357.691869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.691869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.890128 (E_RNA) where: Base-Base interactions energy: -882.836 where: short stacking energy: -372.258 Base-Backbone interact. energy: -1.341 local terms energy: -486.713838 where: bonds (distance) C4'-P energy: -130.063 bonds (distance) P-C4' energy: -104.432 flat angles C4'-P-C4' energy: -106.692 flat angles P-C4'-P energy: -66.639 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: 13.198 (S_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: 421 Temperature: 1.350000 Total energy: -1211.424127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.424127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.067742 (E_RNA) where: Base-Base interactions energy: -791.467 where: short stacking energy: -339.995 Base-Backbone interact. energy: -0.944 local terms energy: -435.657390 where: bonds (distance) C4'-P energy: -97.211 bonds (distance) P-C4' energy: -103.825 flat angles C4'-P-C4' energy: -115.882 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: 16.644 (S_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: -2456.472292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.472292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.388101 (E_RNA) where: Base-Base interactions energy: -1724.899 where: short stacking energy: -678.630 Base-Backbone interact. energy: -4.847 local terms energy: -734.642731 where: bonds (distance) C4'-P energy: -129.667 bonds (distance) P-C4' energy: -152.394 flat angles C4'-P-C4' energy: -153.809 flat angles P-C4'-P energy: -91.768 tors. eta vs tors. theta energy: -207.005 Dist. restrs. and SS energy: 7.916 (S_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: 422 Temperature: 0.950000 Total energy: -2467.638380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.638380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.138268 (E_RNA) where: Base-Base interactions energy: -1713.624 where: short stacking energy: -712.827 Base-Backbone interact. energy: -6.606 local terms energy: -751.907949 where: bonds (distance) C4'-P energy: -126.882 bonds (distance) P-C4' energy: -121.463 flat angles C4'-P-C4' energy: -165.777 flat angles P-C4'-P energy: -106.794 tors. eta vs tors. theta energy: -230.992 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2216.318510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.318510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.289512 (E_RNA) where: Base-Base interactions energy: -1491.388 where: short stacking energy: -667.976 Base-Backbone interact. energy: -0.365 local terms energy: -732.536488 where: bonds (distance) C4'-P energy: -126.219 bonds (distance) P-C4' energy: -137.553 flat angles C4'-P-C4' energy: -162.098 flat angles P-C4'-P energy: -99.817 tors. eta vs tors. theta energy: -206.850 Dist. restrs. and SS energy: 7.971 (S_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: 422 Temperature: 1.050000 Total energy: -2163.848014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.848014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.872315 (E_RNA) where: Base-Base interactions energy: -1472.975 where: short stacking energy: -660.831 Base-Backbone interact. energy: -1.984 local terms energy: -693.912700 where: bonds (distance) C4'-P energy: -125.756 bonds (distance) P-C4' energy: -115.061 flat angles C4'-P-C4' energy: -143.001 flat angles P-C4'-P energy: -104.699 tors. eta vs tors. theta energy: -205.396 Dist. restrs. and SS energy: 5.024 (S_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: 422 Temperature: 1.100000 Total energy: -1947.579013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.579013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.789376 (E_RNA) where: Base-Base interactions energy: -1317.080 where: short stacking energy: -536.863 Base-Backbone interact. energy: -2.109 local terms energy: -631.600528 where: bonds (distance) C4'-P energy: -125.153 bonds (distance) P-C4' energy: -131.835 flat angles C4'-P-C4' energy: -147.887 flat angles P-C4'-P energy: -81.600 tors. eta vs tors. theta energy: -145.126 Dist. restrs. and SS energy: 3.210 (S_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: 422 Temperature: 1.150000 Total energy: -1823.711868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.711868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.689151 (E_RNA) where: Base-Base interactions energy: -1236.423 where: short stacking energy: -532.901 Base-Backbone interact. energy: -3.305 local terms energy: -586.961452 where: bonds (distance) C4'-P energy: -125.177 bonds (distance) P-C4' energy: -122.422 flat angles C4'-P-C4' energy: -126.129 flat angles P-C4'-P energy: -68.223 tors. eta vs tors. theta energy: -145.012 Dist. restrs. and SS energy: 2.977 (S_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: 422 Temperature: 1.200000 Total energy: -1702.487236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.487236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.948875 (E_RNA) where: Base-Base interactions energy: -1101.850 where: short stacking energy: -462.831 Base-Backbone interact. energy: -3.709 local terms energy: -599.389707 where: bonds (distance) C4'-P energy: -113.542 bonds (distance) P-C4' energy: -134.011 flat angles C4'-P-C4' energy: -133.190 flat angles P-C4'-P energy: -85.366 tors. eta vs tors. theta energy: -133.280 Dist. restrs. and SS energy: 2.462 (S_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: 422 Temperature: 1.250000 Total energy: -1483.087394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.087394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.063773 (E_RNA) where: Base-Base interactions energy: -954.399 where: short stacking energy: -398.273 Base-Backbone interact. energy: -2.389 local terms energy: -528.275895 where: bonds (distance) C4'-P energy: -102.274 bonds (distance) P-C4' energy: -117.143 flat angles C4'-P-C4' energy: -135.593 flat angles P-C4'-P energy: -76.877 tors. eta vs tors. theta energy: -96.389 Dist. restrs. and SS energy: 1.976 (S_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: 422 Temperature: 1.300000 Total energy: -1361.263002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.263002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.417460 (E_RNA) where: Base-Base interactions energy: -886.047 where: short stacking energy: -370.052 Base-Backbone interact. energy: 1.839 local terms energy: -487.209616 where: bonds (distance) C4'-P energy: -100.386 bonds (distance) P-C4' energy: -124.628 flat angles C4'-P-C4' energy: -114.334 flat angles P-C4'-P energy: -73.542 tors. eta vs tors. theta energy: -74.320 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1182.736000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.736000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.342043 (E_RNA) where: Base-Base interactions energy: -791.499 where: short stacking energy: -329.550 Base-Backbone interact. energy: 1.847 local terms energy: -414.689367 where: bonds (distance) C4'-P energy: -103.689 bonds (distance) P-C4' energy: -98.281 flat angles C4'-P-C4' energy: -93.471 flat angles P-C4'-P energy: -53.997 tors. eta vs tors. theta energy: -65.251 Dist. restrs. and SS energy: 21.606 (S_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: -2478.185064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.185064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.591496 (E_RNA) where: Base-Base interactions energy: -1736.906 where: short stacking energy: -695.308 Base-Backbone interact. energy: -3.908 local terms energy: -745.777900 where: bonds (distance) C4'-P energy: -135.744 bonds (distance) P-C4' energy: -137.886 flat angles C4'-P-C4' energy: -154.388 flat angles P-C4'-P energy: -100.835 tors. eta vs tors. theta energy: -216.926 Dist. restrs. and SS energy: 8.406 (S_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: 423 Temperature: 0.950000 Total energy: -2434.933022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.933022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.227416 (E_RNA) where: Base-Base interactions energy: -1679.116 where: short stacking energy: -716.438 Base-Backbone interact. energy: -2.862 local terms energy: -757.249956 where: bonds (distance) C4'-P energy: -135.525 bonds (distance) P-C4' energy: -138.810 flat angles C4'-P-C4' energy: -159.028 flat angles P-C4'-P energy: -96.617 tors. eta vs tors. theta energy: -227.270 Dist. restrs. and SS energy: 4.294 (S_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: 423 Temperature: 1.000000 Total energy: -2273.125072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.125072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.836637 (E_RNA) where: Base-Base interactions energy: -1533.752 where: short stacking energy: -664.935 Base-Backbone interact. energy: -1.677 local terms energy: -743.407755 where: bonds (distance) C4'-P energy: -134.484 bonds (distance) P-C4' energy: -139.340 flat angles C4'-P-C4' energy: -150.376 flat angles P-C4'-P energy: -105.816 tors. eta vs tors. theta energy: -213.390 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2146.266729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.266729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.640798 (E_RNA) where: Base-Base interactions energy: -1467.590 where: short stacking energy: -612.675 Base-Backbone interact. energy: -5.016 local terms energy: -679.034807 where: bonds (distance) C4'-P energy: -130.985 bonds (distance) P-C4' energy: -120.709 flat angles C4'-P-C4' energy: -145.527 flat angles P-C4'-P energy: -89.582 tors. eta vs tors. theta energy: -192.232 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1948.799125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.799125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.400709 (E_RNA) where: Base-Base interactions energy: -1316.197 where: short stacking energy: -542.908 Base-Backbone interact. energy: -6.194 local terms energy: -633.009924 where: bonds (distance) C4'-P energy: -118.638 bonds (distance) P-C4' energy: -134.063 flat angles C4'-P-C4' energy: -144.087 flat angles P-C4'-P energy: -73.400 tors. eta vs tors. theta energy: -162.823 Dist. restrs. and SS energy: 6.602 (S_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: 423 Temperature: 1.150000 Total energy: -1786.557709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.557709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.213496 (E_RNA) where: Base-Base interactions energy: -1179.790 where: short stacking energy: -527.440 Base-Backbone interact. energy: -4.352 local terms energy: -605.071295 where: bonds (distance) C4'-P energy: -125.936 bonds (distance) P-C4' energy: -112.833 flat angles C4'-P-C4' energy: -130.623 flat angles P-C4'-P energy: -82.346 tors. eta vs tors. theta energy: -153.333 Dist. restrs. and SS energy: 2.656 (S_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: 423 Temperature: 1.200000 Total energy: -1656.857691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.857691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.662399 (E_RNA) where: Base-Base interactions energy: -1099.981 where: short stacking energy: -461.542 Base-Backbone interact. energy: 3.678 local terms energy: -564.359992 where: bonds (distance) C4'-P energy: -123.720 bonds (distance) P-C4' energy: -112.506 flat angles C4'-P-C4' energy: -123.403 flat angles P-C4'-P energy: -82.620 tors. eta vs tors. theta energy: -122.111 Dist. restrs. and SS energy: 3.805 (S_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: -1455.631309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.631309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.439632 (E_RNA) where: Base-Base interactions energy: -943.421 where: short stacking energy: -376.301 Base-Backbone interact. energy: -1.486 local terms energy: -515.533081 where: bonds (distance) C4'-P energy: -118.595 bonds (distance) P-C4' energy: -109.449 flat angles C4'-P-C4' energy: -119.865 flat angles P-C4'-P energy: -76.212 tors. eta vs tors. theta energy: -91.412 Dist. restrs. and SS energy: 4.808 (S_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: 423 Temperature: 1.300000 Total energy: -1371.949137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.949137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.012351 (E_RNA) where: Base-Base interactions energy: -905.944 where: short stacking energy: -399.822 Base-Backbone interact. energy: 9.584 local terms energy: -482.651919 where: bonds (distance) C4'-P energy: -79.364 bonds (distance) P-C4' energy: -119.896 flat angles C4'-P-C4' energy: -109.115 flat angles P-C4'-P energy: -72.496 tors. eta vs tors. theta energy: -101.781 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1170.953576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.953576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.357780 (E_RNA) where: Base-Base interactions energy: -788.058 where: short stacking energy: -318.895 Base-Backbone interact. energy: 6.234 local terms energy: -402.533976 where: bonds (distance) C4'-P energy: -108.285 bonds (distance) P-C4' energy: -100.737 flat angles C4'-P-C4' energy: -96.216 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 13.404 (S_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: -2481.382270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.382270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.453517 (E_RNA) where: Base-Base interactions energy: -1748.218 where: short stacking energy: -712.568 Base-Backbone interact. energy: -4.089 local terms energy: -738.146172 where: bonds (distance) C4'-P energy: -135.421 bonds (distance) P-C4' energy: -142.655 flat angles C4'-P-C4' energy: -153.836 flat angles P-C4'-P energy: -88.014 tors. eta vs tors. theta energy: -218.220 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2445.182519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.182519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.095027 (E_RNA) where: Base-Base interactions energy: -1708.019 where: short stacking energy: -717.882 Base-Backbone interact. energy: -7.622 local terms energy: -732.453726 where: bonds (distance) C4'-P energy: -118.876 bonds (distance) P-C4' energy: -127.304 flat angles C4'-P-C4' energy: -152.000 flat angles P-C4'-P energy: -106.336 tors. eta vs tors. theta energy: -227.939 Dist. restrs. and SS energy: 2.913 (S_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: 424 Temperature: 1.000000 Total energy: -2211.359334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.359334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.660031 (E_RNA) where: Base-Base interactions energy: -1524.983 where: short stacking energy: -642.706 Base-Backbone interact. energy: -0.549 local terms energy: -692.127496 where: bonds (distance) C4'-P energy: -113.664 bonds (distance) P-C4' energy: -130.000 flat angles C4'-P-C4' energy: -149.422 flat angles P-C4'-P energy: -99.312 tors. eta vs tors. theta energy: -199.730 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2154.330380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.330380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.675613 (E_RNA) where: Base-Base interactions energy: -1450.637 where: short stacking energy: -607.342 Base-Backbone interact. energy: -3.213 local terms energy: -705.825190 where: bonds (distance) C4'-P energy: -122.002 bonds (distance) P-C4' energy: -143.089 flat angles C4'-P-C4' energy: -142.889 flat angles P-C4'-P energy: -104.074 tors. eta vs tors. theta energy: -193.771 Dist. restrs. and SS energy: 5.345 (S_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: 424 Temperature: 1.100000 Total energy: -1948.242519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.242519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.765298 (E_RNA) where: Base-Base interactions energy: -1333.155 where: short stacking energy: -549.381 Base-Backbone interact. energy: -5.460 local terms energy: -611.150173 where: bonds (distance) C4'-P energy: -112.798 bonds (distance) P-C4' energy: -114.597 flat angles C4'-P-C4' energy: -144.140 flat angles P-C4'-P energy: -91.580 tors. eta vs tors. theta energy: -148.036 Dist. restrs. and SS energy: 1.523 (S_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: 424 Temperature: 1.150000 Total energy: -1739.302974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.302974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.409851 (E_RNA) where: Base-Base interactions energy: -1123.178 where: short stacking energy: -501.173 Base-Backbone interact. energy: -0.414 local terms energy: -617.818111 where: bonds (distance) C4'-P energy: -124.955 bonds (distance) P-C4' energy: -126.161 flat angles C4'-P-C4' energy: -131.974 flat angles P-C4'-P energy: -96.462 tors. eta vs tors. theta energy: -138.266 Dist. restrs. and SS energy: 2.107 (S_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: 424 Temperature: 1.200000 Total energy: -1707.622024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.622024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.248112 (E_RNA) where: Base-Base interactions energy: -1141.293 where: short stacking energy: -485.789 Base-Backbone interact. energy: -0.797 local terms energy: -573.158554 where: bonds (distance) C4'-P energy: -110.179 bonds (distance) P-C4' energy: -118.136 flat angles C4'-P-C4' energy: -127.516 flat angles P-C4'-P energy: -86.192 tors. eta vs tors. theta energy: -131.136 Dist. restrs. and SS energy: 7.626 (S_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: -1476.621149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.621149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.333396 (E_RNA) where: Base-Base interactions energy: -951.140 where: short stacking energy: -420.813 Base-Backbone interact. energy: 5.519 local terms energy: -539.712873 where: bonds (distance) C4'-P energy: -123.478 bonds (distance) P-C4' energy: -126.716 flat angles C4'-P-C4' energy: -125.343 flat angles P-C4'-P energy: -66.353 tors. eta vs tors. theta energy: -97.823 Dist. restrs. and SS energy: 8.712 (S_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: 424 Temperature: 1.300000 Total energy: -1361.642847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.642847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.374540 (E_RNA) where: Base-Base interactions energy: -877.605 where: short stacking energy: -360.435 Base-Backbone interact. energy: 0.296 local terms energy: -494.065702 where: bonds (distance) C4'-P energy: -110.453 bonds (distance) P-C4' energy: -118.442 flat angles C4'-P-C4' energy: -101.152 flat angles P-C4'-P energy: -81.074 tors. eta vs tors. theta energy: -82.943 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1133.799741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.799741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.004771 (E_RNA) where: Base-Base interactions energy: -726.422 where: short stacking energy: -317.418 Base-Backbone interact. energy: -0.632 local terms energy: -424.950978 where: bonds (distance) C4'-P energy: -105.627 bonds (distance) P-C4' energy: -109.353 flat angles C4'-P-C4' energy: -104.972 flat angles P-C4'-P energy: -71.812 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 18.205 (S_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: -2430.647708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.647708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.257832 (E_RNA) where: Base-Base interactions energy: -1666.286 where: short stacking energy: -707.528 Base-Backbone interact. energy: -4.311 local terms energy: -767.661533 where: bonds (distance) C4'-P energy: -137.835 bonds (distance) P-C4' energy: -153.409 flat angles C4'-P-C4' energy: -152.042 flat angles P-C4'-P energy: -104.338 tors. eta vs tors. theta energy: -220.037 Dist. restrs. and SS energy: 7.610 (S_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: 425 Temperature: 0.950000 Total energy: -2446.495156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.495156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.793089 (E_RNA) where: Base-Base interactions energy: -1691.757 where: short stacking energy: -707.100 Base-Backbone interact. energy: -9.394 local terms energy: -749.642058 where: bonds (distance) C4'-P energy: -121.561 bonds (distance) P-C4' energy: -136.677 flat angles C4'-P-C4' energy: -160.412 flat angles P-C4'-P energy: -104.597 tors. eta vs tors. theta energy: -226.395 Dist. restrs. and SS energy: 4.298 (S_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: 425 Temperature: 1.000000 Total energy: -2231.458073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.458073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.001462 (E_RNA) where: Base-Base interactions energy: -1513.364 where: short stacking energy: -679.333 Base-Backbone interact. energy: -1.812 local terms energy: -722.825790 where: bonds (distance) C4'-P energy: -129.687 bonds (distance) P-C4' energy: -113.462 flat angles C4'-P-C4' energy: -159.101 flat angles P-C4'-P energy: -105.627 tors. eta vs tors. theta energy: -214.949 Dist. restrs. and SS energy: 6.543 (S_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: 425 Temperature: 1.050000 Total energy: -2183.335114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.335114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.813547 (E_RNA) where: Base-Base interactions energy: -1458.650 where: short stacking energy: -621.270 Base-Backbone interact. energy: 1.702 local terms energy: -730.865822 where: bonds (distance) C4'-P energy: -136.171 bonds (distance) P-C4' energy: -139.823 flat angles C4'-P-C4' energy: -148.577 flat angles P-C4'-P energy: -101.928 tors. eta vs tors. theta energy: -204.367 Dist. restrs. and SS energy: 4.478 (S_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: 425 Temperature: 1.100000 Total energy: -1946.890896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.890896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.293517 (E_RNA) where: Base-Base interactions energy: -1326.208 where: short stacking energy: -530.273 Base-Backbone interact. energy: 0.469 local terms energy: -623.554716 where: bonds (distance) C4'-P energy: -117.712 bonds (distance) P-C4' energy: -142.118 flat angles C4'-P-C4' energy: -137.336 flat angles P-C4'-P energy: -87.311 tors. eta vs tors. theta energy: -139.078 Dist. restrs. and SS energy: 2.403 (S_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: 425 Temperature: 1.150000 Total energy: -1808.549589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.549589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.538760 (E_RNA) where: Base-Base interactions energy: -1208.696 where: short stacking energy: -516.675 Base-Backbone interact. energy: -0.558 local terms energy: -604.284471 where: bonds (distance) C4'-P energy: -125.138 bonds (distance) P-C4' energy: -125.925 flat angles C4'-P-C4' energy: -127.610 flat angles P-C4'-P energy: -79.537 tors. eta vs tors. theta energy: -146.075 Dist. restrs. and SS energy: 4.989 (S_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: 425 Temperature: 1.200000 Total energy: -1692.220725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.220725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.773156 (E_RNA) where: Base-Base interactions energy: -1080.652 where: short stacking energy: -458.078 Base-Backbone interact. energy: -3.001 local terms energy: -610.119429 where: bonds (distance) C4'-P energy: -103.193 bonds (distance) P-C4' energy: -126.090 flat angles C4'-P-C4' energy: -153.401 flat angles P-C4'-P energy: -94.361 tors. eta vs tors. theta energy: -133.074 Dist. restrs. and SS energy: 1.552 (S_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: 425 Temperature: 1.250000 Total energy: -1403.562351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.562351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.110527 (E_RNA) where: Base-Base interactions energy: -908.161 where: short stacking energy: -390.413 Base-Backbone interact. energy: -3.107 local terms energy: -502.842352 where: bonds (distance) C4'-P energy: -111.020 bonds (distance) P-C4' energy: -96.569 flat angles C4'-P-C4' energy: -124.582 flat angles P-C4'-P energy: -85.229 tors. eta vs tors. theta energy: -85.443 Dist. restrs. and SS energy: 10.548 (S_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: 425 Temperature: 1.300000 Total energy: -1404.896868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.896868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.305247 (E_RNA) where: Base-Base interactions energy: -905.084 where: short stacking energy: -374.482 Base-Backbone interact. energy: -3.456 local terms energy: -505.764825 where: bonds (distance) C4'-P energy: -121.679 bonds (distance) P-C4' energy: -105.332 flat angles C4'-P-C4' energy: -116.251 flat angles P-C4'-P energy: -71.197 tors. eta vs tors. theta energy: -91.306 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1160.956642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.956642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.643529 (E_RNA) where: Base-Base interactions energy: -744.616 where: short stacking energy: -307.739 Base-Backbone interact. energy: -1.172 local terms energy: -436.855643 where: bonds (distance) C4'-P energy: -112.654 bonds (distance) P-C4' energy: -102.074 flat angles C4'-P-C4' energy: -112.935 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: 21.687 (S_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: 426 Temperature: 0.900000 Total energy: -2493.019969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.019969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.333530 (E_RNA) where: Base-Base interactions energy: -1721.565 where: short stacking energy: -720.154 Base-Backbone interact. energy: -9.412 local terms energy: -766.356128 where: bonds (distance) C4'-P energy: -141.007 bonds (distance) P-C4' energy: -119.691 flat angles C4'-P-C4' energy: -157.670 flat angles P-C4'-P energy: -118.344 tors. eta vs tors. theta energy: -229.643 Dist. restrs. and SS energy: 4.314 (S_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: -2395.119796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.119796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.782825 (E_RNA) where: Base-Base interactions energy: -1658.537 where: short stacking energy: -674.218 Base-Backbone interact. energy: 0.306 local terms energy: -744.550995 where: bonds (distance) C4'-P energy: -133.649 bonds (distance) P-C4' energy: -143.368 flat angles C4'-P-C4' energy: -155.831 flat angles P-C4'-P energy: -103.913 tors. eta vs tors. theta energy: -207.790 Dist. restrs. and SS energy: 7.663 (S_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: 426 Temperature: 1.000000 Total energy: -2210.335690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.335690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.000448 (E_RNA) where: Base-Base interactions energy: -1523.421 where: short stacking energy: -666.516 Base-Backbone interact. energy: -1.676 local terms energy: -692.903285 where: bonds (distance) C4'-P energy: -107.614 bonds (distance) P-C4' energy: -121.903 flat angles C4'-P-C4' energy: -154.533 flat angles P-C4'-P energy: -100.313 tors. eta vs tors. theta energy: -208.540 Dist. restrs. and SS energy: 7.665 (S_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: 426 Temperature: 1.050000 Total energy: -2145.079870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.079870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.890051 (E_RNA) where: Base-Base interactions energy: -1424.447 where: short stacking energy: -600.822 Base-Backbone interact. energy: -3.097 local terms energy: -725.346236 where: bonds (distance) C4'-P energy: -136.058 bonds (distance) P-C4' energy: -138.467 flat angles C4'-P-C4' energy: -151.817 flat angles P-C4'-P energy: -115.018 tors. eta vs tors. theta energy: -183.987 Dist. restrs. and SS energy: 7.810 (S_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: 426 Temperature: 1.100000 Total energy: -2006.617022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.617022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.343357 (E_RNA) where: Base-Base interactions energy: -1350.173 where: short stacking energy: -581.481 Base-Backbone interact. energy: 0.805 local terms energy: -658.975052 where: bonds (distance) C4'-P energy: -123.589 bonds (distance) P-C4' energy: -135.964 flat angles C4'-P-C4' energy: -140.864 flat angles P-C4'-P energy: -98.811 tors. eta vs tors. theta energy: -159.747 Dist. restrs. and SS energy: 1.726 (S_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: 426 Temperature: 1.150000 Total energy: -1779.465033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.465033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.992133 (E_RNA) where: Base-Base interactions energy: -1214.828 where: short stacking energy: -525.130 Base-Backbone interact. energy: -4.092 local terms energy: -566.072289 where: bonds (distance) C4'-P energy: -95.295 bonds (distance) P-C4' energy: -124.116 flat angles C4'-P-C4' energy: -122.504 flat angles P-C4'-P energy: -85.175 tors. eta vs tors. theta energy: -138.982 Dist. restrs. and SS energy: 5.527 (S_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: 426 Temperature: 1.200000 Total energy: -1682.488442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.488442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.684113 (E_RNA) where: Base-Base interactions energy: -1114.428 where: short stacking energy: -491.590 Base-Backbone interact. energy: -1.565 local terms energy: -568.691089 where: bonds (distance) C4'-P energy: -114.822 bonds (distance) P-C4' energy: -122.420 flat angles C4'-P-C4' energy: -130.129 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -142.096 Dist. restrs. and SS energy: 2.196 (S_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: 426 Temperature: 1.250000 Total energy: -1457.007311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.007311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.435151 (E_RNA) where: Base-Base interactions energy: -934.254 where: short stacking energy: -404.873 Base-Backbone interact. energy: 1.442 local terms energy: -530.623268 where: bonds (distance) C4'-P energy: -100.517 bonds (distance) P-C4' energy: -130.166 flat angles C4'-P-C4' energy: -123.903 flat angles P-C4'-P energy: -91.654 tors. eta vs tors. theta energy: -84.383 Dist. restrs. and SS energy: 6.428 (S_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: 426 Temperature: 1.300000 Total energy: -1400.762308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.762308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.307159 (E_RNA) where: Base-Base interactions energy: -916.206 where: short stacking energy: -383.377 Base-Backbone interact. energy: -0.645 local terms energy: -494.456677 where: bonds (distance) C4'-P energy: -98.384 bonds (distance) P-C4' energy: -115.110 flat angles C4'-P-C4' energy: -121.678 flat angles P-C4'-P energy: -69.651 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1205.607580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.607580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.415611 (E_RNA) where: Base-Base interactions energy: -787.704 where: short stacking energy: -333.615 Base-Backbone interact. energy: 5.078 local terms energy: -437.789571 where: bonds (distance) C4'-P energy: -99.841 bonds (distance) P-C4' energy: -128.597 flat angles C4'-P-C4' energy: -94.827 flat angles P-C4'-P energy: -55.903 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 14.808 (S_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: 427 Temperature: 0.900000 Total energy: -2472.828705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.828705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.771661 (E_RNA) where: Base-Base interactions energy: -1702.236 where: short stacking energy: -722.288 Base-Backbone interact. energy: -3.653 local terms energy: -770.883226 where: bonds (distance) C4'-P energy: -148.831 bonds (distance) P-C4' energy: -128.797 flat angles C4'-P-C4' energy: -156.987 flat angles P-C4'-P energy: -110.428 tors. eta vs tors. theta energy: -225.839 Dist. restrs. and SS energy: 3.943 (S_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: -2385.829444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.829444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.412881 (E_RNA) where: Base-Base interactions energy: -1666.133 where: short stacking energy: -675.708 Base-Backbone interact. energy: -1.908 local terms energy: -727.371770 where: bonds (distance) C4'-P energy: -132.061 bonds (distance) P-C4' energy: -137.942 flat angles C4'-P-C4' energy: -144.550 flat angles P-C4'-P energy: -102.482 tors. eta vs tors. theta energy: -210.337 Dist. restrs. and SS energy: 9.583 (S_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: 427 Temperature: 1.000000 Total energy: -2209.073777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.073777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.591502 (E_RNA) where: Base-Base interactions energy: -1487.184 where: short stacking energy: -647.160 Base-Backbone interact. energy: 1.657 local terms energy: -728.064090 where: bonds (distance) C4'-P energy: -135.634 bonds (distance) P-C4' energy: -133.429 flat angles C4'-P-C4' energy: -158.374 flat angles P-C4'-P energy: -93.486 tors. eta vs tors. theta energy: -207.142 Dist. restrs. and SS energy: 4.518 (S_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: 427 Temperature: 1.050000 Total energy: -2042.206671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.206671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.771615 (E_RNA) where: Base-Base interactions energy: -1407.420 where: short stacking energy: -580.301 Base-Backbone interact. energy: 0.572 local terms energy: -637.923755 where: bonds (distance) C4'-P energy: -111.414 bonds (distance) P-C4' energy: -124.011 flat angles C4'-P-C4' energy: -143.205 flat angles P-C4'-P energy: -86.989 tors. eta vs tors. theta energy: -172.305 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2019.812998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.812998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.392477 (E_RNA) where: Base-Base interactions energy: -1383.975 where: short stacking energy: -573.759 Base-Backbone interact. energy: 3.237 local terms energy: -646.654293 where: bonds (distance) C4'-P energy: -118.281 bonds (distance) P-C4' energy: -124.134 flat angles C4'-P-C4' energy: -146.224 flat angles P-C4'-P energy: -81.897 tors. eta vs tors. theta energy: -176.119 Dist. restrs. and SS energy: 7.579 (S_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: 427 Temperature: 1.150000 Total energy: -1800.669470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.669470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.627539 (E_RNA) where: Base-Base interactions energy: -1187.018 where: short stacking energy: -497.198 Base-Backbone interact. energy: -1.681 local terms energy: -618.929094 where: bonds (distance) C4'-P energy: -135.917 bonds (distance) P-C4' energy: -124.712 flat angles C4'-P-C4' energy: -137.493 flat angles P-C4'-P energy: -79.576 tors. eta vs tors. theta energy: -141.231 Dist. restrs. and SS energy: 6.958 (S_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: 427 Temperature: 1.200000 Total energy: -1726.664743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.664743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.901721 (E_RNA) where: Base-Base interactions energy: -1137.887 where: short stacking energy: -496.171 Base-Backbone interact. energy: 2.440 local terms energy: -596.454116 where: bonds (distance) C4'-P energy: -130.548 bonds (distance) P-C4' energy: -111.330 flat angles C4'-P-C4' energy: -132.586 flat angles P-C4'-P energy: -85.809 tors. eta vs tors. theta energy: -136.181 Dist. restrs. and SS energy: 5.237 (S_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: 427 Temperature: 1.250000 Total energy: -1431.160273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.160273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.588115 (E_RNA) where: Base-Base interactions energy: -916.757 where: short stacking energy: -366.790 Base-Backbone interact. energy: -4.055 local terms energy: -518.776318 where: bonds (distance) C4'-P energy: -136.917 bonds (distance) P-C4' energy: -120.198 flat angles C4'-P-C4' energy: -113.745 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -86.557 Dist. restrs. and SS energy: 8.428 (S_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: 427 Temperature: 1.300000 Total energy: -1390.016668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.016668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.917809 (E_RNA) where: Base-Base interactions energy: -926.035 where: short stacking energy: -406.031 Base-Backbone interact. energy: 0.090 local terms energy: -476.972380 where: bonds (distance) C4'-P energy: -107.942 bonds (distance) P-C4' energy: -103.847 flat angles C4'-P-C4' energy: -111.569 flat angles P-C4'-P energy: -67.496 tors. eta vs tors. theta energy: -86.119 Dist. restrs. and SS energy: 12.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1258.044192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.044192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.340979 (E_RNA) where: Base-Base interactions energy: -815.854 where: short stacking energy: -323.358 Base-Backbone interact. energy: 7.678 local terms energy: -460.164414 where: bonds (distance) C4'-P energy: -96.399 bonds (distance) P-C4' energy: -116.271 flat angles C4'-P-C4' energy: -109.471 flat angles P-C4'-P energy: -75.053 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 10.297 (S_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: 428 Temperature: 0.900000 Total energy: -2491.897986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.897986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.956147 (E_RNA) where: Base-Base interactions energy: -1709.576 where: short stacking energy: -726.326 Base-Backbone interact. energy: -8.532 local terms energy: -777.848210 where: bonds (distance) C4'-P energy: -131.735 bonds (distance) P-C4' energy: -139.874 flat angles C4'-P-C4' energy: -165.303 flat angles P-C4'-P energy: -106.864 tors. eta vs tors. theta energy: -234.072 Dist. restrs. and SS energy: 4.058 (S_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: -2428.855454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.855454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.987058 (E_RNA) where: Base-Base interactions energy: -1680.108 where: short stacking energy: -708.011 Base-Backbone interact. energy: -3.329 local terms energy: -753.550229 where: bonds (distance) C4'-P energy: -128.721 bonds (distance) P-C4' energy: -134.080 flat angles C4'-P-C4' energy: -166.256 flat angles P-C4'-P energy: -107.382 tors. eta vs tors. theta energy: -217.111 Dist. restrs. and SS energy: 8.132 (S_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: 428 Temperature: 1.000000 Total energy: -2226.935829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.935829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.996128 (E_RNA) where: Base-Base interactions energy: -1508.582 where: short stacking energy: -652.267 Base-Backbone interact. energy: -0.145 local terms energy: -722.268903 where: bonds (distance) C4'-P energy: -134.669 bonds (distance) P-C4' energy: -140.790 flat angles C4'-P-C4' energy: -141.205 flat angles P-C4'-P energy: -107.100 tors. eta vs tors. theta energy: -198.505 Dist. restrs. and SS energy: 4.060 (S_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: 428 Temperature: 1.050000 Total energy: -2055.856459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.856459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.791143 (E_RNA) where: Base-Base interactions energy: -1401.776 where: short stacking energy: -569.796 Base-Backbone interact. energy: -5.811 local terms energy: -652.205009 where: bonds (distance) C4'-P energy: -124.153 bonds (distance) P-C4' energy: -131.731 flat angles C4'-P-C4' energy: -152.797 flat angles P-C4'-P energy: -87.447 tors. eta vs tors. theta energy: -156.077 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2045.380463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.380463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.992717 (E_RNA) where: Base-Base interactions energy: -1408.824 where: short stacking energy: -602.713 Base-Backbone interact. energy: 3.924 local terms energy: -649.093161 where: bonds (distance) C4'-P energy: -127.926 bonds (distance) P-C4' energy: -115.823 flat angles C4'-P-C4' energy: -135.787 flat angles P-C4'-P energy: -77.917 tors. eta vs tors. theta energy: -191.640 Dist. restrs. and SS energy: 8.612 (S_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: 428 Temperature: 1.150000 Total energy: -1834.316552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.316552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.634112 (E_RNA) where: Base-Base interactions energy: -1231.928 where: short stacking energy: -531.011 Base-Backbone interact. energy: -4.993 local terms energy: -604.713425 where: bonds (distance) C4'-P energy: -111.434 bonds (distance) P-C4' energy: -117.961 flat angles C4'-P-C4' energy: -137.199 flat angles P-C4'-P energy: -94.718 tors. eta vs tors. theta energy: -143.401 Dist. restrs. and SS energy: 7.318 (S_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: 428 Temperature: 1.200000 Total energy: -1713.401407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.401407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.704369 (E_RNA) where: Base-Base interactions energy: -1116.593 where: short stacking energy: -497.957 Base-Backbone interact. energy: -1.799 local terms energy: -602.311658 where: bonds (distance) C4'-P energy: -122.587 bonds (distance) P-C4' energy: -119.059 flat angles C4'-P-C4' energy: -129.447 flat angles P-C4'-P energy: -92.614 tors. eta vs tors. theta energy: -138.605 Dist. restrs. and SS energy: 7.303 (S_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: 428 Temperature: 1.250000 Total energy: -1450.233535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.233535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.251302 (E_RNA) where: Base-Base interactions energy: -937.959 where: short stacking energy: -412.115 Base-Backbone interact. energy: -4.266 local terms energy: -514.026368 where: bonds (distance) C4'-P energy: -124.613 bonds (distance) P-C4' energy: -110.824 flat angles C4'-P-C4' energy: -120.490 flat angles P-C4'-P energy: -77.454 tors. eta vs tors. theta energy: -80.645 Dist. restrs. and SS energy: 6.018 (S_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: 428 Temperature: 1.300000 Total energy: -1419.677785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.677785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.069544 (E_RNA) where: Base-Base interactions energy: -943.430 where: short stacking energy: -409.626 Base-Backbone interact. energy: -1.179 local terms energy: -483.460235 where: bonds (distance) C4'-P energy: -98.534 bonds (distance) P-C4' energy: -102.929 flat angles C4'-P-C4' energy: -119.345 flat angles P-C4'-P energy: -77.101 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: 8.392 (S_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: 428 Temperature: 1.350000 Total energy: -1183.281437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.281437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.621715 (E_RNA) where: Base-Base interactions energy: -759.856 where: short stacking energy: -339.187 Base-Backbone interact. energy: 0.707 local terms energy: -437.472784 where: bonds (distance) C4'-P energy: -94.354 bonds (distance) P-C4' energy: -121.447 flat angles C4'-P-C4' energy: -106.108 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: 13.340 (S_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: 429 Temperature: 0.900000 Total energy: -2499.816973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.816973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.827365 (E_RNA) where: Base-Base interactions energy: -1735.949 where: short stacking energy: -747.604 Base-Backbone interact. energy: -2.195 local terms energy: -764.683255 where: bonds (distance) C4'-P energy: -133.682 bonds (distance) P-C4' energy: -129.951 flat angles C4'-P-C4' energy: -160.795 flat angles P-C4'-P energy: -102.950 tors. eta vs tors. theta energy: -237.305 Dist. restrs. and SS energy: 3.010 (S_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: -2417.160026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.160026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.636172 (E_RNA) where: Base-Base interactions energy: -1689.261 where: short stacking energy: -690.227 Base-Backbone interact. energy: -3.680 local terms energy: -734.694384 where: bonds (distance) C4'-P energy: -129.341 bonds (distance) P-C4' energy: -125.755 flat angles C4'-P-C4' energy: -156.898 flat angles P-C4'-P energy: -110.387 tors. eta vs tors. theta energy: -212.313 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2202.884158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.884158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.530920 (E_RNA) where: Base-Base interactions energy: -1500.302 where: short stacking energy: -644.090 Base-Backbone interact. energy: -2.299 local terms energy: -706.929999 where: bonds (distance) C4'-P energy: -126.008 bonds (distance) P-C4' energy: -130.059 flat angles C4'-P-C4' energy: -149.619 flat angles P-C4'-P energy: -96.392 tors. eta vs tors. theta energy: -204.853 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2119.631891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.631891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.652278 (E_RNA) where: Base-Base interactions energy: -1415.117 where: short stacking energy: -614.097 Base-Backbone interact. energy: 0.269 local terms energy: -708.804435 where: bonds (distance) C4'-P energy: -130.215 bonds (distance) P-C4' energy: -138.133 flat angles C4'-P-C4' energy: -158.684 flat angles P-C4'-P energy: -86.789 tors. eta vs tors. theta energy: -194.984 Dist. restrs. and SS energy: 4.020 (S_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: 429 Temperature: 1.100000 Total energy: -2046.942908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.942908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.994472 (E_RNA) where: Base-Base interactions energy: -1383.646 where: short stacking energy: -591.305 Base-Backbone interact. energy: 0.630 local terms energy: -665.978902 where: bonds (distance) C4'-P energy: -127.455 bonds (distance) P-C4' energy: -131.297 flat angles C4'-P-C4' energy: -143.292 flat angles P-C4'-P energy: -86.053 tors. eta vs tors. theta energy: -177.882 Dist. restrs. and SS energy: 2.052 (S_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: 429 Temperature: 1.150000 Total energy: -1765.860471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.860471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.343036 (E_RNA) where: Base-Base interactions energy: -1180.281 where: short stacking energy: -487.984 Base-Backbone interact. energy: -1.570 local terms energy: -588.491736 where: bonds (distance) C4'-P energy: -105.701 bonds (distance) P-C4' energy: -118.912 flat angles C4'-P-C4' energy: -132.028 flat angles P-C4'-P energy: -89.112 tors. eta vs tors. theta energy: -142.739 Dist. restrs. and SS energy: 4.483 (S_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: 429 Temperature: 1.200000 Total energy: -1698.536369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.536369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.552050 (E_RNA) where: Base-Base interactions energy: -1120.619 where: short stacking energy: -457.149 Base-Backbone interact. energy: -0.459 local terms energy: -580.474262 where: bonds (distance) C4'-P energy: -114.896 bonds (distance) P-C4' energy: -123.029 flat angles C4'-P-C4' energy: -142.072 flat angles P-C4'-P energy: -77.185 tors. eta vs tors. theta energy: -123.293 Dist. restrs. and SS energy: 3.016 (S_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: 429 Temperature: 1.250000 Total energy: -1430.237762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.237762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.063830 (E_RNA) where: Base-Base interactions energy: -889.114 where: short stacking energy: -389.266 Base-Backbone interact. energy: 0.839 local terms energy: -549.788934 where: bonds (distance) C4'-P energy: -119.875 bonds (distance) P-C4' energy: -121.504 flat angles C4'-P-C4' energy: -127.652 flat angles P-C4'-P energy: -82.013 tors. eta vs tors. theta energy: -98.745 Dist. restrs. and SS energy: 7.826 (S_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: 429 Temperature: 1.300000 Total energy: -1349.380769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.380769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.942031 (E_RNA) where: Base-Base interactions energy: -874.021 where: short stacking energy: -395.503 Base-Backbone interact. energy: 3.573 local terms energy: -496.493647 where: bonds (distance) C4'-P energy: -115.315 bonds (distance) P-C4' energy: -109.996 flat angles C4'-P-C4' energy: -120.250 flat angles P-C4'-P energy: -67.132 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: 17.561 (S_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: 429 Temperature: 1.350000 Total energy: -1128.594925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.594925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.282387 (E_RNA) where: Base-Base interactions energy: -716.234 where: short stacking energy: -285.885 Base-Backbone interact. energy: 0.468 local terms energy: -437.517275 where: bonds (distance) C4'-P energy: -115.539 bonds (distance) P-C4' energy: -114.866 flat angles C4'-P-C4' energy: -105.762 flat angles P-C4'-P energy: -68.313 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 24.687 (S_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: 430 Temperature: 0.900000 Total energy: -2502.990497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.990497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.825848 (E_RNA) where: Base-Base interactions energy: -1719.916 where: short stacking energy: -731.462 Base-Backbone interact. energy: -7.445 local terms energy: -780.463927 where: bonds (distance) C4'-P energy: -137.876 bonds (distance) P-C4' energy: -149.318 flat angles C4'-P-C4' energy: -164.883 flat angles P-C4'-P energy: -97.831 tors. eta vs tors. theta energy: -230.556 Dist. restrs. and SS energy: 4.835 (S_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: 430 Temperature: 0.950000 Total energy: -2430.100506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.100506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.602462 (E_RNA) where: Base-Base interactions energy: -1658.858 where: short stacking energy: -667.603 Base-Backbone interact. energy: -6.120 local terms energy: -773.624029 where: bonds (distance) C4'-P energy: -144.803 bonds (distance) P-C4' energy: -139.159 flat angles C4'-P-C4' energy: -163.865 flat angles P-C4'-P energy: -108.242 tors. eta vs tors. theta energy: -217.555 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2208.353075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.353075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.623515 (E_RNA) where: Base-Base interactions energy: -1480.755 where: short stacking energy: -651.328 Base-Backbone interact. energy: -3.082 local terms energy: -730.785807 where: bonds (distance) C4'-P energy: -137.830 bonds (distance) P-C4' energy: -144.524 flat angles C4'-P-C4' energy: -142.775 flat angles P-C4'-P energy: -93.711 tors. eta vs tors. theta energy: -211.947 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2144.793247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.793247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.529784 (E_RNA) where: Base-Base interactions energy: -1440.084 where: short stacking energy: -613.280 Base-Backbone interact. energy: -2.958 local terms energy: -705.487839 where: bonds (distance) C4'-P energy: -129.395 bonds (distance) P-C4' energy: -140.290 flat angles C4'-P-C4' energy: -136.843 flat angles P-C4'-P energy: -106.089 tors. eta vs tors. theta energy: -192.871 Dist. restrs. and SS energy: 3.737 (S_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: 430 Temperature: 1.100000 Total energy: -2026.991614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.991614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.647231 (E_RNA) where: Base-Base interactions energy: -1391.215 where: short stacking energy: -584.078 Base-Backbone interact. energy: -1.324 local terms energy: -636.107795 where: bonds (distance) C4'-P energy: -117.516 bonds (distance) P-C4' energy: -118.511 flat angles C4'-P-C4' energy: -133.144 flat angles P-C4'-P energy: -86.483 tors. eta vs tors. theta energy: -180.454 Dist. restrs. and SS energy: 1.656 (S_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: 430 Temperature: 1.150000 Total energy: -1727.084850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.084850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.609664 (E_RNA) where: Base-Base interactions energy: -1149.924 where: short stacking energy: -508.041 Base-Backbone interact. energy: -3.200 local terms energy: -578.485611 where: bonds (distance) C4'-P energy: -119.066 bonds (distance) P-C4' energy: -100.888 flat angles C4'-P-C4' energy: -130.770 flat angles P-C4'-P energy: -85.412 tors. eta vs tors. theta energy: -142.349 Dist. restrs. and SS energy: 4.525 (S_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: 430 Temperature: 1.200000 Total energy: -1699.820911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.820911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.429193 (E_RNA) where: Base-Base interactions energy: -1148.523 where: short stacking energy: -471.656 Base-Backbone interact. energy: -0.821 local terms energy: -557.085341 where: bonds (distance) C4'-P energy: -119.635 bonds (distance) P-C4' energy: -117.385 flat angles C4'-P-C4' energy: -131.689 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -131.594 Dist. restrs. and SS energy: 6.608 (S_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: 430 Temperature: 1.250000 Total energy: -1468.040912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.040912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.084112 (E_RNA) where: Base-Base interactions energy: -943.372 where: short stacking energy: -418.965 Base-Backbone interact. energy: -1.068 local terms energy: -528.644433 where: bonds (distance) C4'-P energy: -120.538 bonds (distance) P-C4' energy: -119.866 flat angles C4'-P-C4' energy: -124.609 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -110.736 Dist. restrs. and SS energy: 5.043 (S_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: 430 Temperature: 1.300000 Total energy: -1349.204456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.204456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.973511 (E_RNA) where: Base-Base interactions energy: -878.687 where: short stacking energy: -374.438 Base-Backbone interact. energy: 3.306 local terms energy: -488.592539 where: bonds (distance) C4'-P energy: -106.268 bonds (distance) P-C4' energy: -106.389 flat angles C4'-P-C4' energy: -116.000 flat angles P-C4'-P energy: -70.815 tors. eta vs tors. theta energy: -89.120 Dist. restrs. and SS energy: 14.769 (S_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: 430 Temperature: 1.350000 Total energy: -1159.977601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.977601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.204505 (E_RNA) where: Base-Base interactions energy: -761.926 where: short stacking energy: -321.038 Base-Backbone interact. energy: -3.353 local terms energy: -415.925401 where: bonds (distance) C4'-P energy: -104.794 bonds (distance) P-C4' energy: -110.579 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -74.836 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 21.227 (S_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: 431 Temperature: 0.900000 Total energy: -2514.501095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.501095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.639464 (E_RNA) where: Base-Base interactions energy: -1725.424 where: short stacking energy: -719.121 Base-Backbone interact. energy: -8.390 local terms energy: -783.825534 where: bonds (distance) C4'-P energy: -130.772 bonds (distance) P-C4' energy: -146.785 flat angles C4'-P-C4' energy: -152.493 flat angles P-C4'-P energy: -117.486 tors. eta vs tors. theta energy: -236.289 Dist. restrs. and SS energy: 3.138 (S_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: 431 Temperature: 0.950000 Total energy: -2383.014324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.014324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.979500 (E_RNA) where: Base-Base interactions energy: -1681.223 where: short stacking energy: -678.644 Base-Backbone interact. energy: -5.009 local terms energy: -705.747375 where: bonds (distance) C4'-P energy: -129.948 bonds (distance) P-C4' energy: -139.372 flat angles C4'-P-C4' energy: -150.753 flat angles P-C4'-P energy: -85.210 tors. eta vs tors. theta energy: -200.465 Dist. restrs. and SS energy: 8.965 (S_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: 431 Temperature: 1.000000 Total energy: -2240.709243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.709243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.300729 (E_RNA) where: Base-Base interactions energy: -1505.834 where: short stacking energy: -675.560 Base-Backbone interact. energy: -3.325 local terms energy: -738.141753 where: bonds (distance) C4'-P energy: -127.644 bonds (distance) P-C4' energy: -139.837 flat angles C4'-P-C4' energy: -147.653 flat angles P-C4'-P energy: -106.477 tors. eta vs tors. theta energy: -216.531 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2139.244725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.244725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.523591 (E_RNA) where: Base-Base interactions energy: -1472.826 where: short stacking energy: -615.651 Base-Backbone interact. energy: -1.680 local terms energy: -669.017905 where: bonds (distance) C4'-P energy: -128.365 bonds (distance) P-C4' energy: -135.146 flat angles C4'-P-C4' energy: -131.679 flat angles P-C4'-P energy: -93.172 tors. eta vs tors. theta energy: -180.656 Dist. restrs. and SS energy: 4.279 (S_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: 431 Temperature: 1.100000 Total energy: -2016.485738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.485738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.492230 (E_RNA) where: Base-Base interactions energy: -1371.079 where: short stacking energy: -565.752 Base-Backbone interact. energy: -1.106 local terms energy: -646.306919 where: bonds (distance) C4'-P energy: -131.075 bonds (distance) P-C4' energy: -116.881 flat angles C4'-P-C4' energy: -133.356 flat angles P-C4'-P energy: -99.934 tors. eta vs tors. theta energy: -165.062 Dist. restrs. and SS energy: 2.006 (S_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: 431 Temperature: 1.150000 Total energy: -1737.993268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.993268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.593430 (E_RNA) where: Base-Base interactions energy: -1176.208 where: short stacking energy: -488.662 Base-Backbone interact. energy: -2.929 local terms energy: -565.456791 where: bonds (distance) C4'-P energy: -112.669 bonds (distance) P-C4' energy: -109.597 flat angles C4'-P-C4' energy: -140.408 flat angles P-C4'-P energy: -79.934 tors. eta vs tors. theta energy: -122.848 Dist. restrs. and SS energy: 6.600 (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: 431 Temperature: 1.200000 Total energy: -1664.098781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.098781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.565774 (E_RNA) where: Base-Base interactions energy: -1098.935 where: short stacking energy: -464.414 Base-Backbone interact. energy: -2.209 local terms energy: -570.421713 where: bonds (distance) C4'-P energy: -109.774 bonds (distance) P-C4' energy: -118.375 flat angles C4'-P-C4' energy: -131.814 flat angles P-C4'-P energy: -76.162 tors. eta vs tors. theta energy: -134.296 Dist. restrs. and SS energy: 7.467 (S_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: -1464.618262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.618262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.712989 (E_RNA) where: Base-Base interactions energy: -922.178 where: short stacking energy: -419.530 Base-Backbone interact. energy: 0.582 local terms energy: -553.117077 where: bonds (distance) C4'-P energy: -120.169 bonds (distance) P-C4' energy: -132.861 flat angles C4'-P-C4' energy: -119.213 flat angles P-C4'-P energy: -67.191 tors. eta vs tors. theta energy: -113.683 Dist. restrs. and SS energy: 10.095 (S_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: 431 Temperature: 1.300000 Total energy: -1410.021861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.021861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.514356 (E_RNA) where: Base-Base interactions energy: -912.526 where: short stacking energy: -379.445 Base-Backbone interact. energy: -3.300 local terms energy: -507.687717 where: bonds (distance) C4'-P energy: -118.526 bonds (distance) P-C4' energy: -125.377 flat angles C4'-P-C4' energy: -96.319 flat angles P-C4'-P energy: -79.180 tors. eta vs tors. theta energy: -88.287 Dist. restrs. and SS energy: 13.492 (S_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: 431 Temperature: 1.350000 Total energy: -1237.064711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.064711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.765777 (E_RNA) where: Base-Base interactions energy: -830.325 where: short stacking energy: -319.351 Base-Backbone interact. energy: -0.482 local terms energy: -421.958643 where: bonds (distance) C4'-P energy: -88.646 bonds (distance) P-C4' energy: -101.601 flat angles C4'-P-C4' energy: -104.346 flat angles P-C4'-P energy: -67.873 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 15.701 (S_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: 432 Temperature: 0.900000 Total energy: -2487.000428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.454244 (E_RNA) where: Base-Base interactions energy: -1730.552 where: short stacking energy: -727.097 Base-Backbone interact. energy: -8.917 local terms energy: -751.984941 where: bonds (distance) C4'-P energy: -129.594 bonds (distance) P-C4' energy: -138.475 flat angles C4'-P-C4' energy: -154.028 flat angles P-C4'-P energy: -108.861 tors. eta vs tors. theta energy: -221.028 Dist. restrs. and SS energy: 4.454 (S_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: 432 Temperature: 0.950000 Total energy: -2387.446697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.446697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.300766 (E_RNA) where: Base-Base interactions energy: -1643.084 where: short stacking energy: -666.074 Base-Backbone interact. energy: 1.573 local terms energy: -755.788867 where: bonds (distance) C4'-P energy: -140.971 bonds (distance) P-C4' energy: -145.130 flat angles C4'-P-C4' energy: -155.839 flat angles P-C4'-P energy: -100.475 tors. eta vs tors. theta energy: -213.374 Dist. restrs. and SS energy: 9.854 (S_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: 432 Temperature: 1.000000 Total energy: -2173.542373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.542373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.179655 (E_RNA) where: Base-Base interactions energy: -1467.842 where: short stacking energy: -627.375 Base-Backbone interact. energy: -3.510 local terms energy: -705.827977 where: bonds (distance) C4'-P energy: -123.403 bonds (distance) P-C4' energy: -142.902 flat angles C4'-P-C4' energy: -150.100 flat angles P-C4'-P energy: -94.028 tors. eta vs tors. theta energy: -195.394 Dist. restrs. and SS energy: 3.637 (S_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: 432 Temperature: 1.050000 Total energy: -2181.403646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.403646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.712817 (E_RNA) where: Base-Base interactions energy: -1473.844 where: short stacking energy: -664.223 Base-Backbone interact. energy: -2.285 local terms energy: -711.584143 where: bonds (distance) C4'-P energy: -120.083 bonds (distance) P-C4' energy: -141.003 flat angles C4'-P-C4' energy: -138.222 flat angles P-C4'-P energy: -107.446 tors. eta vs tors. theta energy: -204.831 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1986.131563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.131563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.368111 (E_RNA) where: Base-Base interactions energy: -1359.557 where: short stacking energy: -564.248 Base-Backbone interact. energy: -4.999 local terms energy: -624.812923 where: bonds (distance) C4'-P energy: -122.724 bonds (distance) P-C4' energy: -113.227 flat angles C4'-P-C4' energy: -132.357 flat angles P-C4'-P energy: -93.664 tors. eta vs tors. theta energy: -162.841 Dist. restrs. and SS energy: 3.237 (S_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: 432 Temperature: 1.150000 Total energy: -1801.627652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.627652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.626645 (E_RNA) where: Base-Base interactions energy: -1204.752 where: short stacking energy: -496.430 Base-Backbone interact. energy: 0.345 local terms energy: -598.219297 where: bonds (distance) C4'-P energy: -123.194 bonds (distance) P-C4' energy: -106.391 flat angles C4'-P-C4' energy: -133.416 flat angles P-C4'-P energy: -77.146 tors. eta vs tors. theta energy: -158.072 Dist. restrs. and SS energy: 0.999 (S_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: 432 Temperature: 1.200000 Total energy: -1679.646562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.646562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.942624 (E_RNA) where: Base-Base interactions energy: -1136.686 where: short stacking energy: -481.517 Base-Backbone interact. energy: 5.668 local terms energy: -557.925459 where: bonds (distance) C4'-P energy: -101.049 bonds (distance) P-C4' energy: -121.195 flat angles C4'-P-C4' energy: -134.527 flat angles P-C4'-P energy: -81.675 tors. eta vs tors. theta energy: -119.480 Dist. restrs. and SS energy: 9.296 (S_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: -1490.358399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.358399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.624755 (E_RNA) where: Base-Base interactions energy: -965.517 where: short stacking energy: -405.731 Base-Backbone interact. energy: 3.841 local terms energy: -534.949472 where: bonds (distance) C4'-P energy: -122.370 bonds (distance) P-C4' energy: -111.254 flat angles C4'-P-C4' energy: -123.734 flat angles P-C4'-P energy: -71.786 tors. eta vs tors. theta energy: -105.805 Dist. restrs. and SS energy: 6.266 (S_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: 432 Temperature: 1.300000 Total energy: -1327.316436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.316436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.206996 (E_RNA) where: Base-Base interactions energy: -856.510 where: short stacking energy: -342.886 Base-Backbone interact. energy: 0.131 local terms energy: -485.827619 where: bonds (distance) C4'-P energy: -105.181 bonds (distance) P-C4' energy: -97.036 flat angles C4'-P-C4' energy: -127.920 flat angles P-C4'-P energy: -74.529 tors. eta vs tors. theta energy: -81.162 Dist. restrs. and SS energy: 14.891 (S_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: 432 Temperature: 1.350000 Total energy: -1186.069954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.069954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.202156 (E_RNA) where: Base-Base interactions energy: -754.607 where: short stacking energy: -326.701 Base-Backbone interact. energy: 0.115 local terms energy: -457.710194 where: bonds (distance) C4'-P energy: -123.046 bonds (distance) P-C4' energy: -112.784 flat angles C4'-P-C4' energy: -94.249 flat angles P-C4'-P energy: -63.782 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: 26.132 (S_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: 433 Temperature: 0.900000 Total energy: -2497.434450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.434450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.451936 (E_RNA) where: Base-Base interactions energy: -1736.412 where: short stacking energy: -728.130 Base-Backbone interact. energy: -4.884 local terms energy: -760.156095 where: bonds (distance) C4'-P energy: -143.540 bonds (distance) P-C4' energy: -132.987 flat angles C4'-P-C4' energy: -145.461 flat angles P-C4'-P energy: -103.357 tors. eta vs tors. theta energy: -234.812 Dist. restrs. and SS energy: 4.017 (S_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: 433 Temperature: 0.950000 Total energy: -2423.246849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.246849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.709286 (E_RNA) where: Base-Base interactions energy: -1688.439 where: short stacking energy: -717.076 Base-Backbone interact. energy: -4.513 local terms energy: -738.757970 where: bonds (distance) C4'-P energy: -130.487 bonds (distance) P-C4' energy: -142.398 flat angles C4'-P-C4' energy: -156.064 flat angles P-C4'-P energy: -103.259 tors. eta vs tors. theta energy: -206.551 Dist. restrs. and SS energy: 8.462 (S_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: 433 Temperature: 1.000000 Total energy: -2198.373117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.373117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.652275 (E_RNA) where: Base-Base interactions energy: -1495.143 where: short stacking energy: -639.332 Base-Backbone interact. energy: 0.250 local terms energy: -706.759071 where: bonds (distance) C4'-P energy: -126.505 bonds (distance) P-C4' energy: -141.426 flat angles C4'-P-C4' energy: -139.088 flat angles P-C4'-P energy: -101.540 tors. eta vs tors. theta energy: -198.199 Dist. restrs. and SS energy: 3.279 (S_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: 433 Temperature: 1.050000 Total energy: -2142.914213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.914213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.680439 (E_RNA) where: Base-Base interactions energy: -1447.721 where: short stacking energy: -625.453 Base-Backbone interact. energy: 0.100 local terms energy: -702.058921 where: bonds (distance) C4'-P energy: -112.417 bonds (distance) P-C4' energy: -145.441 flat angles C4'-P-C4' energy: -152.968 flat angles P-C4'-P energy: -93.114 tors. eta vs tors. theta energy: -198.119 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1960.290552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.290552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.131395 (E_RNA) where: Base-Base interactions energy: -1358.828 where: short stacking energy: -579.474 Base-Backbone interact. energy: 0.770 local terms energy: -604.073310 where: bonds (distance) C4'-P energy: -113.000 bonds (distance) P-C4' energy: -119.902 flat angles C4'-P-C4' energy: -145.959 flat angles P-C4'-P energy: -65.764 tors. eta vs tors. theta energy: -159.449 Dist. restrs. and SS energy: 1.841 (S_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: 433 Temperature: 1.150000 Total energy: -1872.681148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.681148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.440620 (E_RNA) where: Base-Base interactions energy: -1251.372 where: short stacking energy: -528.324 Base-Backbone interact. energy: -1.461 local terms energy: -623.608319 where: bonds (distance) C4'-P energy: -126.696 bonds (distance) P-C4' energy: -118.744 flat angles C4'-P-C4' energy: -133.182 flat angles P-C4'-P energy: -97.429 tors. eta vs tors. theta energy: -147.557 Dist. restrs. and SS energy: 3.759 (S_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: 433 Temperature: 1.200000 Total energy: -1701.812633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.812633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.213038 (E_RNA) where: Base-Base interactions energy: -1106.181 where: short stacking energy: -471.425 Base-Backbone interact. energy: 1.503 local terms energy: -602.535135 where: bonds (distance) C4'-P energy: -118.672 bonds (distance) P-C4' energy: -145.165 flat angles C4'-P-C4' energy: -129.373 flat angles P-C4'-P energy: -74.353 tors. eta vs tors. theta energy: -134.971 Dist. restrs. and SS energy: 5.400 (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: 433 Temperature: 1.250000 Total energy: -1425.491823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.491823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.296474 (E_RNA) where: Base-Base interactions energy: -930.808 where: short stacking energy: -399.739 Base-Backbone interact. energy: -3.747 local terms energy: -502.741436 where: bonds (distance) C4'-P energy: -99.604 bonds (distance) P-C4' energy: -117.749 flat angles C4'-P-C4' energy: -119.325 flat angles P-C4'-P energy: -66.222 tors. eta vs tors. theta energy: -99.841 Dist. restrs. and SS energy: 11.805 (S_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: 433 Temperature: 1.300000 Total energy: -1280.704796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.704796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.151182 (E_RNA) where: Base-Base interactions energy: -826.680 where: short stacking energy: -372.465 Base-Backbone interact. energy: 3.142 local terms energy: -477.613220 where: bonds (distance) C4'-P energy: -92.853 bonds (distance) P-C4' energy: -112.559 flat angles C4'-P-C4' energy: -134.331 flat angles P-C4'-P energy: -76.316 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: 20.446 (S_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: 433 Temperature: 1.350000 Total energy: -1173.783026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.783026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.684102 (E_RNA) where: Base-Base interactions energy: -776.920 where: short stacking energy: -344.148 Base-Backbone interact. energy: 1.603 local terms energy: -423.366734 where: bonds (distance) C4'-P energy: -99.868 bonds (distance) P-C4' energy: -77.263 flat angles C4'-P-C4' energy: -120.926 flat angles P-C4'-P energy: -60.198 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 24.901 (S_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: 434 Temperature: 0.900000 Total energy: -2491.501168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.501168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.096892 (E_RNA) where: Base-Base interactions energy: -1695.485 where: short stacking energy: -713.937 Base-Backbone interact. energy: -7.969 local terms energy: -791.642500 where: bonds (distance) C4'-P energy: -131.700 bonds (distance) P-C4' energy: -147.512 flat angles C4'-P-C4' energy: -164.229 flat angles P-C4'-P energy: -115.427 tors. eta vs tors. theta energy: -232.775 Dist. restrs. and SS energy: 3.596 (S_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: 434 Temperature: 0.950000 Total energy: -2424.511124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.511124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.733153 (E_RNA) where: Base-Base interactions energy: -1719.994 where: short stacking energy: -682.343 Base-Backbone interact. energy: -3.586 local terms energy: -710.152728 where: bonds (distance) C4'-P energy: -122.959 bonds (distance) P-C4' energy: -147.212 flat angles C4'-P-C4' energy: -150.141 flat angles P-C4'-P energy: -94.671 tors. eta vs tors. theta energy: -195.170 Dist. restrs. and SS energy: 9.222 (S_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: 434 Temperature: 1.000000 Total energy: -2198.186598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.186598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.000537 (E_RNA) where: Base-Base interactions energy: -1495.506 where: short stacking energy: -644.997 Base-Backbone interact. energy: 4.772 local terms energy: -711.265999 where: bonds (distance) C4'-P energy: -123.158 bonds (distance) P-C4' energy: -128.577 flat angles C4'-P-C4' energy: -145.350 flat angles P-C4'-P energy: -110.213 tors. eta vs tors. theta energy: -203.967 Dist. restrs. and SS energy: 3.814 (S_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: 434 Temperature: 1.050000 Total energy: -2087.091437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.091437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.030438 (E_RNA) where: Base-Base interactions energy: -1407.576 where: short stacking energy: -599.836 Base-Backbone interact. energy: -2.502 local terms energy: -689.952121 where: bonds (distance) C4'-P energy: -129.580 bonds (distance) P-C4' energy: -134.052 flat angles C4'-P-C4' energy: -141.480 flat angles P-C4'-P energy: -92.644 tors. eta vs tors. theta energy: -192.197 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1959.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.903339 (E_RNA) where: Base-Base interactions energy: -1322.469 where: short stacking energy: -542.203 Base-Backbone interact. energy: 1.416 local terms energy: -641.850357 where: bonds (distance) C4'-P energy: -117.487 bonds (distance) P-C4' energy: -124.454 flat angles C4'-P-C4' energy: -140.905 flat angles P-C4'-P energy: -97.408 tors. eta vs tors. theta energy: -161.598 Dist. restrs. and SS energy: 3.285 (S_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: 434 Temperature: 1.150000 Total energy: -1858.635510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.635510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.227222 (E_RNA) where: Base-Base interactions energy: -1255.997 where: short stacking energy: -513.131 Base-Backbone interact. energy: -4.042 local terms energy: -600.188348 where: bonds (distance) C4'-P energy: -119.864 bonds (distance) P-C4' energy: -116.168 flat angles C4'-P-C4' energy: -128.092 flat angles P-C4'-P energy: -82.912 tors. eta vs tors. theta energy: -153.154 Dist. restrs. and SS energy: 1.592 (S_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: 434 Temperature: 1.200000 Total energy: -1726.974102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.974102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.805804 (E_RNA) where: Base-Base interactions energy: -1161.349 where: short stacking energy: -508.585 Base-Backbone interact. energy: 2.502 local terms energy: -575.959181 where: bonds (distance) C4'-P energy: -134.256 bonds (distance) P-C4' energy: -115.181 flat angles C4'-P-C4' energy: -112.099 flat angles P-C4'-P energy: -70.617 tors. eta vs tors. theta energy: -143.805 Dist. restrs. and SS energy: 7.832 (S_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: -1413.551751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.551751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.962316 (E_RNA) where: Base-Base interactions energy: -896.327 where: short stacking energy: -387.300 Base-Backbone interact. energy: -3.164 local terms energy: -528.471560 where: bonds (distance) C4'-P energy: -110.652 bonds (distance) P-C4' energy: -129.511 flat angles C4'-P-C4' energy: -126.607 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -93.514 Dist. restrs. and SS energy: 14.411 (S_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: 434 Temperature: 1.300000 Total energy: -1347.181348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.181348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.837471 (E_RNA) where: Base-Base interactions energy: -901.237 where: short stacking energy: -371.400 Base-Backbone interact. energy: -1.799 local terms energy: -462.801566 where: bonds (distance) C4'-P energy: -103.863 bonds (distance) P-C4' energy: -103.638 flat angles C4'-P-C4' energy: -113.752 flat angles P-C4'-P energy: -57.715 tors. eta vs tors. theta energy: -83.833 Dist. restrs. and SS energy: 18.656 (S_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: 434 Temperature: 1.350000 Total energy: -1107.691058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.691058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.343446 (E_RNA) where: Base-Base interactions energy: -736.732 where: short stacking energy: -303.056 Base-Backbone interact. energy: 4.380 local terms energy: -405.990948 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -105.679 flat angles C4'-P-C4' energy: -95.126 flat angles P-C4'-P energy: -68.801 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 30.652 (S_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: 435 Temperature: 0.900000 Total energy: -2526.750411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.750411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.564342 (E_RNA) where: Base-Base interactions energy: -1751.737 where: short stacking energy: -736.107 Base-Backbone interact. energy: 4.072 local terms energy: -782.898879 where: bonds (distance) C4'-P energy: -142.613 bonds (distance) P-C4' energy: -127.607 flat angles C4'-P-C4' energy: -166.912 flat angles P-C4'-P energy: -114.217 tors. eta vs tors. theta energy: -231.550 Dist. restrs. and SS energy: 3.814 (S_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: 435 Temperature: 0.950000 Total energy: -2394.083786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.083786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.518279 (E_RNA) where: Base-Base interactions energy: -1664.091 where: short stacking energy: -686.208 Base-Backbone interact. energy: -1.704 local terms energy: -737.723353 where: bonds (distance) C4'-P energy: -130.962 bonds (distance) P-C4' energy: -140.257 flat angles C4'-P-C4' energy: -164.865 flat angles P-C4'-P energy: -96.008 tors. eta vs tors. theta energy: -205.631 Dist. restrs. and SS energy: 9.434 (S_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: 435 Temperature: 1.000000 Total energy: -2187.971599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.971599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.423162 (E_RNA) where: Base-Base interactions energy: -1494.586 where: short stacking energy: -641.230 Base-Backbone interact. energy: -2.124 local terms energy: -696.713998 where: bonds (distance) C4'-P energy: -128.559 bonds (distance) P-C4' energy: -131.807 flat angles C4'-P-C4' energy: -146.066 flat angles P-C4'-P energy: -97.491 tors. eta vs tors. theta energy: -192.791 Dist. restrs. and SS energy: 5.452 (S_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: 435 Temperature: 1.050000 Total energy: -2132.452603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.452603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.018983 (E_RNA) where: Base-Base interactions energy: -1444.886 where: short stacking energy: -624.238 Base-Backbone interact. energy: -4.146 local terms energy: -689.986423 where: bonds (distance) C4'-P energy: -126.248 bonds (distance) P-C4' energy: -128.121 flat angles C4'-P-C4' energy: -151.273 flat angles P-C4'-P energy: -91.278 tors. eta vs tors. theta energy: -193.067 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1958.065849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.065849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.142774 (E_RNA) where: Base-Base interactions energy: -1342.929 where: short stacking energy: -569.079 Base-Backbone interact. energy: 3.439 local terms energy: -622.652968 where: bonds (distance) C4'-P energy: -108.152 bonds (distance) P-C4' energy: -123.667 flat angles C4'-P-C4' energy: -141.052 flat angles P-C4'-P energy: -87.185 tors. eta vs tors. theta energy: -162.596 Dist. restrs. and SS energy: 4.077 (S_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: 435 Temperature: 1.150000 Total energy: -1871.041552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.041552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.227622 (E_RNA) where: Base-Base interactions energy: -1262.677 where: short stacking energy: -525.704 Base-Backbone interact. energy: -2.209 local terms energy: -608.341124 where: bonds (distance) C4'-P energy: -120.386 bonds (distance) P-C4' energy: -126.787 flat angles C4'-P-C4' energy: -126.668 flat angles P-C4'-P energy: -88.431 tors. eta vs tors. theta energy: -146.069 Dist. restrs. and SS energy: 2.186 (S_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: 435 Temperature: 1.200000 Total energy: -1663.469278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.469278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.712784 (E_RNA) where: Base-Base interactions energy: -1121.497 where: short stacking energy: -449.705 Base-Backbone interact. energy: -2.178 local terms energy: -542.037635 where: bonds (distance) C4'-P energy: -110.236 bonds (distance) P-C4' energy: -128.716 flat angles C4'-P-C4' energy: -106.127 flat angles P-C4'-P energy: -81.203 tors. eta vs tors. theta energy: -115.755 Dist. restrs. and SS energy: 2.244 (S_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: -1513.255285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.255285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.338206 (E_RNA) where: Base-Base interactions energy: -1023.618 where: short stacking energy: -439.146 Base-Backbone interact. energy: 6.493 local terms energy: -503.212676 where: bonds (distance) C4'-P energy: -83.141 bonds (distance) P-C4' energy: -118.309 flat angles C4'-P-C4' energy: -131.551 flat angles P-C4'-P energy: -68.423 tors. eta vs tors. theta energy: -101.789 Dist. restrs. and SS energy: 7.083 (S_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: 435 Temperature: 1.300000 Total energy: -1357.211540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.211540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.018718 (E_RNA) where: Base-Base interactions energy: -884.280 where: short stacking energy: -365.810 Base-Backbone interact. energy: -2.668 local terms energy: -486.070739 where: bonds (distance) C4'-P energy: -104.151 bonds (distance) P-C4' energy: -124.185 flat angles C4'-P-C4' energy: -101.152 flat angles P-C4'-P energy: -72.554 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: 15.807 (S_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: 435 Temperature: 1.350000 Total energy: -1140.712161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.712161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.038208 (E_RNA) where: Base-Base interactions energy: -715.382 where: short stacking energy: -296.418 Base-Backbone interact. energy: -4.162 local terms energy: -446.494086 where: bonds (distance) C4'-P energy: -87.300 bonds (distance) P-C4' energy: -116.113 flat angles C4'-P-C4' energy: -115.209 flat angles P-C4'-P energy: -71.037 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 25.326 (S_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: 436 Temperature: 0.900000 Total energy: -2485.891084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.891084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.152947 (E_RNA) where: Base-Base interactions energy: -1688.730 where: short stacking energy: -703.320 Base-Backbone interact. energy: -8.865 local terms energy: -792.558237 where: bonds (distance) C4'-P energy: -150.513 bonds (distance) P-C4' energy: -144.475 flat angles C4'-P-C4' energy: -144.328 flat angles P-C4'-P energy: -115.557 tors. eta vs tors. theta energy: -237.684 Dist. restrs. and SS energy: 4.262 (S_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: 436 Temperature: 0.950000 Total energy: -2376.861824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.861824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.736580 (E_RNA) where: Base-Base interactions energy: -1650.645 where: short stacking energy: -675.607 Base-Backbone interact. energy: -7.571 local terms energy: -727.520693 where: bonds (distance) C4'-P energy: -120.331 bonds (distance) P-C4' energy: -150.707 flat angles C4'-P-C4' energy: -169.495 flat angles P-C4'-P energy: -81.071 tors. eta vs tors. theta energy: -205.917 Dist. restrs. and SS energy: 8.875 (S_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: 436 Temperature: 1.000000 Total energy: -2217.414922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.414922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.037202 (E_RNA) where: Base-Base interactions energy: -1506.472 where: short stacking energy: -660.264 Base-Backbone interact. energy: -1.044 local terms energy: -714.520774 where: bonds (distance) C4'-P energy: -123.771 bonds (distance) P-C4' energy: -142.518 flat angles C4'-P-C4' energy: -148.331 flat angles P-C4'-P energy: -99.411 tors. eta vs tors. theta energy: -200.490 Dist. restrs. and SS energy: 4.622 (S_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: 436 Temperature: 1.050000 Total energy: -2145.031422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.031422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.294820 (E_RNA) where: Base-Base interactions energy: -1492.845 where: short stacking energy: -641.296 Base-Backbone interact. energy: 4.552 local terms energy: -663.002045 where: bonds (distance) C4'-P energy: -128.705 bonds (distance) P-C4' energy: -119.309 flat angles C4'-P-C4' energy: -142.043 flat angles P-C4'-P energy: -79.881 tors. eta vs tors. theta energy: -193.064 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1959.103320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.103320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.152153 (E_RNA) where: Base-Base interactions energy: -1357.690 where: short stacking energy: -525.439 Base-Backbone interact. energy: -0.740 local terms energy: -602.723020 where: bonds (distance) C4'-P energy: -116.444 bonds (distance) P-C4' energy: -120.301 flat angles C4'-P-C4' energy: -134.127 flat angles P-C4'-P energy: -81.048 tors. eta vs tors. theta energy: -150.804 Dist. restrs. and SS energy: 2.049 (S_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: 436 Temperature: 1.150000 Total energy: -1910.016054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.016054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.764122 (E_RNA) where: Base-Base interactions energy: -1288.067 where: short stacking energy: -531.883 Base-Backbone interact. energy: 3.295 local terms energy: -626.992497 where: bonds (distance) C4'-P energy: -108.189 bonds (distance) P-C4' energy: -133.328 flat angles C4'-P-C4' energy: -144.739 flat angles P-C4'-P energy: -97.421 tors. eta vs tors. theta energy: -143.315 Dist. restrs. and SS energy: 1.748 (S_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: 436 Temperature: 1.200000 Total energy: -1739.589887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.589887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.431822 (E_RNA) where: Base-Base interactions energy: -1199.883 where: short stacking energy: -491.127 Base-Backbone interact. energy: -4.279 local terms energy: -540.270209 where: bonds (distance) C4'-P energy: -121.408 bonds (distance) P-C4' energy: -102.673 flat angles C4'-P-C4' energy: -102.124 flat angles P-C4'-P energy: -67.853 tors. eta vs tors. theta energy: -146.211 Dist. restrs. and SS energy: 4.842 (S_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: 436 Temperature: 1.250000 Total energy: -1539.774910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.774910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.399728 (E_RNA) where: Base-Base interactions energy: -1028.095 where: short stacking energy: -440.192 Base-Backbone interact. energy: 11.388 local terms energy: -526.692726 where: bonds (distance) C4'-P energy: -106.261 bonds (distance) P-C4' energy: -115.822 flat angles C4'-P-C4' energy: -112.620 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -112.995 Dist. restrs. and SS energy: 3.625 (S_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: 436 Temperature: 1.300000 Total energy: -1353.945378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.945378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.564765 (E_RNA) where: Base-Base interactions energy: -888.396 where: short stacking energy: -357.773 Base-Backbone interact. energy: -0.559 local terms energy: -473.609925 where: bonds (distance) C4'-P energy: -114.380 bonds (distance) P-C4' energy: -100.582 flat angles C4'-P-C4' energy: -121.869 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 8.619 (S_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: 436 Temperature: 1.350000 Total energy: -1157.074249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.074249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.139409 (E_RNA) where: Base-Base interactions energy: -745.637 where: short stacking energy: -299.974 Base-Backbone interact. energy: -2.816 local terms energy: -426.686133 where: bonds (distance) C4'-P energy: -99.191 bonds (distance) P-C4' energy: -109.211 flat angles C4'-P-C4' energy: -108.792 flat angles P-C4'-P energy: -67.250 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 18.065 (S_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: 437 Temperature: 0.900000 Total energy: -2502.074426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.074426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.615490 (E_RNA) where: Base-Base interactions energy: -1709.503 where: short stacking energy: -714.361 Base-Backbone interact. energy: -9.706 local terms energy: -787.405970 where: bonds (distance) C4'-P energy: -140.146 bonds (distance) P-C4' energy: -142.362 flat angles C4'-P-C4' energy: -160.224 flat angles P-C4'-P energy: -106.759 tors. eta vs tors. theta energy: -237.915 Dist. restrs. and SS energy: 4.541 (S_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: 437 Temperature: 0.950000 Total energy: -2374.464275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.464275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.572523 (E_RNA) where: Base-Base interactions energy: -1651.081 where: short stacking energy: -679.155 Base-Backbone interact. energy: 0.326 local terms energy: -731.816629 where: bonds (distance) C4'-P energy: -138.946 bonds (distance) P-C4' energy: -128.601 flat angles C4'-P-C4' energy: -152.180 flat angles P-C4'-P energy: -103.290 tors. eta vs tors. theta energy: -208.800 Dist. restrs. and SS energy: 8.108 (S_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: 437 Temperature: 1.000000 Total energy: -2234.237174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.237174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.928736 (E_RNA) where: Base-Base interactions energy: -1521.721 where: short stacking energy: -680.978 Base-Backbone interact. energy: -3.213 local terms energy: -714.994686 where: bonds (distance) C4'-P energy: -126.386 bonds (distance) P-C4' energy: -125.699 flat angles C4'-P-C4' energy: -153.542 flat angles P-C4'-P energy: -94.803 tors. eta vs tors. theta energy: -214.565 Dist. restrs. and SS energy: 5.692 (S_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: 437 Temperature: 1.050000 Total energy: -2159.522846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.522846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.163028 (E_RNA) where: Base-Base interactions energy: -1459.167 where: short stacking energy: -637.514 Base-Backbone interact. energy: -1.729 local terms energy: -705.267117 where: bonds (distance) C4'-P energy: -113.203 bonds (distance) P-C4' energy: -148.354 flat angles C4'-P-C4' energy: -140.301 flat angles P-C4'-P energy: -94.979 tors. eta vs tors. theta energy: -208.429 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2010.707577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.707577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.083921 (E_RNA) where: Base-Base interactions energy: -1382.665 where: short stacking energy: -584.932 Base-Backbone interact. energy: -4.107 local terms energy: -625.312445 where: bonds (distance) C4'-P energy: -113.879 bonds (distance) P-C4' energy: -123.618 flat angles C4'-P-C4' energy: -134.761 flat angles P-C4'-P energy: -91.484 tors. eta vs tors. theta energy: -161.571 Dist. restrs. and SS energy: 1.376 (S_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: 437 Temperature: 1.150000 Total energy: -1853.595984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.595984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.816295 (E_RNA) where: Base-Base interactions energy: -1246.903 where: short stacking energy: -523.952 Base-Backbone interact. energy: -3.994 local terms energy: -604.918795 where: bonds (distance) C4'-P energy: -104.652 bonds (distance) P-C4' energy: -137.507 flat angles C4'-P-C4' energy: -139.091 flat angles P-C4'-P energy: -83.474 tors. eta vs tors. theta energy: -140.195 Dist. restrs. and SS energy: 2.220 (S_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: 437 Temperature: 1.200000 Total energy: -1740.764040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.764040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.747174 (E_RNA) where: Base-Base interactions energy: -1153.979 where: short stacking energy: -487.482 Base-Backbone interact. energy: -2.063 local terms energy: -587.705702 where: bonds (distance) C4'-P energy: -119.574 bonds (distance) P-C4' energy: -103.632 flat angles C4'-P-C4' energy: -143.239 flat angles P-C4'-P energy: -75.866 tors. eta vs tors. theta energy: -145.394 Dist. restrs. and SS energy: 2.983 (S_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: 437 Temperature: 1.250000 Total energy: -1489.128681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.128681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.579652 (E_RNA) where: Base-Base interactions energy: -980.146 where: short stacking energy: -436.178 Base-Backbone interact. energy: 1.632 local terms energy: -516.065047 where: bonds (distance) C4'-P energy: -103.217 bonds (distance) P-C4' energy: -109.921 flat angles C4'-P-C4' energy: -130.509 flat angles P-C4'-P energy: -72.496 tors. eta vs tors. theta energy: -99.923 Dist. restrs. and SS energy: 5.451 (S_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: 437 Temperature: 1.300000 Total energy: -1338.519244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.519244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.424468 (E_RNA) where: Base-Base interactions energy: -834.713 where: short stacking energy: -348.347 Base-Backbone interact. energy: 2.779 local terms energy: -510.489482 where: bonds (distance) C4'-P energy: -97.904 bonds (distance) P-C4' energy: -130.249 flat angles C4'-P-C4' energy: -123.107 flat angles P-C4'-P energy: -78.546 tors. eta vs tors. theta energy: -80.684 Dist. restrs. and SS energy: 3.905 (S_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: 437 Temperature: 1.350000 Total energy: -1157.274824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.274824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.964550 (E_RNA) where: Base-Base interactions energy: -744.305 where: short stacking energy: -340.224 Base-Backbone interact. energy: 4.115 local terms energy: -436.773871 where: bonds (distance) C4'-P energy: -118.810 bonds (distance) P-C4' energy: -104.869 flat angles C4'-P-C4' energy: -97.947 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 19.690 (S_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: 438 Temperature: 0.900000 Total energy: -2527.729159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.729159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.038542 (E_RNA) where: Base-Base interactions energy: -1743.999 where: short stacking energy: -733.044 Base-Backbone interact. energy: -3.408 local terms energy: -785.630900 where: bonds (distance) C4'-P energy: -139.539 bonds (distance) P-C4' energy: -140.934 flat angles C4'-P-C4' energy: -168.579 flat angles P-C4'-P energy: -104.373 tors. eta vs tors. theta energy: -232.206 Dist. restrs. and SS energy: 5.309 (S_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: -2377.604191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.604191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.585776 (E_RNA) where: Base-Base interactions energy: -1649.870 where: short stacking energy: -677.863 Base-Backbone interact. energy: -1.687 local terms energy: -734.028168 where: bonds (distance) C4'-P energy: -136.174 bonds (distance) P-C4' energy: -131.681 flat angles C4'-P-C4' energy: -155.218 flat angles P-C4'-P energy: -109.298 tors. eta vs tors. theta energy: -201.657 Dist. restrs. and SS energy: 7.982 (S_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: 438 Temperature: 1.000000 Total energy: -2216.338280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.338280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.244862 (E_RNA) where: Base-Base interactions energy: -1483.795 where: short stacking energy: -662.409 Base-Backbone interact. energy: -0.861 local terms energy: -737.589112 where: bonds (distance) C4'-P energy: -131.817 bonds (distance) P-C4' energy: -127.223 flat angles C4'-P-C4' energy: -159.553 flat angles P-C4'-P energy: -97.853 tors. eta vs tors. theta energy: -221.144 Dist. restrs. and SS energy: 5.907 (S_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: 438 Temperature: 1.050000 Total energy: -2117.881030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.881030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.580008 (E_RNA) where: Base-Base interactions energy: -1438.451 where: short stacking energy: -629.697 Base-Backbone interact. energy: 3.651 local terms energy: -690.779647 where: bonds (distance) C4'-P energy: -122.833 bonds (distance) P-C4' energy: -110.865 flat angles C4'-P-C4' energy: -157.058 flat angles P-C4'-P energy: -97.487 tors. eta vs tors. theta energy: -202.536 Dist. restrs. and SS energy: 7.699 (S_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: 438 Temperature: 1.100000 Total energy: -1997.796123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.796123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.906571 (E_RNA) where: Base-Base interactions energy: -1364.863 where: short stacking energy: -559.438 Base-Backbone interact. energy: 3.623 local terms energy: -638.666644 where: bonds (distance) C4'-P energy: -130.539 bonds (distance) P-C4' energy: -143.854 flat angles C4'-P-C4' energy: -126.897 flat angles P-C4'-P energy: -72.112 tors. eta vs tors. theta energy: -165.264 Dist. restrs. and SS energy: 2.110 (S_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: 438 Temperature: 1.150000 Total energy: -1839.181711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.181711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.405312 (E_RNA) where: Base-Base interactions energy: -1258.069 where: short stacking energy: -510.914 Base-Backbone interact. energy: -2.516 local terms energy: -579.820140 where: bonds (distance) C4'-P energy: -109.246 bonds (distance) P-C4' energy: -93.772 flat angles C4'-P-C4' energy: -135.889 flat angles P-C4'-P energy: -101.975 tors. eta vs tors. theta energy: -138.939 Dist. restrs. and SS energy: 1.224 (S_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: 438 Temperature: 1.200000 Total energy: -1809.202249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.202249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.456668 (E_RNA) where: Base-Base interactions energy: -1224.080 where: short stacking energy: -528.893 Base-Backbone interact. energy: -1.466 local terms energy: -585.910880 where: bonds (distance) C4'-P energy: -107.636 bonds (distance) P-C4' energy: -107.639 flat angles C4'-P-C4' energy: -147.590 flat angles P-C4'-P energy: -75.516 tors. eta vs tors. theta energy: -147.529 Dist. restrs. and SS energy: 2.254 (S_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: 438 Temperature: 1.250000 Total energy: -1464.035507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.035507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.544459 (E_RNA) where: Base-Base interactions energy: -977.843 where: short stacking energy: -390.269 Base-Backbone interact. energy: -1.479 local terms energy: -490.222597 where: bonds (distance) C4'-P energy: -104.562 bonds (distance) P-C4' energy: -115.672 flat angles C4'-P-C4' energy: -120.482 flat angles P-C4'-P energy: -56.493 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: 5.509 (S_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: 438 Temperature: 1.300000 Total energy: -1386.897890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.897890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.096129 (E_RNA) where: Base-Base interactions energy: -930.803 where: short stacking energy: -389.039 Base-Backbone interact. energy: 0.237 local terms energy: -462.529978 where: bonds (distance) C4'-P energy: -118.971 bonds (distance) P-C4' energy: -89.843 flat angles C4'-P-C4' energy: -118.375 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: 6.198 (S_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: 438 Temperature: 1.350000 Total energy: -1131.652413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.652413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.984164 (E_RNA) where: Base-Base interactions energy: -749.901 where: short stacking energy: -314.939 Base-Backbone interact. energy: -3.104 local terms energy: -388.979431 where: bonds (distance) C4'-P energy: -100.463 bonds (distance) P-C4' energy: -91.931 flat angles C4'-P-C4' energy: -99.139 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 10.332 (S_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: 439 Temperature: 0.900000 Total energy: -2499.896070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.896070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.432530 (E_RNA) where: Base-Base interactions energy: -1707.914 where: short stacking energy: -738.862 Base-Backbone interact. energy: -2.365 local terms energy: -794.153017 where: bonds (distance) C4'-P energy: -145.258 bonds (distance) P-C4' energy: -145.278 flat angles C4'-P-C4' energy: -158.657 flat angles P-C4'-P energy: -97.433 tors. eta vs tors. theta energy: -247.527 Dist. restrs. and SS energy: 4.536 (S_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: -2363.611683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.611683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.707016 (E_RNA) where: Base-Base interactions energy: -1667.691 where: short stacking energy: -642.166 Base-Backbone interact. energy: 0.319 local terms energy: -705.335222 where: bonds (distance) C4'-P energy: -134.432 bonds (distance) P-C4' energy: -144.303 flat angles C4'-P-C4' energy: -141.417 flat angles P-C4'-P energy: -89.162 tors. eta vs tors. theta energy: -196.020 Dist. restrs. and SS energy: 9.095 (S_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: 439 Temperature: 1.000000 Total energy: -2226.419796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.419796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.584494 (E_RNA) where: Base-Base interactions energy: -1504.046 where: short stacking energy: -642.163 Base-Backbone interact. energy: -2.051 local terms energy: -724.487054 where: bonds (distance) C4'-P energy: -130.047 bonds (distance) P-C4' energy: -144.218 flat angles C4'-P-C4' energy: -140.631 flat angles P-C4'-P energy: -101.392 tors. eta vs tors. theta energy: -208.199 Dist. restrs. and SS energy: 4.165 (S_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: 439 Temperature: 1.050000 Total energy: -2154.946292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.946292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.895941 (E_RNA) where: Base-Base interactions energy: -1480.331 where: short stacking energy: -619.045 Base-Backbone interact. energy: -1.648 local terms energy: -678.916357 where: bonds (distance) C4'-P energy: -95.343 bonds (distance) P-C4' energy: -141.909 flat angles C4'-P-C4' energy: -147.925 flat angles P-C4'-P energy: -95.516 tors. eta vs tors. theta energy: -198.224 Dist. restrs. and SS energy: 5.950 (S_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: -2008.984939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.984939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.536819 (E_RNA) where: Base-Base interactions energy: -1379.288 where: short stacking energy: -564.420 Base-Backbone interact. energy: -3.980 local terms energy: -629.269045 where: bonds (distance) C4'-P energy: -119.352 bonds (distance) P-C4' energy: -113.059 flat angles C4'-P-C4' energy: -151.205 flat angles P-C4'-P energy: -91.047 tors. eta vs tors. theta energy: -154.607 Dist. restrs. and SS energy: 3.552 (S_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: 439 Temperature: 1.150000 Total energy: -1836.976761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.976761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.116695 (E_RNA) where: Base-Base interactions energy: -1211.487 where: short stacking energy: -524.377 Base-Backbone interact. energy: -1.771 local terms energy: -625.859013 where: bonds (distance) C4'-P energy: -120.272 bonds (distance) P-C4' energy: -132.739 flat angles C4'-P-C4' energy: -135.011 flat angles P-C4'-P energy: -88.329 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: 2.140 (S_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: 439 Temperature: 1.200000 Total energy: -1733.916557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.916557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.801958 (E_RNA) where: Base-Base interactions energy: -1139.088 where: short stacking energy: -471.396 Base-Backbone interact. energy: -2.249 local terms energy: -594.464441 where: bonds (distance) C4'-P energy: -113.819 bonds (distance) P-C4' energy: -117.629 flat angles C4'-P-C4' energy: -128.687 flat angles P-C4'-P energy: -84.768 tors. eta vs tors. theta energy: -149.562 Dist. restrs. and SS energy: 1.885 (S_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: 439 Temperature: 1.250000 Total energy: -1450.166647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.166647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.490164 (E_RNA) where: Base-Base interactions energy: -922.452 where: short stacking energy: -396.620 Base-Backbone interact. energy: 4.453 local terms energy: -551.491690 where: bonds (distance) C4'-P energy: -103.945 bonds (distance) P-C4' energy: -127.492 flat angles C4'-P-C4' energy: -143.290 flat angles P-C4'-P energy: -70.937 tors. eta vs tors. theta energy: -105.829 Dist. restrs. and SS energy: 19.324 (S_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: 439 Temperature: 1.300000 Total energy: -1388.754674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.754674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.029846 (E_RNA) where: Base-Base interactions energy: -926.125 where: short stacking energy: -404.344 Base-Backbone interact. energy: -2.721 local terms energy: -467.182967 where: bonds (distance) C4'-P energy: -99.701 bonds (distance) P-C4' energy: -111.975 flat angles C4'-P-C4' energy: -106.187 flat angles P-C4'-P energy: -55.287 tors. eta vs tors. theta energy: -94.034 Dist. restrs. and SS energy: 7.275 (S_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: 439 Temperature: 1.350000 Total energy: -1109.465475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.465475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.440170 (E_RNA) where: Base-Base interactions energy: -715.324 where: short stacking energy: -301.128 Base-Backbone interact. energy: 4.567 local terms energy: -415.683414 where: bonds (distance) C4'-P energy: -118.199 bonds (distance) P-C4' energy: -93.790 flat angles C4'-P-C4' energy: -117.608 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 16.975 (S_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: 440 Temperature: 0.900000 Total energy: -2486.058021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.058021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.509014 (E_RNA) where: Base-Base interactions energy: -1712.313 where: short stacking energy: -709.546 Base-Backbone interact. energy: -7.649 local terms energy: -769.547653 where: bonds (distance) C4'-P energy: -124.715 bonds (distance) P-C4' energy: -150.078 flat angles C4'-P-C4' energy: -155.783 flat angles P-C4'-P energy: -109.267 tors. eta vs tors. theta energy: -229.705 Dist. restrs. and SS energy: 3.451 (S_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: -2365.912119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.912119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.609807 (E_RNA) where: Base-Base interactions energy: -1663.199 where: short stacking energy: -673.277 Base-Backbone interact. energy: -9.029 local terms energy: -702.382294 where: bonds (distance) C4'-P energy: -133.377 bonds (distance) P-C4' energy: -130.918 flat angles C4'-P-C4' energy: -155.991 flat angles P-C4'-P energy: -87.946 tors. eta vs tors. theta energy: -194.150 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2240.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.866016 (E_RNA) where: Base-Base interactions energy: -1530.336 where: short stacking energy: -659.612 Base-Backbone interact. energy: -3.767 local terms energy: -712.763531 where: bonds (distance) C4'-P energy: -126.087 bonds (distance) P-C4' energy: -123.826 flat angles C4'-P-C4' energy: -145.570 flat angles P-C4'-P energy: -105.911 tors. eta vs tors. theta energy: -211.370 Dist. restrs. and SS energy: 6.546 (S_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: 440 Temperature: 1.050000 Total energy: -2131.967174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.967174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.139992 (E_RNA) where: Base-Base interactions energy: -1440.885 where: short stacking energy: -614.985 Base-Backbone interact. energy: 3.669 local terms energy: -697.923173 where: bonds (distance) C4'-P energy: -120.894 bonds (distance) P-C4' energy: -125.743 flat angles C4'-P-C4' energy: -142.972 flat angles P-C4'-P energy: -118.042 tors. eta vs tors. theta energy: -190.273 Dist. restrs. and SS energy: 3.173 (S_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: -2008.641711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.641711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.892764 (E_RNA) where: Base-Base interactions energy: -1389.128 where: short stacking energy: -585.610 Base-Backbone interact. energy: -3.853 local terms energy: -617.911846 where: bonds (distance) C4'-P energy: -104.326 bonds (distance) P-C4' energy: -130.375 flat angles C4'-P-C4' energy: -142.617 flat angles P-C4'-P energy: -84.301 tors. eta vs tors. theta energy: -156.293 Dist. restrs. and SS energy: 2.251 (S_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: 440 Temperature: 1.150000 Total energy: -1846.752961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.752961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.542645 (E_RNA) where: Base-Base interactions energy: -1237.555 where: short stacking energy: -531.936 Base-Backbone interact. energy: -2.894 local terms energy: -608.093219 where: bonds (distance) C4'-P energy: -122.529 bonds (distance) P-C4' energy: -122.090 flat angles C4'-P-C4' energy: -130.191 flat angles P-C4'-P energy: -88.625 tors. eta vs tors. theta energy: -144.658 Dist. restrs. and SS energy: 1.790 (S_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: 440 Temperature: 1.200000 Total energy: -1685.705854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.705854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.865769 (E_RNA) where: Base-Base interactions energy: -1108.350 where: short stacking energy: -476.075 Base-Backbone interact. energy: 0.828 local terms energy: -594.343775 where: bonds (distance) C4'-P energy: -121.087 bonds (distance) P-C4' energy: -132.593 flat angles C4'-P-C4' energy: -129.272 flat angles P-C4'-P energy: -84.447 tors. eta vs tors. theta energy: -126.946 Dist. restrs. and SS energy: 16.160 (S_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: 440 Temperature: 1.250000 Total energy: -1445.885621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.885621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.023213 (E_RNA) where: Base-Base interactions energy: -917.041 where: short stacking energy: -387.041 Base-Backbone interact. energy: -2.525 local terms energy: -532.457709 where: bonds (distance) C4'-P energy: -115.136 bonds (distance) P-C4' energy: -126.965 flat angles C4'-P-C4' energy: -131.479 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -90.698 Dist. restrs. and SS energy: 6.138 (S_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: 440 Temperature: 1.300000 Total energy: -1361.107552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.107552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.766014 (E_RNA) where: Base-Base interactions energy: -886.383 where: short stacking energy: -381.313 Base-Backbone interact. energy: -0.490 local terms energy: -484.893606 where: bonds (distance) C4'-P energy: -108.837 bonds (distance) P-C4' energy: -118.574 flat angles C4'-P-C4' energy: -115.518 flat angles P-C4'-P energy: -61.423 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 10.658 (S_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: 440 Temperature: 1.350000 Total energy: -1087.179958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.179958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.402196 (E_RNA) where: Base-Base interactions energy: -699.935 where: short stacking energy: -295.730 Base-Backbone interact. energy: 1.790 local terms energy: -415.257688 where: bonds (distance) C4'-P energy: -95.451 bonds (distance) P-C4' energy: -118.220 flat angles C4'-P-C4' energy: -100.609 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 26.222 (S_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: 441 Temperature: 0.900000 Total energy: -2497.121701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.121701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.286588 (E_RNA) where: Base-Base interactions energy: -1707.076 where: short stacking energy: -719.711 Base-Backbone interact. energy: -9.120 local terms energy: -784.090860 where: bonds (distance) C4'-P energy: -143.281 bonds (distance) P-C4' energy: -140.368 flat angles C4'-P-C4' energy: -160.830 flat angles P-C4'-P energy: -113.149 tors. eta vs tors. theta energy: -226.462 Dist. restrs. and SS energy: 3.165 (S_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: -2398.454805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.454805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.127328 (E_RNA) where: Base-Base interactions energy: -1680.406 where: short stacking energy: -666.639 Base-Backbone interact. energy: 0.883 local terms energy: -727.604600 where: bonds (distance) C4'-P energy: -128.752 bonds (distance) P-C4' energy: -143.719 flat angles C4'-P-C4' energy: -162.169 flat angles P-C4'-P energy: -94.833 tors. eta vs tors. theta energy: -198.132 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2250.250959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.250959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.297645 (E_RNA) where: Base-Base interactions energy: -1538.774 where: short stacking energy: -643.488 Base-Backbone interact. energy: -5.774 local terms energy: -709.749961 where: bonds (distance) C4'-P energy: -134.773 bonds (distance) P-C4' energy: -126.005 flat angles C4'-P-C4' energy: -152.926 flat angles P-C4'-P energy: -93.692 tors. eta vs tors. theta energy: -202.353 Dist. restrs. and SS energy: 4.047 (S_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: 441 Temperature: 1.050000 Total energy: -2114.059672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.059672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.521220 (E_RNA) where: Base-Base interactions energy: -1403.180 where: short stacking energy: -596.147 Base-Backbone interact. energy: -2.194 local terms energy: -712.146363 where: bonds (distance) C4'-P energy: -135.922 bonds (distance) P-C4' energy: -134.942 flat angles C4'-P-C4' energy: -154.340 flat angles P-C4'-P energy: -87.729 tors. eta vs tors. theta energy: -199.214 Dist. restrs. and SS energy: 3.462 (S_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: 441 Temperature: 1.100000 Total energy: -1999.613928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.613928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.127574 (E_RNA) where: Base-Base interactions energy: -1376.243 where: short stacking energy: -559.933 Base-Backbone interact. energy: -6.055 local terms energy: -618.829569 where: bonds (distance) C4'-P energy: -113.729 bonds (distance) P-C4' energy: -122.681 flat angles C4'-P-C4' energy: -131.049 flat angles P-C4'-P energy: -100.648 tors. eta vs tors. theta energy: -150.723 Dist. restrs. and SS energy: 1.514 (S_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: 441 Temperature: 1.150000 Total energy: -1874.121100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.121100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.592895 (E_RNA) where: Base-Base interactions energy: -1249.968 where: short stacking energy: -547.650 Base-Backbone interact. energy: -1.204 local terms energy: -625.420300 where: bonds (distance) C4'-P energy: -116.064 bonds (distance) P-C4' energy: -125.136 flat angles C4'-P-C4' energy: -133.908 flat angles P-C4'-P energy: -88.277 tors. eta vs tors. theta energy: -162.034 Dist. restrs. and SS energy: 2.472 (S_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: 441 Temperature: 1.200000 Total energy: -1685.337016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.337016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.694088 (E_RNA) where: Base-Base interactions energy: -1143.269 where: short stacking energy: -472.169 Base-Backbone interact. energy: 1.291 local terms energy: -545.715714 where: bonds (distance) C4'-P energy: -119.857 bonds (distance) P-C4' energy: -97.858 flat angles C4'-P-C4' energy: -131.673 flat angles P-C4'-P energy: -66.571 tors. eta vs tors. theta energy: -129.757 Dist. restrs. and SS energy: 2.357 (S_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: 441 Temperature: 1.250000 Total energy: -1495.464591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.464591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.953329 (E_RNA) where: Base-Base interactions energy: -993.575 where: short stacking energy: -425.973 Base-Backbone interact. energy: 4.495 local terms energy: -510.873255 where: bonds (distance) C4'-P energy: -97.546 bonds (distance) P-C4' energy: -109.766 flat angles C4'-P-C4' energy: -121.254 flat angles P-C4'-P energy: -71.086 tors. eta vs tors. theta energy: -111.222 Dist. restrs. and SS energy: 4.489 (S_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: 441 Temperature: 1.300000 Total energy: -1404.468539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.468539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.916554 (E_RNA) where: Base-Base interactions energy: -917.399 where: short stacking energy: -389.312 Base-Backbone interact. energy: -4.449 local terms energy: -496.069263 where: bonds (distance) C4'-P energy: -115.629 bonds (distance) P-C4' energy: -125.256 flat angles C4'-P-C4' energy: -115.697 flat angles P-C4'-P energy: -53.098 tors. eta vs tors. theta energy: -86.390 Dist. restrs. and SS energy: 13.448 (S_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: 441 Temperature: 1.350000 Total energy: -1105.064696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.064696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.548313 (E_RNA) where: Base-Base interactions energy: -704.142 where: short stacking energy: -308.331 Base-Backbone interact. energy: -3.410 local terms energy: -419.996951 where: bonds (distance) C4'-P energy: -114.215 bonds (distance) P-C4' energy: -102.734 flat angles C4'-P-C4' energy: -99.807 flat angles P-C4'-P energy: -57.013 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 22.484 (S_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: 442 Temperature: 0.900000 Total energy: -2493.116031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.116031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.391508 (E_RNA) where: Base-Base interactions energy: -1705.690 where: short stacking energy: -711.022 Base-Backbone interact. energy: -2.326 local terms energy: -789.375187 where: bonds (distance) C4'-P energy: -139.703 bonds (distance) P-C4' energy: -152.168 flat angles C4'-P-C4' energy: -165.418 flat angles P-C4'-P energy: -109.156 tors. eta vs tors. theta energy: -222.931 Dist. restrs. and SS energy: 4.275 (S_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: 442 Temperature: 0.950000 Total energy: -2395.169389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.169389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.781417 (E_RNA) where: Base-Base interactions energy: -1686.526 where: short stacking energy: -695.324 Base-Backbone interact. energy: -3.864 local terms energy: -713.391085 where: bonds (distance) C4'-P energy: -130.807 bonds (distance) P-C4' energy: -125.736 flat angles C4'-P-C4' energy: -145.718 flat angles P-C4'-P energy: -104.666 tors. eta vs tors. theta energy: -206.465 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2220.211027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.211027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.175351 (E_RNA) where: Base-Base interactions energy: -1511.453 where: short stacking energy: -643.103 Base-Backbone interact. energy: -3.466 local terms energy: -710.255755 where: bonds (distance) C4'-P energy: -144.812 bonds (distance) P-C4' energy: -124.060 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -103.311 tors. eta vs tors. theta energy: -195.087 Dist. restrs. and SS energy: 4.964 (S_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: 442 Temperature: 1.050000 Total energy: -2081.994833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.994833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.562283 (E_RNA) where: Base-Base interactions energy: -1425.636 where: short stacking energy: -598.928 Base-Backbone interact. energy: -0.801 local terms energy: -657.124767 where: bonds (distance) C4'-P energy: -131.897 bonds (distance) P-C4' energy: -121.316 flat angles C4'-P-C4' energy: -136.978 flat angles P-C4'-P energy: -84.685 tors. eta vs tors. theta energy: -182.248 Dist. restrs. and SS energy: 1.567 (S_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: 442 Temperature: 1.100000 Total energy: -1962.072327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.072327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.049117 (E_RNA) where: Base-Base interactions energy: -1346.090 where: short stacking energy: -541.746 Base-Backbone interact. energy: -5.030 local terms energy: -613.929030 where: bonds (distance) C4'-P energy: -118.737 bonds (distance) P-C4' energy: -123.788 flat angles C4'-P-C4' energy: -132.646 flat angles P-C4'-P energy: -85.208 tors. eta vs tors. theta energy: -153.549 Dist. restrs. and SS energy: 2.977 (S_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: 442 Temperature: 1.150000 Total energy: -1935.941103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.941103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.613466 (E_RNA) where: Base-Base interactions energy: -1302.210 where: short stacking energy: -565.139 Base-Backbone interact. energy: -1.166 local terms energy: -635.237792 where: bonds (distance) C4'-P energy: -125.536 bonds (distance) P-C4' energy: -117.873 flat angles C4'-P-C4' energy: -131.534 flat angles P-C4'-P energy: -99.513 tors. eta vs tors. theta energy: -160.781 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1726.330814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.330814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.772201 (E_RNA) where: Base-Base interactions energy: -1130.210 where: short stacking energy: -455.094 Base-Backbone interact. energy: -3.450 local terms energy: -594.112427 where: bonds (distance) C4'-P energy: -109.498 bonds (distance) P-C4' energy: -126.304 flat angles C4'-P-C4' energy: -125.674 flat angles P-C4'-P energy: -91.884 tors. eta vs tors. theta energy: -140.752 Dist. restrs. and SS energy: 1.441 (S_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: 442 Temperature: 1.250000 Total energy: -1522.967439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.967439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.303361 (E_RNA) where: Base-Base interactions energy: -1010.748 where: short stacking energy: -436.191 Base-Backbone interact. energy: 4.278 local terms energy: -520.833106 where: bonds (distance) C4'-P energy: -99.466 bonds (distance) P-C4' energy: -99.613 flat angles C4'-P-C4' energy: -136.988 flat angles P-C4'-P energy: -73.434 tors. eta vs tors. theta energy: -111.332 Dist. restrs. and SS energy: 4.336 (S_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: 442 Temperature: 1.300000 Total energy: -1401.071706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.071706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.542977 (E_RNA) where: Base-Base interactions energy: -905.038 where: short stacking energy: -391.629 Base-Backbone interact. energy: 0.099 local terms energy: -502.603756 where: bonds (distance) C4'-P energy: -102.534 bonds (distance) P-C4' energy: -109.801 flat angles C4'-P-C4' energy: -133.381 flat angles P-C4'-P energy: -65.570 tors. eta vs tors. theta energy: -91.317 Dist. restrs. and SS energy: 6.471 (S_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: 442 Temperature: 1.350000 Total energy: -1101.346105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.346105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.882542 (E_RNA) where: Base-Base interactions energy: -705.716 where: short stacking energy: -254.734 Base-Backbone interact. energy: 1.297 local terms energy: -411.463107 where: bonds (distance) C4'-P energy: -108.098 bonds (distance) P-C4' energy: -105.090 flat angles C4'-P-C4' energy: -108.738 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 14.536 (S_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: 443 Temperature: 0.900000 Total energy: -2506.427261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.427261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.954150 (E_RNA) where: Base-Base interactions energy: -1730.773 where: short stacking energy: -736.284 Base-Backbone interact. energy: -8.583 local terms energy: -772.597891 where: bonds (distance) C4'-P energy: -130.369 bonds (distance) P-C4' energy: -147.881 flat angles C4'-P-C4' energy: -154.141 flat angles P-C4'-P energy: -107.834 tors. eta vs tors. theta energy: -232.373 Dist. restrs. and SS energy: 5.527 (S_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: 443 Temperature: 0.950000 Total energy: -2392.886653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.886653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.603950 (E_RNA) where: Base-Base interactions energy: -1671.541 where: short stacking energy: -676.715 Base-Backbone interact. energy: -3.743 local terms energy: -726.320270 where: bonds (distance) C4'-P energy: -139.938 bonds (distance) P-C4' energy: -130.340 flat angles C4'-P-C4' energy: -155.633 flat angles P-C4'-P energy: -101.009 tors. eta vs tors. theta energy: -199.400 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2240.402142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.402142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.156528 (E_RNA) where: Base-Base interactions energy: -1523.036 where: short stacking energy: -626.805 Base-Backbone interact. energy: -0.762 local terms energy: -721.358365 where: bonds (distance) C4'-P energy: -129.370 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -153.711 flat angles P-C4'-P energy: -103.668 tors. eta vs tors. theta energy: -203.249 Dist. restrs. and SS energy: 4.754 (S_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: 443 Temperature: 1.050000 Total energy: -2095.471487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.471487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.321555 (E_RNA) where: Base-Base interactions energy: -1446.977 where: short stacking energy: -612.969 Base-Backbone interact. energy: -2.020 local terms energy: -650.324471 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -123.734 flat angles C4'-P-C4' energy: -144.407 flat angles P-C4'-P energy: -89.030 tors. eta vs tors. theta energy: -186.100 Dist. restrs. and SS energy: 3.850 (S_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: 443 Temperature: 1.100000 Total energy: -2012.059877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.059877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.332876 (E_RNA) where: Base-Base interactions energy: -1380.233 where: short stacking energy: -583.036 Base-Backbone interact. energy: -1.533 local terms energy: -633.566805 where: bonds (distance) C4'-P energy: -125.041 bonds (distance) P-C4' energy: -112.201 flat angles C4'-P-C4' energy: -153.388 flat angles P-C4'-P energy: -71.881 tors. eta vs tors. theta energy: -171.056 Dist. restrs. and SS energy: 3.273 (S_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: 443 Temperature: 1.150000 Total energy: -1985.880674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.880674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.588651 (E_RNA) where: Base-Base interactions energy: -1323.167 where: short stacking energy: -573.207 Base-Backbone interact. energy: -5.053 local terms energy: -659.369205 where: bonds (distance) C4'-P energy: -128.200 bonds (distance) P-C4' energy: -116.365 flat angles C4'-P-C4' energy: -116.421 flat angles P-C4'-P energy: -113.218 tors. eta vs tors. theta energy: -185.166 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1645.835108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.835108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.797485 (E_RNA) where: Base-Base interactions energy: -1064.195 where: short stacking energy: -448.247 Base-Backbone interact. energy: 0.923 local terms energy: -587.525081 where: bonds (distance) C4'-P energy: -121.992 bonds (distance) P-C4' energy: -129.785 flat angles C4'-P-C4' energy: -127.269 flat angles P-C4'-P energy: -75.645 tors. eta vs tors. theta energy: -132.835 Dist. restrs. and SS energy: 4.962 (S_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: 443 Temperature: 1.250000 Total energy: -1474.507143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.507143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.876890 (E_RNA) where: Base-Base interactions energy: -971.812 where: short stacking energy: -424.211 Base-Backbone interact. energy: 3.460 local terms energy: -508.525281 where: bonds (distance) C4'-P energy: -105.388 bonds (distance) P-C4' energy: -102.915 flat angles C4'-P-C4' energy: -122.043 flat angles P-C4'-P energy: -85.455 tors. eta vs tors. theta energy: -92.723 Dist. restrs. and SS energy: 2.370 (S_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: 443 Temperature: 1.300000 Total energy: -1420.631559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.631559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.728743 (E_RNA) where: Base-Base interactions energy: -932.648 where: short stacking energy: -388.265 Base-Backbone interact. energy: -0.381 local terms energy: -492.700451 where: bonds (distance) C4'-P energy: -92.212 bonds (distance) P-C4' energy: -117.854 flat angles C4'-P-C4' energy: -115.108 flat angles P-C4'-P energy: -71.844 tors. eta vs tors. theta energy: -95.682 Dist. restrs. and SS energy: 5.097 (S_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: 443 Temperature: 1.350000 Total energy: -1126.380425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.380425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.973158 (E_RNA) where: Base-Base interactions energy: -683.519 where: short stacking energy: -300.347 Base-Backbone interact. energy: -3.405 local terms energy: -458.048253 where: bonds (distance) C4'-P energy: -113.846 bonds (distance) P-C4' energy: -103.390 flat angles C4'-P-C4' energy: -102.310 flat angles P-C4'-P energy: -83.737 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 18.593 (S_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: 444 Temperature: 0.900000 Total energy: -2501.501365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.501365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.684775 (E_RNA) where: Base-Base interactions energy: -1721.603 where: short stacking energy: -721.981 Base-Backbone interact. energy: -4.210 local terms energy: -780.871978 where: bonds (distance) C4'-P energy: -139.280 bonds (distance) P-C4' energy: -139.497 flat angles C4'-P-C4' energy: -160.295 flat angles P-C4'-P energy: -112.476 tors. eta vs tors. theta energy: -229.324 Dist. restrs. and SS energy: 5.183 (S_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: 444 Temperature: 0.950000 Total energy: -2400.544745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.544745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.948660 (E_RNA) where: Base-Base interactions energy: -1675.589 where: short stacking energy: -668.168 Base-Backbone interact. energy: -4.946 local terms energy: -728.414245 where: bonds (distance) C4'-P energy: -133.090 bonds (distance) P-C4' energy: -138.217 flat angles C4'-P-C4' energy: -146.383 flat angles P-C4'-P energy: -104.670 tors. eta vs tors. theta energy: -206.055 Dist. restrs. and SS energy: 8.404 (S_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: 444 Temperature: 1.000000 Total energy: -2239.829968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.829968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.304525 (E_RNA) where: Base-Base interactions energy: -1528.190 where: short stacking energy: -640.750 Base-Backbone interact. energy: -2.737 local terms energy: -714.377739 where: bonds (distance) C4'-P energy: -127.376 bonds (distance) P-C4' energy: -136.445 flat angles C4'-P-C4' energy: -157.748 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -203.615 Dist. restrs. and SS energy: 5.475 (S_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: 444 Temperature: 1.050000 Total energy: -2091.211832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.211832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.995741 (E_RNA) where: Base-Base interactions energy: -1432.129 where: short stacking energy: -593.884 Base-Backbone interact. energy: 4.568 local terms energy: -667.434874 where: bonds (distance) C4'-P energy: -133.393 bonds (distance) P-C4' energy: -132.399 flat angles C4'-P-C4' energy: -139.756 flat angles P-C4'-P energy: -77.934 tors. eta vs tors. theta energy: -183.952 Dist. restrs. and SS energy: 3.784 (S_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: 444 Temperature: 1.100000 Total energy: -2005.898729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.898729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.869812 (E_RNA) where: Base-Base interactions energy: -1375.217 where: short stacking energy: -597.745 Base-Backbone interact. energy: -1.606 local terms energy: -632.046847 where: bonds (distance) C4'-P energy: -133.723 bonds (distance) P-C4' energy: -115.707 flat angles C4'-P-C4' energy: -128.991 flat angles P-C4'-P energy: -79.613 tors. eta vs tors. theta energy: -174.013 Dist. restrs. and SS energy: 2.971 (S_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: 444 Temperature: 1.150000 Total energy: -1947.840192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.840192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.692272 (E_RNA) where: Base-Base interactions energy: -1312.039 where: short stacking energy: -571.450 Base-Backbone interact. energy: -2.595 local terms energy: -636.058418 where: bonds (distance) C4'-P energy: -105.423 bonds (distance) P-C4' energy: -126.331 flat angles C4'-P-C4' energy: -135.301 flat angles P-C4'-P energy: -91.004 tors. eta vs tors. theta energy: -178.000 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1693.664488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.664488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.637209 (E_RNA) where: Base-Base interactions energy: -1145.369 where: short stacking energy: -460.996 Base-Backbone interact. energy: 5.996 local terms energy: -562.264174 where: bonds (distance) C4'-P energy: -110.938 bonds (distance) P-C4' energy: -124.232 flat angles C4'-P-C4' energy: -134.493 flat angles P-C4'-P energy: -62.957 tors. eta vs tors. theta energy: -129.643 Dist. restrs. and SS energy: 7.973 (S_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: 444 Temperature: 1.250000 Total energy: -1444.023001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.023001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.404592 (E_RNA) where: Base-Base interactions energy: -904.245 where: short stacking energy: -396.095 Base-Backbone interact. energy: -3.744 local terms energy: -538.415780 where: bonds (distance) C4'-P energy: -122.523 bonds (distance) P-C4' energy: -123.827 flat angles C4'-P-C4' energy: -115.201 flat angles P-C4'-P energy: -85.638 tors. eta vs tors. theta energy: -91.227 Dist. restrs. and SS energy: 2.382 (S_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: 444 Temperature: 1.300000 Total energy: -1401.456044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.456044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.875169 (E_RNA) where: Base-Base interactions energy: -901.265 where: short stacking energy: -386.351 Base-Backbone interact. energy: 2.072 local terms energy: -511.682271 where: bonds (distance) C4'-P energy: -117.358 bonds (distance) P-C4' energy: -114.432 flat angles C4'-P-C4' energy: -123.771 flat angles P-C4'-P energy: -76.030 tors. eta vs tors. theta energy: -80.090 Dist. restrs. and SS energy: 9.419 (S_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: 444 Temperature: 1.350000 Total energy: -1114.954961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.954961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.346636 (E_RNA) where: Base-Base interactions energy: -709.181 where: short stacking energy: -287.254 Base-Backbone interact. energy: -2.474 local terms energy: -421.691624 where: bonds (distance) C4'-P energy: -95.466 bonds (distance) P-C4' energy: -112.636 flat angles C4'-P-C4' energy: -115.803 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 18.392 (S_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: 445 Temperature: 0.900000 Total energy: -2484.670607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.670607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.623884 (E_RNA) where: Base-Base interactions energy: -1707.585 where: short stacking energy: -711.843 Base-Backbone interact. energy: -7.127 local terms energy: -773.911986 where: bonds (distance) C4'-P energy: -149.250 bonds (distance) P-C4' energy: -133.284 flat angles C4'-P-C4' energy: -163.047 flat angles P-C4'-P energy: -101.220 tors. eta vs tors. theta energy: -227.110 Dist. restrs. and SS energy: 3.953 (S_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: 445 Temperature: 0.950000 Total energy: -2393.511667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.511667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.462748 (E_RNA) where: Base-Base interactions energy: -1674.015 where: short stacking energy: -674.617 Base-Backbone interact. energy: -6.250 local terms energy: -721.197490 where: bonds (distance) C4'-P energy: -127.230 bonds (distance) P-C4' energy: -140.569 flat angles C4'-P-C4' energy: -154.422 flat angles P-C4'-P energy: -91.629 tors. eta vs tors. theta energy: -207.347 Dist. restrs. and SS energy: 7.951 (S_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: 445 Temperature: 1.000000 Total energy: -2233.525704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.525704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.496850 (E_RNA) where: Base-Base interactions energy: -1511.944 where: short stacking energy: -642.913 Base-Backbone interact. energy: -2.616 local terms energy: -723.936044 where: bonds (distance) C4'-P energy: -117.843 bonds (distance) P-C4' energy: -136.737 flat angles C4'-P-C4' energy: -161.118 flat angles P-C4'-P energy: -100.728 tors. eta vs tors. theta energy: -207.509 Dist. restrs. and SS energy: 4.971 (S_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: 445 Temperature: 1.050000 Total energy: -2078.633543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.633543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.035013 (E_RNA) where: Base-Base interactions energy: -1410.199 where: short stacking energy: -590.595 Base-Backbone interact. energy: -4.933 local terms energy: -667.903321 where: bonds (distance) C4'-P energy: -115.245 bonds (distance) P-C4' energy: -134.080 flat angles C4'-P-C4' energy: -146.738 flat angles P-C4'-P energy: -93.212 tors. eta vs tors. theta energy: -178.627 Dist. restrs. and SS energy: 4.401 (S_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: 445 Temperature: 1.100000 Total energy: -2008.737456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.737456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.720253 (E_RNA) where: Base-Base interactions energy: -1376.609 where: short stacking energy: -603.893 Base-Backbone interact. energy: -1.171 local terms energy: -631.940227 where: bonds (distance) C4'-P energy: -107.696 bonds (distance) P-C4' energy: -123.779 flat angles C4'-P-C4' energy: -152.536 flat angles P-C4'-P energy: -82.401 tors. eta vs tors. theta energy: -165.528 Dist. restrs. and SS energy: 0.983 (S_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: 445 Temperature: 1.150000 Total energy: -1949.718730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.718730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.764266 (E_RNA) where: Base-Base interactions energy: -1293.166 where: short stacking energy: -576.126 Base-Backbone interact. energy: -2.504 local terms energy: -656.094292 where: bonds (distance) C4'-P energy: -114.654 bonds (distance) P-C4' energy: -127.762 flat angles C4'-P-C4' energy: -150.675 flat angles P-C4'-P energy: -85.454 tors. eta vs tors. theta energy: -177.549 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1747.035108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.035108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.670282 (E_RNA) where: Base-Base interactions energy: -1184.570 where: short stacking energy: -477.743 Base-Backbone interact. energy: 2.854 local terms energy: -566.953749 where: bonds (distance) C4'-P energy: -101.366 bonds (distance) P-C4' energy: -128.761 flat angles C4'-P-C4' energy: -140.800 flat angles P-C4'-P energy: -66.839 tors. eta vs tors. theta energy: -129.187 Dist. restrs. and SS energy: 1.635 (S_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: 445 Temperature: 1.250000 Total energy: -1503.061404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.061404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.069290 (E_RNA) where: Base-Base interactions energy: -995.045 where: short stacking energy: -419.792 Base-Backbone interact. energy: 0.383 local terms energy: -523.407022 where: bonds (distance) C4'-P energy: -101.880 bonds (distance) P-C4' energy: -115.113 flat angles C4'-P-C4' energy: -125.021 flat angles P-C4'-P energy: -77.141 tors. eta vs tors. theta energy: -104.251 Dist. restrs. and SS energy: 15.008 (S_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: 445 Temperature: 1.300000 Total energy: -1425.597891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.597891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.973471 (E_RNA) where: Base-Base interactions energy: -939.108 where: short stacking energy: -389.602 Base-Backbone interact. energy: 1.211 local terms energy: -494.076732 where: bonds (distance) C4'-P energy: -116.523 bonds (distance) P-C4' energy: -113.248 flat angles C4'-P-C4' energy: -125.919 flat angles P-C4'-P energy: -61.791 tors. eta vs tors. theta energy: -76.596 Dist. restrs. and SS energy: 6.376 (S_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: 445 Temperature: 1.350000 Total energy: -1147.424630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.424630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.857655 (E_RNA) where: Base-Base interactions energy: -719.275 where: short stacking energy: -337.727 Base-Backbone interact. energy: 0.643 local terms energy: -442.226385 where: bonds (distance) C4'-P energy: -104.814 bonds (distance) P-C4' energy: -113.371 flat angles C4'-P-C4' energy: -113.065 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 13.433 (S_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: 446 Temperature: 0.900000 Total energy: -2477.865363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.865363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.727750 (E_RNA) where: Base-Base interactions energy: -1700.995 where: short stacking energy: -737.425 Base-Backbone interact. energy: -5.664 local terms energy: -775.067947 where: bonds (distance) C4'-P energy: -134.262 bonds (distance) P-C4' energy: -146.920 flat angles C4'-P-C4' energy: -153.273 flat angles P-C4'-P energy: -108.447 tors. eta vs tors. theta energy: -232.166 Dist. restrs. and SS energy: 3.862 (S_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: 446 Temperature: 0.950000 Total energy: -2404.487720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.487720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.377176 (E_RNA) where: Base-Base interactions energy: -1683.515 where: short stacking energy: -679.951 Base-Backbone interact. energy: -3.479 local terms energy: -726.382621 where: bonds (distance) C4'-P energy: -135.932 bonds (distance) P-C4' energy: -143.333 flat angles C4'-P-C4' energy: -147.305 flat angles P-C4'-P energy: -91.619 tors. eta vs tors. theta energy: -208.195 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2267.787995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.787995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.173691 (E_RNA) where: Base-Base interactions energy: -1537.870 where: short stacking energy: -633.039 Base-Backbone interact. energy: 1.231 local terms energy: -735.534174 where: bonds (distance) C4'-P energy: -137.410 bonds (distance) P-C4' energy: -147.670 flat angles C4'-P-C4' energy: -140.603 flat angles P-C4'-P energy: -96.383 tors. eta vs tors. theta energy: -213.469 Dist. restrs. and SS energy: 4.386 (S_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: 446 Temperature: 1.050000 Total energy: -2072.284596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.284596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.039069 (E_RNA) where: Base-Base interactions energy: -1401.136 where: short stacking energy: -602.970 Base-Backbone interact. energy: -1.228 local terms energy: -672.675633 where: bonds (distance) C4'-P energy: -118.256 bonds (distance) P-C4' energy: -136.448 flat angles C4'-P-C4' energy: -147.697 flat angles P-C4'-P energy: -87.411 tors. eta vs tors. theta energy: -182.864 Dist. restrs. and SS energy: 2.754 (S_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: 446 Temperature: 1.100000 Total energy: -1966.542509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.542509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.925067 (E_RNA) where: Base-Base interactions energy: -1351.415 where: short stacking energy: -568.050 Base-Backbone interact. energy: -0.715 local terms energy: -616.794831 where: bonds (distance) C4'-P energy: -129.963 bonds (distance) P-C4' energy: -131.222 flat angles C4'-P-C4' energy: -123.831 flat angles P-C4'-P energy: -82.051 tors. eta vs tors. theta energy: -149.728 Dist. restrs. and SS energy: 2.383 (S_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: 446 Temperature: 1.150000 Total energy: -1961.444886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.444886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.228347 (E_RNA) where: Base-Base interactions energy: -1335.653 where: short stacking energy: -556.082 Base-Backbone interact. energy: 4.822 local terms energy: -633.397422 where: bonds (distance) C4'-P energy: -113.527 bonds (distance) P-C4' energy: -111.935 flat angles C4'-P-C4' energy: -150.650 flat angles P-C4'-P energy: -92.318 tors. eta vs tors. theta energy: -164.966 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1724.347534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.347534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.303199 (E_RNA) where: Base-Base interactions energy: -1172.950 where: short stacking energy: -490.714 Base-Backbone interact. energy: 4.945 local terms energy: -559.297952 where: bonds (distance) C4'-P energy: -114.832 bonds (distance) P-C4' energy: -113.795 flat angles C4'-P-C4' energy: -129.630 flat angles P-C4'-P energy: -73.297 tors. eta vs tors. theta energy: -127.743 Dist. restrs. and SS energy: 2.956 (S_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: 446 Temperature: 1.250000 Total energy: -1553.442066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.442066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.647298 (E_RNA) where: Base-Base interactions energy: -979.911 where: short stacking energy: -415.345 Base-Backbone interact. energy: -3.430 local terms energy: -579.305654 where: bonds (distance) C4'-P energy: -112.549 bonds (distance) P-C4' energy: -141.369 flat angles C4'-P-C4' energy: -126.096 flat angles P-C4'-P energy: -79.249 tors. eta vs tors. theta energy: -120.042 Dist. restrs. and SS energy: 9.205 (S_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: 446 Temperature: 1.300000 Total energy: -1420.308242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.308242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.218329 (E_RNA) where: Base-Base interactions energy: -913.336 where: short stacking energy: -392.575 Base-Backbone interact. energy: 1.987 local terms energy: -511.869697 where: bonds (distance) C4'-P energy: -121.491 bonds (distance) P-C4' energy: -115.217 flat angles C4'-P-C4' energy: -116.815 flat angles P-C4'-P energy: -65.282 tors. eta vs tors. theta energy: -93.065 Dist. restrs. and SS energy: 2.910 (S_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: 446 Temperature: 1.350000 Total energy: -1198.140433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.140433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.191115 (E_RNA) where: Base-Base interactions energy: -788.487 where: short stacking energy: -329.631 Base-Backbone interact. energy: 1.617 local terms energy: -423.321562 where: bonds (distance) C4'-P energy: -98.334 bonds (distance) P-C4' energy: -108.122 flat angles C4'-P-C4' energy: -100.125 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 12.051 (S_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: 447 Temperature: 0.900000 Total energy: -2510.755417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.755417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.577162 (E_RNA) where: Base-Base interactions energy: -1723.555 where: short stacking energy: -717.047 Base-Backbone interact. energy: -4.929 local terms energy: -786.093081 where: bonds (distance) C4'-P energy: -137.627 bonds (distance) P-C4' energy: -131.902 flat angles C4'-P-C4' energy: -165.914 flat angles P-C4'-P energy: -111.706 tors. eta vs tors. theta energy: -238.944 Dist. restrs. and SS energy: 3.822 (S_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: 447 Temperature: 0.950000 Total energy: -2406.741833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.741833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.814631 (E_RNA) where: Base-Base interactions energy: -1666.529 where: short stacking energy: -689.267 Base-Backbone interact. energy: -0.722 local terms energy: -748.563954 where: bonds (distance) C4'-P energy: -134.920 bonds (distance) P-C4' energy: -133.473 flat angles C4'-P-C4' energy: -160.920 flat angles P-C4'-P energy: -107.086 tors. eta vs tors. theta energy: -212.165 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2226.172883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.172883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.263753 (E_RNA) where: Base-Base interactions energy: -1547.264 where: short stacking energy: -668.062 Base-Backbone interact. energy: -3.266 local terms energy: -680.733544 where: bonds (distance) C4'-P energy: -119.322 bonds (distance) P-C4' energy: -111.714 flat angles C4'-P-C4' energy: -140.069 flat angles P-C4'-P energy: -101.466 tors. eta vs tors. theta energy: -208.163 Dist. restrs. and SS energy: 5.091 (S_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: 447 Temperature: 1.050000 Total energy: -2086.871619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.871619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.339712 (E_RNA) where: Base-Base interactions energy: -1431.742 where: short stacking energy: -610.532 Base-Backbone interact. energy: -4.416 local terms energy: -654.182306 where: bonds (distance) C4'-P energy: -136.186 bonds (distance) P-C4' energy: -124.701 flat angles C4'-P-C4' energy: -124.233 flat angles P-C4'-P energy: -85.797 tors. eta vs tors. theta energy: -183.265 Dist. restrs. and SS energy: 3.468 (S_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: 447 Temperature: 1.100000 Total energy: -1956.441721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.441721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.322517 (E_RNA) where: Base-Base interactions energy: -1322.857 where: short stacking energy: -554.554 Base-Backbone interact. energy: 0.073 local terms energy: -636.537937 where: bonds (distance) C4'-P energy: -110.847 bonds (distance) P-C4' energy: -133.711 flat angles C4'-P-C4' energy: -130.963 flat angles P-C4'-P energy: -97.670 tors. eta vs tors. theta energy: -163.347 Dist. restrs. and SS energy: 2.881 (S_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: 447 Temperature: 1.150000 Total energy: -1958.244907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.244907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.923138 (E_RNA) where: Base-Base interactions energy: -1309.081 where: short stacking energy: -567.942 Base-Backbone interact. energy: -3.000 local terms energy: -647.842663 where: bonds (distance) C4'-P energy: -105.107 bonds (distance) P-C4' energy: -130.081 flat angles C4'-P-C4' energy: -144.145 flat angles P-C4'-P energy: -91.077 tors. eta vs tors. theta energy: -177.434 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1767.752777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.752777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.380837 (E_RNA) where: Base-Base interactions energy: -1180.665 where: short stacking energy: -451.507 Base-Backbone interact. energy: -5.004 local terms energy: -584.712040 where: bonds (distance) C4'-P energy: -121.075 bonds (distance) P-C4' energy: -135.329 flat angles C4'-P-C4' energy: -96.647 flat angles P-C4'-P energy: -102.022 tors. eta vs tors. theta energy: -129.640 Dist. restrs. and SS energy: 2.628 (S_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: 447 Temperature: 1.250000 Total energy: -1538.773823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.773823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.313989 (E_RNA) where: Base-Base interactions energy: -984.113 where: short stacking energy: -438.793 Base-Backbone interact. energy: -3.604 local terms energy: -552.597428 where: bonds (distance) C4'-P energy: -129.171 bonds (distance) P-C4' energy: -116.507 flat angles C4'-P-C4' energy: -120.133 flat angles P-C4'-P energy: -79.976 tors. eta vs tors. theta energy: -106.810 Dist. restrs. and SS energy: 1.540 (S_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: 447 Temperature: 1.300000 Total energy: -1393.250132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.250132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.437656 (E_RNA) where: Base-Base interactions energy: -904.093 where: short stacking energy: -373.445 Base-Backbone interact. energy: -1.027 local terms energy: -495.317424 where: bonds (distance) C4'-P energy: -109.396 bonds (distance) P-C4' energy: -113.709 flat angles C4'-P-C4' energy: -116.909 flat angles P-C4'-P energy: -64.457 tors. eta vs tors. theta energy: -90.847 Dist. restrs. and SS energy: 7.188 (S_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: 447 Temperature: 1.350000 Total energy: -1182.624456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.624456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.224307 (E_RNA) where: Base-Base interactions energy: -760.162 where: short stacking energy: -329.361 Base-Backbone interact. energy: 5.880 local terms energy: -443.942555 where: bonds (distance) C4'-P energy: -88.540 bonds (distance) P-C4' energy: -121.933 flat angles C4'-P-C4' energy: -116.687 flat angles P-C4'-P energy: -62.695 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 15.600 (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: 448 Temperature: 0.900000 Total energy: -2519.615256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.615256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.629953 (E_RNA) where: Base-Base interactions energy: -1747.394 where: short stacking energy: -722.045 Base-Backbone interact. energy: -4.931 local terms energy: -770.304919 where: bonds (distance) C4'-P energy: -139.035 bonds (distance) P-C4' energy: -133.773 flat angles C4'-P-C4' energy: -166.647 flat angles P-C4'-P energy: -101.483 tors. eta vs tors. theta energy: -229.367 Dist. restrs. and SS energy: 3.015 (S_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: 448 Temperature: 0.950000 Total energy: -2400.765900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.765900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.369514 (E_RNA) where: Base-Base interactions energy: -1668.528 where: short stacking energy: -707.640 Base-Backbone interact. energy: -0.618 local terms energy: -741.223021 where: bonds (distance) C4'-P energy: -124.111 bonds (distance) P-C4' energy: -153.020 flat angles C4'-P-C4' energy: -141.650 flat angles P-C4'-P energy: -100.798 tors. eta vs tors. theta energy: -221.644 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2252.459262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.459262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.040543 (E_RNA) where: Base-Base interactions energy: -1547.473 where: short stacking energy: -672.038 Base-Backbone interact. energy: -0.679 local terms energy: -707.887994 where: bonds (distance) C4'-P energy: -138.719 bonds (distance) P-C4' energy: -128.856 flat angles C4'-P-C4' energy: -148.297 flat angles P-C4'-P energy: -88.940 tors. eta vs tors. theta energy: -203.076 Dist. restrs. and SS energy: 3.581 (S_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: 448 Temperature: 1.050000 Total energy: -2156.796174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.796174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.200608 (E_RNA) where: Base-Base interactions energy: -1452.097 where: short stacking energy: -619.725 Base-Backbone interact. energy: -2.881 local terms energy: -707.223278 where: bonds (distance) C4'-P energy: -120.122 bonds (distance) P-C4' energy: -136.798 flat angles C4'-P-C4' energy: -145.378 flat angles P-C4'-P energy: -100.837 tors. eta vs tors. theta energy: -204.087 Dist. restrs. and SS energy: 5.404 (S_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: 448 Temperature: 1.100000 Total energy: -2019.244878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.244878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.928197 (E_RNA) where: Base-Base interactions energy: -1376.574 where: short stacking energy: -562.893 Base-Backbone interact. energy: -4.576 local terms energy: -639.778128 where: bonds (distance) C4'-P energy: -114.337 bonds (distance) P-C4' energy: -125.776 flat angles C4'-P-C4' energy: -151.634 flat angles P-C4'-P energy: -78.326 tors. eta vs tors. theta energy: -169.705 Dist. restrs. and SS energy: 1.683 (S_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: 448 Temperature: 1.150000 Total energy: -1881.669595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.669595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.597408 (E_RNA) where: Base-Base interactions energy: -1250.919 where: short stacking energy: -525.578 Base-Backbone interact. energy: -0.364 local terms energy: -631.314631 where: bonds (distance) C4'-P energy: -116.778 bonds (distance) P-C4' energy: -105.734 flat angles C4'-P-C4' energy: -157.686 flat angles P-C4'-P energy: -75.419 tors. eta vs tors. theta energy: -175.698 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1807.793328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.793328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.302570 (E_RNA) where: Base-Base interactions energy: -1202.265 where: short stacking energy: -491.449 Base-Backbone interact. energy: -1.436 local terms energy: -611.601885 where: bonds (distance) C4'-P energy: -127.227 bonds (distance) P-C4' energy: -132.517 flat angles C4'-P-C4' energy: -141.338 flat angles P-C4'-P energy: -77.376 tors. eta vs tors. theta energy: -133.144 Dist. restrs. and SS energy: 7.509 (S_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: -1542.202395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.202395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.805772 (E_RNA) where: Base-Base interactions energy: -996.148 where: short stacking energy: -419.473 Base-Backbone interact. energy: -0.775 local terms energy: -547.883059 where: bonds (distance) C4'-P energy: -118.668 bonds (distance) P-C4' energy: -105.749 flat angles C4'-P-C4' energy: -128.283 flat angles P-C4'-P energy: -76.229 tors. eta vs tors. theta energy: -118.954 Dist. restrs. and SS energy: 2.603 (S_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: 448 Temperature: 1.300000 Total energy: -1339.952113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.952113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.716330 (E_RNA) where: Base-Base interactions energy: -875.665 where: short stacking energy: -367.999 Base-Backbone interact. energy: -2.499 local terms energy: -468.553111 where: bonds (distance) C4'-P energy: -112.011 bonds (distance) P-C4' energy: -121.810 flat angles C4'-P-C4' energy: -106.796 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -77.789 Dist. restrs. and SS energy: 6.764 (S_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: 448 Temperature: 1.350000 Total energy: -1184.891764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.891764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.863387 (E_RNA) where: Base-Base interactions energy: -752.937 where: short stacking energy: -314.331 Base-Backbone interact. energy: -0.318 local terms energy: -445.608578 where: bonds (distance) C4'-P energy: -110.673 bonds (distance) P-C4' energy: -111.459 flat angles C4'-P-C4' energy: -109.620 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: 13.972 (S_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: 449 Temperature: 0.900000 Total energy: -2516.705364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.705364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.788988 (E_RNA) where: Base-Base interactions energy: -1746.149 where: short stacking energy: -725.397 Base-Backbone interact. energy: -2.691 local terms energy: -771.948699 where: bonds (distance) C4'-P energy: -144.074 bonds (distance) P-C4' energy: -141.119 flat angles C4'-P-C4' energy: -156.507 flat angles P-C4'-P energy: -100.339 tors. eta vs tors. theta energy: -229.911 Dist. restrs. and SS energy: 4.084 (S_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: 449 Temperature: 0.950000 Total energy: -2422.138145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.138145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.345681 (E_RNA) where: Base-Base interactions energy: -1682.730 where: short stacking energy: -667.718 Base-Backbone interact. energy: -4.520 local terms energy: -743.096535 where: bonds (distance) C4'-P energy: -128.989 bonds (distance) P-C4' energy: -144.524 flat angles C4'-P-C4' energy: -156.106 flat angles P-C4'-P energy: -104.728 tors. eta vs tors. theta energy: -208.749 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2228.890392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.890392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.897646 (E_RNA) where: Base-Base interactions energy: -1513.171 where: short stacking energy: -645.472 Base-Backbone interact. energy: -3.505 local terms energy: -716.221772 where: bonds (distance) C4'-P energy: -127.212 bonds (distance) P-C4' energy: -138.634 flat angles C4'-P-C4' energy: -157.518 flat angles P-C4'-P energy: -97.439 tors. eta vs tors. theta energy: -195.419 Dist. restrs. and SS energy: 4.007 (S_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: 449 Temperature: 1.050000 Total energy: -2162.018012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.018012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.867118 (E_RNA) where: Base-Base interactions energy: -1470.433 where: short stacking energy: -628.357 Base-Backbone interact. energy: -4.653 local terms energy: -696.781417 where: bonds (distance) C4'-P energy: -133.718 bonds (distance) P-C4' energy: -140.154 flat angles C4'-P-C4' energy: -147.799 flat angles P-C4'-P energy: -82.291 tors. eta vs tors. theta energy: -192.819 Dist. restrs. and SS energy: 9.849 (S_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: 449 Temperature: 1.100000 Total energy: -2022.356364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.356364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.730616 (E_RNA) where: Base-Base interactions energy: -1355.687 where: short stacking energy: -564.590 Base-Backbone interact. energy: -2.243 local terms energy: -667.800206 where: bonds (distance) C4'-P energy: -118.199 bonds (distance) P-C4' energy: -145.337 flat angles C4'-P-C4' energy: -136.654 flat angles P-C4'-P energy: -86.998 tors. eta vs tors. theta energy: -180.612 Dist. restrs. and SS energy: 3.374 (S_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: 449 Temperature: 1.150000 Total energy: -1853.136972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.136972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.242628 (E_RNA) where: Base-Base interactions energy: -1254.316 where: short stacking energy: -529.805 Base-Backbone interact. energy: 4.479 local terms energy: -606.405539 where: bonds (distance) C4'-P energy: -126.113 bonds (distance) P-C4' energy: -132.700 flat angles C4'-P-C4' energy: -138.205 flat angles P-C4'-P energy: -77.239 tors. eta vs tors. theta energy: -132.148 Dist. restrs. and SS energy: 3.106 (S_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: 449 Temperature: 1.200000 Total energy: -1842.009837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.009837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.705914 (E_RNA) where: Base-Base interactions energy: -1227.245 where: short stacking energy: -523.491 Base-Backbone interact. energy: -2.607 local terms energy: -616.853965 where: bonds (distance) C4'-P energy: -111.253 bonds (distance) P-C4' energy: -104.818 flat angles C4'-P-C4' energy: -140.302 flat angles P-C4'-P energy: -96.579 tors. eta vs tors. theta energy: -163.903 Dist. restrs. and SS energy: 4.696 (S_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: -1528.387658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.387658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.944132 (E_RNA) where: Base-Base interactions energy: -999.085 where: short stacking energy: -427.688 Base-Backbone interact. energy: 5.752 local terms energy: -538.610756 where: bonds (distance) C4'-P energy: -103.024 bonds (distance) P-C4' energy: -124.221 flat angles C4'-P-C4' energy: -116.565 flat angles P-C4'-P energy: -82.057 tors. eta vs tors. theta energy: -112.743 Dist. restrs. and SS energy: 3.556 (S_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: 449 Temperature: 1.300000 Total energy: -1397.062247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.062247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.716905 (E_RNA) where: Base-Base interactions energy: -905.665 where: short stacking energy: -375.571 Base-Backbone interact. energy: -2.544 local terms energy: -493.507536 where: bonds (distance) C4'-P energy: -113.385 bonds (distance) P-C4' energy: -108.598 flat angles C4'-P-C4' energy: -112.449 flat angles P-C4'-P energy: -70.418 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: 4.655 (S_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: 449 Temperature: 1.350000 Total energy: -1229.070715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.070715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.660177 (E_RNA) where: Base-Base interactions energy: -780.316 where: short stacking energy: -316.171 Base-Backbone interact. energy: -3.166 local terms energy: -464.178265 where: bonds (distance) C4'-P energy: -105.400 bonds (distance) P-C4' energy: -106.153 flat angles C4'-P-C4' energy: -118.075 flat angles P-C4'-P energy: -69.057 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: 18.589 (S_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: 450 Temperature: 0.900000 Total energy: -2522.703342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.703342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.075758 (E_RNA) where: Base-Base interactions energy: -1748.111 where: short stacking energy: -733.749 Base-Backbone interact. energy: -5.351 local terms energy: -772.614144 where: bonds (distance) C4'-P energy: -117.931 bonds (distance) P-C4' energy: -152.269 flat angles C4'-P-C4' energy: -155.651 flat angles P-C4'-P energy: -114.244 tors. eta vs tors. theta energy: -232.519 Dist. restrs. and SS energy: 3.372 (S_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: 450 Temperature: 0.950000 Total energy: -2398.276268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.276268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.910619 (E_RNA) where: Base-Base interactions energy: -1662.079 where: short stacking energy: -684.673 Base-Backbone interact. energy: -2.196 local terms energy: -742.635981 where: bonds (distance) C4'-P energy: -136.111 bonds (distance) P-C4' energy: -138.842 flat angles C4'-P-C4' energy: -151.811 flat angles P-C4'-P energy: -111.785 tors. eta vs tors. theta energy: -204.087 Dist. restrs. and SS energy: 8.634 (S_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: 450 Temperature: 1.000000 Total energy: -2184.006792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.006792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.890821 (E_RNA) where: Base-Base interactions energy: -1483.686 where: short stacking energy: -655.689 Base-Backbone interact. energy: -3.479 local terms energy: -706.725319 where: bonds (distance) C4'-P energy: -124.749 bonds (distance) P-C4' energy: -137.092 flat angles C4'-P-C4' energy: -153.968 flat angles P-C4'-P energy: -100.913 tors. eta vs tors. theta energy: -190.004 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2176.067140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.067140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.825803 (E_RNA) where: Base-Base interactions energy: -1479.341 where: short stacking energy: -616.504 Base-Backbone interact. energy: -3.161 local terms energy: -697.323866 where: bonds (distance) C4'-P energy: -135.356 bonds (distance) P-C4' energy: -115.430 flat angles C4'-P-C4' energy: -142.829 flat angles P-C4'-P energy: -106.220 tors. eta vs tors. theta energy: -197.489 Dist. restrs. and SS energy: 3.759 (S_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: 450 Temperature: 1.100000 Total energy: -2006.682564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.682564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.595761 (E_RNA) where: Base-Base interactions energy: -1369.018 where: short stacking energy: -556.498 Base-Backbone interact. energy: 3.246 local terms energy: -643.824186 where: bonds (distance) C4'-P energy: -129.038 bonds (distance) P-C4' energy: -125.641 flat angles C4'-P-C4' energy: -119.317 flat angles P-C4'-P energy: -93.783 tors. eta vs tors. theta energy: -176.045 Dist. restrs. and SS energy: 2.913 (S_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: 450 Temperature: 1.150000 Total energy: -1860.354274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.354274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.133848 (E_RNA) where: Base-Base interactions energy: -1259.905 where: short stacking energy: -515.151 Base-Backbone interact. energy: -0.931 local terms energy: -603.298138 where: bonds (distance) C4'-P energy: -122.854 bonds (distance) P-C4' energy: -124.586 flat angles C4'-P-C4' energy: -132.692 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -144.918 Dist. restrs. and SS energy: 3.780 (S_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: 450 Temperature: 1.200000 Total energy: -1822.467970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.467970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.710815 (E_RNA) where: Base-Base interactions energy: -1218.029 where: short stacking energy: -516.516 Base-Backbone interact. energy: -0.227 local terms energy: -606.454712 where: bonds (distance) C4'-P energy: -112.662 bonds (distance) P-C4' energy: -114.742 flat angles C4'-P-C4' energy: -130.416 flat angles P-C4'-P energy: -93.981 tors. eta vs tors. theta energy: -154.654 Dist. restrs. and SS energy: 2.243 (S_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: -1488.051762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.051762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.655043 (E_RNA) where: Base-Base interactions energy: -949.143 where: short stacking energy: -434.235 Base-Backbone interact. energy: 2.343 local terms energy: -543.854578 where: bonds (distance) C4'-P energy: -119.164 bonds (distance) P-C4' energy: -113.632 flat angles C4'-P-C4' energy: -115.253 flat angles P-C4'-P energy: -95.983 tors. eta vs tors. theta energy: -99.822 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1347.976914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.976914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.635800 (E_RNA) where: Base-Base interactions energy: -847.487 where: short stacking energy: -382.158 Base-Backbone interact. energy: -2.624 local terms energy: -514.524208 where: bonds (distance) C4'-P energy: -103.628 bonds (distance) P-C4' energy: -119.845 flat angles C4'-P-C4' energy: -124.983 flat angles P-C4'-P energy: -65.862 tors. eta vs tors. theta energy: -100.207 Dist. restrs. and SS energy: 16.659 (S_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: 450 Temperature: 1.350000 Total energy: -1331.138259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.138259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.657844 (E_RNA) where: Base-Base interactions energy: -855.588 where: short stacking energy: -362.009 Base-Backbone interact. energy: -0.695 local terms energy: -481.374688 where: bonds (distance) C4'-P energy: -108.222 bonds (distance) P-C4' energy: -120.914 flat angles C4'-P-C4' energy: -107.110 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: 6.520 (S_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: 451 Temperature: 0.900000 Total energy: -2509.828136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.828136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.405718 (E_RNA) where: Base-Base interactions energy: -1738.756 where: short stacking energy: -721.945 Base-Backbone interact. energy: -6.642 local terms energy: -769.007792 where: bonds (distance) C4'-P energy: -135.367 bonds (distance) P-C4' energy: -134.683 flat angles C4'-P-C4' energy: -155.600 flat angles P-C4'-P energy: -110.449 tors. eta vs tors. theta energy: -232.908 Dist. restrs. and SS energy: 4.578 (S_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: 451 Temperature: 0.950000 Total energy: -2388.892968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.892968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.195562 (E_RNA) where: Base-Base interactions energy: -1662.123 where: short stacking energy: -665.605 Base-Backbone interact. energy: -5.800 local terms energy: -730.272399 where: bonds (distance) C4'-P energy: -146.684 bonds (distance) P-C4' energy: -120.577 flat angles C4'-P-C4' energy: -151.767 flat angles P-C4'-P energy: -99.641 tors. eta vs tors. theta energy: -211.604 Dist. restrs. and SS energy: 9.303 (S_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: 451 Temperature: 1.000000 Total energy: -2211.997183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.997183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.166906 (E_RNA) where: Base-Base interactions energy: -1498.731 where: short stacking energy: -617.491 Base-Backbone interact. energy: -2.434 local terms energy: -721.002570 where: bonds (distance) C4'-P energy: -148.826 bonds (distance) P-C4' energy: -132.740 flat angles C4'-P-C4' energy: -149.943 flat angles P-C4'-P energy: -92.575 tors. eta vs tors. theta energy: -196.918 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2188.847167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.847167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.294192 (E_RNA) where: Base-Base interactions energy: -1465.160 where: short stacking energy: -632.395 Base-Backbone interact. energy: -3.166 local terms energy: -724.968260 where: bonds (distance) C4'-P energy: -129.429 bonds (distance) P-C4' energy: -136.594 flat angles C4'-P-C4' energy: -160.096 flat angles P-C4'-P energy: -106.576 tors. eta vs tors. theta energy: -192.273 Dist. restrs. and SS energy: 4.447 (S_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: 451 Temperature: 1.100000 Total energy: -2034.739780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.739780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.483799 (E_RNA) where: Base-Base interactions energy: -1381.314 where: short stacking energy: -572.464 Base-Backbone interact. energy: 0.111 local terms energy: -655.279893 where: bonds (distance) C4'-P energy: -110.514 bonds (distance) P-C4' energy: -131.222 flat angles C4'-P-C4' energy: -153.671 flat angles P-C4'-P energy: -76.579 tors. eta vs tors. theta energy: -183.294 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1839.767054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.767054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.155506 (E_RNA) where: Base-Base interactions energy: -1229.843 where: short stacking energy: -518.898 Base-Backbone interact. energy: -2.082 local terms energy: -609.230427 where: bonds (distance) C4'-P energy: -114.725 bonds (distance) P-C4' energy: -113.062 flat angles C4'-P-C4' energy: -128.151 flat angles P-C4'-P energy: -97.291 tors. eta vs tors. theta energy: -156.001 Dist. restrs. and SS energy: 1.388 (S_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: 451 Temperature: 1.200000 Total energy: -1739.362387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.362387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.436072 (E_RNA) where: Base-Base interactions energy: -1151.841 where: short stacking energy: -461.885 Base-Backbone interact. energy: 10.625 local terms energy: -601.220158 where: bonds (distance) C4'-P energy: -121.654 bonds (distance) P-C4' energy: -131.677 flat angles C4'-P-C4' energy: -129.571 flat angles P-C4'-P energy: -92.560 tors. eta vs tors. theta energy: -125.757 Dist. restrs. and SS energy: 3.074 (S_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: -1460.594142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.594142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.812771 (E_RNA) where: Base-Base interactions energy: -936.001 where: short stacking energy: -386.367 Base-Backbone interact. energy: 2.576 local terms energy: -529.388274 where: bonds (distance) C4'-P energy: -115.582 bonds (distance) P-C4' energy: -128.551 flat angles C4'-P-C4' energy: -109.794 flat angles P-C4'-P energy: -83.214 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1294.578420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.578420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.552230 (E_RNA) where: Base-Base interactions energy: -835.215 where: short stacking energy: -351.283 Base-Backbone interact. energy: -2.517 local terms energy: -467.820476 where: bonds (distance) C4'-P energy: -123.399 bonds (distance) P-C4' energy: -106.760 flat angles C4'-P-C4' energy: -106.897 flat angles P-C4'-P energy: -77.958 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 10.974 (S_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: 451 Temperature: 1.350000 Total energy: -1255.344204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.344204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.304449 (E_RNA) where: Base-Base interactions energy: -806.879 where: short stacking energy: -338.527 Base-Backbone interact. energy: -2.497 local terms energy: -458.928199 where: bonds (distance) C4'-P energy: -100.993 bonds (distance) P-C4' energy: -100.452 flat angles C4'-P-C4' energy: -128.451 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 12.960 (S_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: 452 Temperature: 0.900000 Total energy: -2520.262224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.262224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.323641 (E_RNA) where: Base-Base interactions energy: -1708.903 where: short stacking energy: -712.691 Base-Backbone interact. energy: -7.486 local terms energy: -806.934797 where: bonds (distance) C4'-P energy: -138.653 bonds (distance) P-C4' energy: -147.676 flat angles C4'-P-C4' energy: -165.409 flat angles P-C4'-P energy: -116.612 tors. eta vs tors. theta energy: -238.585 Dist. restrs. and SS energy: 3.061 (S_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: 452 Temperature: 0.950000 Total energy: -2367.970749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.970749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.154362 (E_RNA) where: Base-Base interactions energy: -1651.077 where: short stacking energy: -706.541 Base-Backbone interact. energy: -3.642 local terms energy: -724.435721 where: bonds (distance) C4'-P energy: -130.371 bonds (distance) P-C4' energy: -132.407 flat angles C4'-P-C4' energy: -149.199 flat angles P-C4'-P energy: -101.039 tors. eta vs tors. theta energy: -211.419 Dist. restrs. and SS energy: 11.184 (S_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: 452 Temperature: 1.000000 Total energy: -2210.683136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.683136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.806406 (E_RNA) where: Base-Base interactions energy: -1524.241 where: short stacking energy: -645.861 Base-Backbone interact. energy: 1.520 local terms energy: -700.085312 where: bonds (distance) C4'-P energy: -137.014 bonds (distance) P-C4' energy: -119.019 flat angles C4'-P-C4' energy: -156.419 flat angles P-C4'-P energy: -95.379 tors. eta vs tors. theta energy: -192.254 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2181.450545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.450545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.134771 (E_RNA) where: Base-Base interactions energy: -1499.146 where: short stacking energy: -637.238 Base-Backbone interact. energy: -1.319 local terms energy: -683.669572 where: bonds (distance) C4'-P energy: -109.752 bonds (distance) P-C4' energy: -120.259 flat angles C4'-P-C4' energy: -150.329 flat angles P-C4'-P energy: -98.720 tors. eta vs tors. theta energy: -204.610 Dist. restrs. and SS energy: 2.684 (S_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: 452 Temperature: 1.100000 Total energy: -2022.353684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.353684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.670251 (E_RNA) where: Base-Base interactions energy: -1383.076 where: short stacking energy: -597.591 Base-Backbone interact. energy: -1.516 local terms energy: -640.078382 where: bonds (distance) C4'-P energy: -119.861 bonds (distance) P-C4' energy: -124.025 flat angles C4'-P-C4' energy: -136.929 flat angles P-C4'-P energy: -87.973 tors. eta vs tors. theta energy: -171.290 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1824.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.150784 (E_RNA) where: Base-Base interactions energy: -1223.644 where: short stacking energy: -496.577 Base-Backbone interact. energy: -4.162 local terms energy: -598.345327 where: bonds (distance) C4'-P energy: -115.949 bonds (distance) P-C4' energy: -114.761 flat angles C4'-P-C4' energy: -142.804 flat angles P-C4'-P energy: -73.514 tors. eta vs tors. theta energy: -151.317 Dist. restrs. and SS energy: 2.127 (S_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: 452 Temperature: 1.200000 Total energy: -1823.235201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.235201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.466376 (E_RNA) where: Base-Base interactions energy: -1241.575 where: short stacking energy: -536.977 Base-Backbone interact. energy: -2.609 local terms energy: -581.283186 where: bonds (distance) C4'-P energy: -117.046 bonds (distance) P-C4' energy: -111.423 flat angles C4'-P-C4' energy: -137.085 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -157.985 Dist. restrs. and SS energy: 2.231 (S_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: -1421.668342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.668342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.890571 (E_RNA) where: Base-Base interactions energy: -958.552 where: short stacking energy: -409.629 Base-Backbone interact. energy: -2.178 local terms energy: -466.160813 where: bonds (distance) C4'-P energy: -111.171 bonds (distance) P-C4' energy: -100.049 flat angles C4'-P-C4' energy: -124.650 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -84.835 Dist. restrs. and SS energy: 5.222 (S_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: 452 Temperature: 1.300000 Total energy: -1380.629472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.629472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.781534 (E_RNA) where: Base-Base interactions energy: -902.572 where: short stacking energy: -377.898 Base-Backbone interact. energy: -1.737 local terms energy: -488.472331 where: bonds (distance) C4'-P energy: -125.205 bonds (distance) P-C4' energy: -111.643 flat angles C4'-P-C4' energy: -120.353 flat angles P-C4'-P energy: -64.665 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 12.152 (S_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: 452 Temperature: 1.350000 Total energy: -1211.832570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.832570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.655591 (E_RNA) where: Base-Base interactions energy: -771.820 where: short stacking energy: -323.552 Base-Backbone interact. energy: -0.976 local terms energy: -459.859918 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -122.336 flat angles C4'-P-C4' energy: -101.946 flat angles P-C4'-P energy: -77.621 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 20.823 (S_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: 453 Temperature: 0.900000 Total energy: -2518.957879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.957879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.691360 (E_RNA) where: Base-Base interactions energy: -1721.885 where: short stacking energy: -707.052 Base-Backbone interact. energy: -5.291 local terms energy: -796.515195 where: bonds (distance) C4'-P energy: -145.453 bonds (distance) P-C4' energy: -147.282 flat angles C4'-P-C4' energy: -170.558 flat angles P-C4'-P energy: -110.008 tors. eta vs tors. theta energy: -223.214 Dist. restrs. and SS energy: 4.733 (S_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: 453 Temperature: 0.950000 Total energy: -2385.111885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.111885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.858443 (E_RNA) where: Base-Base interactions energy: -1631.464 where: short stacking energy: -685.021 Base-Backbone interact. energy: -5.953 local terms energy: -756.441051 where: bonds (distance) C4'-P energy: -136.569 bonds (distance) P-C4' energy: -132.456 flat angles C4'-P-C4' energy: -162.319 flat angles P-C4'-P energy: -101.553 tors. eta vs tors. theta energy: -223.544 Dist. restrs. and SS energy: 8.747 (S_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: 453 Temperature: 1.000000 Total energy: -2224.350145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.350145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.666757 (E_RNA) where: Base-Base interactions energy: -1523.138 where: short stacking energy: -653.486 Base-Backbone interact. energy: -5.212 local terms energy: -706.316814 where: bonds (distance) C4'-P energy: -134.271 bonds (distance) P-C4' energy: -132.544 flat angles C4'-P-C4' energy: -140.093 flat angles P-C4'-P energy: -106.111 tors. eta vs tors. theta energy: -193.297 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2139.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.535189 (E_RNA) where: Base-Base interactions energy: -1477.009 where: short stacking energy: -601.092 Base-Backbone interact. energy: -4.917 local terms energy: -663.608886 where: bonds (distance) C4'-P energy: -116.035 bonds (distance) P-C4' energy: -128.914 flat angles C4'-P-C4' energy: -140.455 flat angles P-C4'-P energy: -93.600 tors. eta vs tors. theta energy: -184.605 Dist. restrs. and SS energy: 5.839 (S_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: 453 Temperature: 1.100000 Total energy: -2034.306539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.306539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.452612 (E_RNA) where: Base-Base interactions energy: -1386.206 where: short stacking energy: -584.410 Base-Backbone interact. energy: -3.759 local terms energy: -645.488066 where: bonds (distance) C4'-P energy: -115.508 bonds (distance) P-C4' energy: -129.410 flat angles C4'-P-C4' energy: -125.226 flat angles P-C4'-P energy: -112.347 tors. eta vs tors. theta energy: -162.996 Dist. restrs. and SS energy: 1.146 (S_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: 453 Temperature: 1.150000 Total energy: -1896.122151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.122151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.979656 (E_RNA) where: Base-Base interactions energy: -1279.888 where: short stacking energy: -566.409 Base-Backbone interact. energy: -3.504 local terms energy: -616.587288 where: bonds (distance) C4'-P energy: -107.202 bonds (distance) P-C4' energy: -124.138 flat angles C4'-P-C4' energy: -126.830 flat angles P-C4'-P energy: -87.579 tors. eta vs tors. theta energy: -170.838 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1784.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.879213 (E_RNA) where: Base-Base interactions energy: -1202.761 where: short stacking energy: -494.338 Base-Backbone interact. energy: -0.385 local terms energy: -583.732963 where: bonds (distance) C4'-P energy: -127.280 bonds (distance) P-C4' energy: -126.526 flat angles C4'-P-C4' energy: -120.484 flat angles P-C4'-P energy: -78.719 tors. eta vs tors. theta energy: -130.725 Dist. restrs. and SS energy: 2.089 (S_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: 453 Temperature: 1.250000 Total energy: -1458.149144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.149144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.722371 (E_RNA) where: Base-Base interactions energy: -912.509 where: short stacking energy: -376.491 Base-Backbone interact. energy: -5.385 local terms energy: -549.828089 where: bonds (distance) C4'-P energy: -110.953 bonds (distance) P-C4' energy: -127.684 flat angles C4'-P-C4' energy: -130.980 flat angles P-C4'-P energy: -88.287 tors. eta vs tors. theta energy: -91.925 Dist. restrs. and SS energy: 9.573 (S_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: 453 Temperature: 1.300000 Total energy: -1348.515248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.515248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.921295 (E_RNA) where: Base-Base interactions energy: -854.699 where: short stacking energy: -358.379 Base-Backbone interact. energy: 4.339 local terms energy: -503.561570 where: bonds (distance) C4'-P energy: -119.657 bonds (distance) P-C4' energy: -139.042 flat angles C4'-P-C4' energy: -98.068 flat angles P-C4'-P energy: -73.611 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: 5.406 (S_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: 453 Temperature: 1.350000 Total energy: -1272.662027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.662027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.330380 (E_RNA) where: Base-Base interactions energy: -812.383 where: short stacking energy: -348.693 Base-Backbone interact. energy: 0.298 local terms energy: -471.245034 where: bonds (distance) C4'-P energy: -114.616 bonds (distance) P-C4' energy: -101.976 flat angles C4'-P-C4' energy: -106.791 flat angles P-C4'-P energy: -69.678 tors. eta vs tors. theta energy: -78.184 Dist. restrs. and SS energy: 10.668 (S_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: 454 Temperature: 0.900000 Total energy: -2509.432459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.432459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.664995 (E_RNA) where: Base-Base interactions energy: -1745.143 where: short stacking energy: -730.652 Base-Backbone interact. energy: -5.026 local terms energy: -762.496034 where: bonds (distance) C4'-P energy: -121.422 bonds (distance) P-C4' energy: -134.855 flat angles C4'-P-C4' energy: -162.358 flat angles P-C4'-P energy: -111.423 tors. eta vs tors. theta energy: -232.438 Dist. restrs. and SS energy: 3.233 (S_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: -2374.502520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.502520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.774068 (E_RNA) where: Base-Base interactions energy: -1647.273 where: short stacking energy: -686.330 Base-Backbone interact. energy: -4.063 local terms energy: -731.437471 where: bonds (distance) C4'-P energy: -134.028 bonds (distance) P-C4' energy: -129.163 flat angles C4'-P-C4' energy: -144.853 flat angles P-C4'-P energy: -110.326 tors. eta vs tors. theta energy: -213.068 Dist. restrs. and SS energy: 8.272 (S_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: 454 Temperature: 1.000000 Total energy: -2262.948235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.948235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.461744 (E_RNA) where: Base-Base interactions energy: -1547.712 where: short stacking energy: -642.933 Base-Backbone interact. energy: -4.836 local terms energy: -720.913664 where: bonds (distance) C4'-P energy: -130.851 bonds (distance) P-C4' energy: -127.850 flat angles C4'-P-C4' energy: -159.901 flat angles P-C4'-P energy: -111.082 tors. eta vs tors. theta energy: -191.229 Dist. restrs. and SS energy: 10.514 (S_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: 454 Temperature: 1.050000 Total energy: -2125.231749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.231749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.611182 (E_RNA) where: Base-Base interactions energy: -1472.549 where: short stacking energy: -629.994 Base-Backbone interact. energy: -0.276 local terms energy: -656.786271 where: bonds (distance) C4'-P energy: -116.815 bonds (distance) P-C4' energy: -115.207 flat angles C4'-P-C4' energy: -132.466 flat angles P-C4'-P energy: -100.294 tors. eta vs tors. theta energy: -192.005 Dist. restrs. and SS energy: 4.379 (S_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: 454 Temperature: 1.100000 Total energy: -2020.198735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.198735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.898940 (E_RNA) where: Base-Base interactions energy: -1361.684 where: short stacking energy: -591.593 Base-Backbone interact. energy: -3.636 local terms energy: -656.578480 where: bonds (distance) C4'-P energy: -124.371 bonds (distance) P-C4' energy: -120.491 flat angles C4'-P-C4' energy: -152.287 flat angles P-C4'-P energy: -77.661 tors. eta vs tors. theta energy: -181.770 Dist. restrs. and SS energy: 1.700 (S_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: 454 Temperature: 1.150000 Total energy: -1900.073195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.073195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.822276 (E_RNA) where: Base-Base interactions energy: -1274.183 where: short stacking energy: -542.159 Base-Backbone interact. energy: -2.562 local terms energy: -625.077310 where: bonds (distance) C4'-P energy: -126.180 bonds (distance) P-C4' energy: -116.658 flat angles C4'-P-C4' energy: -134.251 flat angles P-C4'-P energy: -85.946 tors. eta vs tors. theta energy: -162.043 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1759.656111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.656111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.183085 (E_RNA) where: Base-Base interactions energy: -1191.909 where: short stacking energy: -514.393 Base-Backbone interact. energy: 4.647 local terms energy: -573.920574 where: bonds (distance) C4'-P energy: -105.648 bonds (distance) P-C4' energy: -115.822 flat angles C4'-P-C4' energy: -125.758 flat angles P-C4'-P energy: -81.295 tors. eta vs tors. theta energy: -145.397 Dist. restrs. and SS energy: 1.527 (S_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: 454 Temperature: 1.250000 Total energy: -1496.118653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.118653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.022108 (E_RNA) where: Base-Base interactions energy: -985.059 where: short stacking energy: -437.143 Base-Backbone interact. energy: -0.043 local terms energy: -516.919868 where: bonds (distance) C4'-P energy: -116.657 bonds (distance) P-C4' energy: -106.435 flat angles C4'-P-C4' energy: -121.605 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -110.528 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1344.529793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.529793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.015615 (E_RNA) where: Base-Base interactions energy: -895.094 where: short stacking energy: -375.868 Base-Backbone interact. energy: -0.528 local terms energy: -465.393572 where: bonds (distance) C4'-P energy: -81.664 bonds (distance) P-C4' energy: -106.118 flat angles C4'-P-C4' energy: -104.558 flat angles P-C4'-P energy: -80.021 tors. eta vs tors. theta energy: -93.032 Dist. restrs. and SS energy: 16.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1264.606937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.606937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.929947 (E_RNA) where: Base-Base interactions energy: -801.778 where: short stacking energy: -326.529 Base-Backbone interact. energy: -1.673 local terms energy: -468.479741 where: bonds (distance) C4'-P energy: -112.104 bonds (distance) P-C4' energy: -130.592 flat angles C4'-P-C4' energy: -84.627 flat angles P-C4'-P energy: -80.662 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 7.323 (S_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: 455 Temperature: 0.900000 Total energy: -2506.238182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.238182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.179977 (E_RNA) where: Base-Base interactions energy: -1735.129 where: short stacking energy: -710.378 Base-Backbone interact. energy: -5.150 local terms energy: -768.900648 where: bonds (distance) C4'-P energy: -143.717 bonds (distance) P-C4' energy: -129.237 flat angles C4'-P-C4' energy: -157.477 flat angles P-C4'-P energy: -106.619 tors. eta vs tors. theta energy: -231.851 Dist. restrs. and SS energy: 2.942 (S_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: -2364.488155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.488155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.400026 (E_RNA) where: Base-Base interactions energy: -1640.421 where: short stacking energy: -705.690 Base-Backbone interact. energy: -7.096 local terms energy: -725.882692 where: bonds (distance) C4'-P energy: -125.681 bonds (distance) P-C4' energy: -129.578 flat angles C4'-P-C4' energy: -156.745 flat angles P-C4'-P energy: -95.355 tors. eta vs tors. theta energy: -218.524 Dist. restrs. and SS energy: 8.912 (S_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: 455 Temperature: 1.000000 Total energy: -2210.478444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.478444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.039625 (E_RNA) where: Base-Base interactions energy: -1495.680 where: short stacking energy: -642.310 Base-Backbone interact. energy: -5.000 local terms energy: -721.359105 where: bonds (distance) C4'-P energy: -126.346 bonds (distance) P-C4' energy: -137.735 flat angles C4'-P-C4' energy: -149.281 flat angles P-C4'-P energy: -106.039 tors. eta vs tors. theta energy: -201.959 Dist. restrs. and SS energy: 11.561 (S_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: 455 Temperature: 1.050000 Total energy: -2136.412293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.412293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.927818 (E_RNA) where: Base-Base interactions energy: -1455.001 where: short stacking energy: -627.374 Base-Backbone interact. energy: -1.878 local terms energy: -684.048704 where: bonds (distance) C4'-P energy: -125.499 bonds (distance) P-C4' energy: -128.025 flat angles C4'-P-C4' energy: -141.455 flat angles P-C4'-P energy: -93.427 tors. eta vs tors. theta energy: -195.642 Dist. restrs. and SS energy: 4.516 (S_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: 455 Temperature: 1.100000 Total energy: -1990.009121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.009121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.290512 (E_RNA) where: Base-Base interactions energy: -1356.090 where: short stacking energy: -570.410 Base-Backbone interact. energy: -0.185 local terms energy: -636.014998 where: bonds (distance) C4'-P energy: -127.766 bonds (distance) P-C4' energy: -117.916 flat angles C4'-P-C4' energy: -137.821 flat angles P-C4'-P energy: -81.249 tors. eta vs tors. theta energy: -171.263 Dist. restrs. and SS energy: 2.281 (S_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: 455 Temperature: 1.150000 Total energy: -1881.371546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.371546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.956683 (E_RNA) where: Base-Base interactions energy: -1289.443 where: short stacking energy: -529.573 Base-Backbone interact. energy: 3.261 local terms energy: -596.774507 where: bonds (distance) C4'-P energy: -122.984 bonds (distance) P-C4' energy: -117.250 flat angles C4'-P-C4' energy: -117.025 flat angles P-C4'-P energy: -91.417 tors. eta vs tors. theta energy: -148.099 Dist. restrs. and SS energy: 1.585 (S_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: 455 Temperature: 1.200000 Total energy: -1778.289400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.289400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.518255 (E_RNA) where: Base-Base interactions energy: -1169.400 where: short stacking energy: -490.992 Base-Backbone interact. energy: 5.089 local terms energy: -618.206739 where: bonds (distance) C4'-P energy: -138.328 bonds (distance) P-C4' energy: -123.361 flat angles C4'-P-C4' energy: -134.412 flat angles P-C4'-P energy: -80.564 tors. eta vs tors. theta energy: -141.543 Dist. restrs. and SS energy: 4.229 (S_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: 455 Temperature: 1.250000 Total energy: -1416.024501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.024501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.356335 (E_RNA) where: Base-Base interactions energy: -891.480 where: short stacking energy: -365.199 Base-Backbone interact. energy: -4.089 local terms energy: -526.788053 where: bonds (distance) C4'-P energy: -112.874 bonds (distance) P-C4' energy: -121.773 flat angles C4'-P-C4' energy: -132.770 flat angles P-C4'-P energy: -78.719 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: 6.332 (S_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: 455 Temperature: 1.300000 Total energy: -1426.469683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.469683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.587931 (E_RNA) where: Base-Base interactions energy: -926.893 where: short stacking energy: -378.634 Base-Backbone interact. energy: 1.199 local terms energy: -508.893690 where: bonds (distance) C4'-P energy: -119.936 bonds (distance) P-C4' energy: -125.145 flat angles C4'-P-C4' energy: -112.824 flat angles P-C4'-P energy: -71.259 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1219.142389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.142389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.014459 (E_RNA) where: Base-Base interactions energy: -731.887 where: short stacking energy: -299.663 Base-Backbone interact. energy: -0.653 local terms energy: -500.474957 where: bonds (distance) C4'-P energy: -132.914 bonds (distance) P-C4' energy: -129.955 flat angles C4'-P-C4' energy: -110.424 flat angles P-C4'-P energy: -63.021 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 13.872 (S_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: 456 Temperature: 0.900000 Total energy: -2478.526267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.526267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.230114 (E_RNA) where: Base-Base interactions energy: -1703.087 where: short stacking energy: -704.002 Base-Backbone interact. energy: -7.027 local terms energy: -772.115860 where: bonds (distance) C4'-P energy: -133.077 bonds (distance) P-C4' energy: -135.522 flat angles C4'-P-C4' energy: -158.685 flat angles P-C4'-P energy: -107.154 tors. eta vs tors. theta energy: -237.678 Dist. restrs. and SS energy: 3.704 (S_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: 456 Temperature: 0.950000 Total energy: -2396.642825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.642825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.383492 (E_RNA) where: Base-Base interactions energy: -1634.387 where: short stacking energy: -692.394 Base-Backbone interact. energy: -3.720 local terms energy: -769.276439 where: bonds (distance) C4'-P energy: -136.611 bonds (distance) P-C4' energy: -144.138 flat angles C4'-P-C4' energy: -157.712 flat angles P-C4'-P energy: -112.625 tors. eta vs tors. theta energy: -218.191 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2272.140756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.140756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.260578 (E_RNA) where: Base-Base interactions energy: -1571.115 where: short stacking energy: -687.370 Base-Backbone interact. energy: -4.263 local terms energy: -700.882446 where: bonds (distance) C4'-P energy: -119.121 bonds (distance) P-C4' energy: -125.531 flat angles C4'-P-C4' energy: -155.388 flat angles P-C4'-P energy: -91.490 tors. eta vs tors. theta energy: -209.353 Dist. restrs. and SS energy: 4.120 (S_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: 456 Temperature: 1.050000 Total energy: -2144.648349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.648349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.449130 (E_RNA) where: Base-Base interactions energy: -1463.565 where: short stacking energy: -598.174 Base-Backbone interact. energy: -2.632 local terms energy: -688.252708 where: bonds (distance) C4'-P energy: -126.626 bonds (distance) P-C4' energy: -138.517 flat angles C4'-P-C4' energy: -138.474 flat angles P-C4'-P energy: -86.171 tors. eta vs tors. theta energy: -198.463 Dist. restrs. and SS energy: 9.801 (S_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: 456 Temperature: 1.100000 Total energy: -2004.315989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.315989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.334044 (E_RNA) where: Base-Base interactions energy: -1375.867 where: short stacking energy: -607.181 Base-Backbone interact. energy: -2.199 local terms energy: -628.268336 where: bonds (distance) C4'-P energy: -102.362 bonds (distance) P-C4' energy: -118.003 flat angles C4'-P-C4' energy: -133.238 flat angles P-C4'-P energy: -91.121 tors. eta vs tors. theta energy: -183.544 Dist. restrs. and SS energy: 2.018 (S_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: 456 Temperature: 1.150000 Total energy: -1905.411860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.411860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.072939 (E_RNA) where: Base-Base interactions energy: -1290.039 where: short stacking energy: -562.407 Base-Backbone interact. energy: -4.058 local terms energy: -612.975767 where: bonds (distance) C4'-P energy: -106.123 bonds (distance) P-C4' energy: -122.028 flat angles C4'-P-C4' energy: -148.769 flat angles P-C4'-P energy: -72.889 tors. eta vs tors. theta energy: -163.166 Dist. restrs. and SS energy: 1.661 (S_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: 456 Temperature: 1.200000 Total energy: -1775.306662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.306662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.347587 (E_RNA) where: Base-Base interactions energy: -1199.176 where: short stacking energy: -506.944 Base-Backbone interact. energy: 3.973 local terms energy: -585.144273 where: bonds (distance) C4'-P energy: -114.757 bonds (distance) P-C4' energy: -117.509 flat angles C4'-P-C4' energy: -135.420 flat angles P-C4'-P energy: -78.609 tors. eta vs tors. theta energy: -138.849 Dist. restrs. and SS energy: 5.041 (S_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: 456 Temperature: 1.250000 Total energy: -1488.863395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.863395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.127525 (E_RNA) where: Base-Base interactions energy: -985.209 where: short stacking energy: -404.712 Base-Backbone interact. energy: 2.787 local terms energy: -510.705304 where: bonds (distance) C4'-P energy: -105.214 bonds (distance) P-C4' energy: -121.400 flat angles C4'-P-C4' energy: -123.600 flat angles P-C4'-P energy: -72.242 tors. eta vs tors. theta energy: -88.250 Dist. restrs. and SS energy: 4.264 (S_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: 456 Temperature: 1.300000 Total energy: -1353.799761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.799761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.213998 (E_RNA) where: Base-Base interactions energy: -917.982 where: short stacking energy: -391.095 Base-Backbone interact. energy: -4.492 local terms energy: -441.740863 where: bonds (distance) C4'-P energy: -91.307 bonds (distance) P-C4' energy: -96.207 flat angles C4'-P-C4' energy: -93.537 flat angles P-C4'-P energy: -67.737 tors. eta vs tors. theta energy: -92.952 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1255.722562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.722562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.635657 (E_RNA) where: Base-Base interactions energy: -788.981 where: short stacking energy: -338.907 Base-Backbone interact. energy: -2.882 local terms energy: -475.772771 where: bonds (distance) C4'-P energy: -102.260 bonds (distance) P-C4' energy: -121.838 flat angles C4'-P-C4' energy: -120.098 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 11.913 (S_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: 457 Temperature: 0.900000 Total energy: -2484.241697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.241697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.819269 (E_RNA) where: Base-Base interactions energy: -1714.678 where: short stacking energy: -718.060 Base-Backbone interact. energy: -11.533 local terms energy: -762.608248 where: bonds (distance) C4'-P energy: -134.749 bonds (distance) P-C4' energy: -120.848 flat angles C4'-P-C4' energy: -165.043 flat angles P-C4'-P energy: -114.051 tors. eta vs tors. theta energy: -227.918 Dist. restrs. and SS energy: 4.578 (S_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: 457 Temperature: 0.950000 Total energy: -2373.861515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.861515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.491681 (E_RNA) where: Base-Base interactions energy: -1648.720 where: short stacking energy: -684.810 Base-Backbone interact. energy: -4.839 local terms energy: -728.932917 where: bonds (distance) C4'-P energy: -124.650 bonds (distance) P-C4' energy: -137.771 flat angles C4'-P-C4' energy: -148.434 flat angles P-C4'-P energy: -101.720 tors. eta vs tors. theta energy: -216.358 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2254.489327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.489327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.836541 (E_RNA) where: Base-Base interactions energy: -1525.984 where: short stacking energy: -672.980 Base-Backbone interact. energy: -7.827 local terms energy: -725.025522 where: bonds (distance) C4'-P energy: -126.330 bonds (distance) P-C4' energy: -134.356 flat angles C4'-P-C4' energy: -152.443 flat angles P-C4'-P energy: -99.377 tors. eta vs tors. theta energy: -212.519 Dist. restrs. and SS energy: 4.347 (S_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: 457 Temperature: 1.050000 Total energy: -2165.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.597663 (E_RNA) where: Base-Base interactions energy: -1479.165 where: short stacking energy: -605.607 Base-Backbone interact. energy: -2.863 local terms energy: -695.569522 where: bonds (distance) C4'-P energy: -125.036 bonds (distance) P-C4' energy: -138.236 flat angles C4'-P-C4' energy: -143.868 flat angles P-C4'-P energy: -91.937 tors. eta vs tors. theta energy: -196.493 Dist. restrs. and SS energy: 11.640 (S_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: 457 Temperature: 1.100000 Total energy: -2010.706476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.706476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.666596 (E_RNA) where: Base-Base interactions energy: -1362.273 where: short stacking energy: -583.277 Base-Backbone interact. energy: -4.662 local terms energy: -645.731704 where: bonds (distance) C4'-P energy: -115.967 bonds (distance) P-C4' energy: -124.260 flat angles C4'-P-C4' energy: -135.694 flat angles P-C4'-P energy: -93.108 tors. eta vs tors. theta energy: -176.704 Dist. restrs. and SS energy: 1.960 (S_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: 457 Temperature: 1.150000 Total energy: -1910.894013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.894013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.070214 (E_RNA) where: Base-Base interactions energy: -1269.700 where: short stacking energy: -540.821 Base-Backbone interact. energy: -2.191 local terms energy: -641.179128 where: bonds (distance) C4'-P energy: -127.742 bonds (distance) P-C4' energy: -140.889 flat angles C4'-P-C4' energy: -130.649 flat angles P-C4'-P energy: -77.664 tors. eta vs tors. theta energy: -164.235 Dist. restrs. and SS energy: 2.176 (S_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: 457 Temperature: 1.200000 Total energy: -1799.024785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.024785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.489674 (E_RNA) where: Base-Base interactions energy: -1187.455 where: short stacking energy: -512.425 Base-Backbone interact. energy: 2.989 local terms energy: -620.023313 where: bonds (distance) C4'-P energy: -129.527 bonds (distance) P-C4' energy: -122.753 flat angles C4'-P-C4' energy: -130.881 flat angles P-C4'-P energy: -85.745 tors. eta vs tors. theta energy: -151.117 Dist. restrs. and SS energy: 5.465 (S_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: 457 Temperature: 1.250000 Total energy: -1452.659948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.659948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.649305 (E_RNA) where: Base-Base interactions energy: -936.287 where: short stacking energy: -370.525 Base-Backbone interact. energy: -1.223 local terms energy: -522.139535 where: bonds (distance) C4'-P energy: -110.237 bonds (distance) P-C4' energy: -131.285 flat angles C4'-P-C4' energy: -138.447 flat angles P-C4'-P energy: -70.824 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 6.989 (S_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: 457 Temperature: 1.300000 Total energy: -1399.895195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.895195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.076171 (E_RNA) where: Base-Base interactions energy: -910.300 where: short stacking energy: -370.591 Base-Backbone interact. energy: -1.042 local terms energy: -494.733723 where: bonds (distance) C4'-P energy: -98.834 bonds (distance) P-C4' energy: -104.184 flat angles C4'-P-C4' energy: -119.122 flat angles P-C4'-P energy: -89.192 tors. eta vs tors. theta energy: -83.402 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1299.419236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.849444 (E_RNA) where: Base-Base interactions energy: -825.723 where: short stacking energy: -374.744 Base-Backbone interact. energy: -3.732 local terms energy: -477.394087 where: bonds (distance) C4'-P energy: -120.225 bonds (distance) P-C4' energy: -112.496 flat angles C4'-P-C4' energy: -99.831 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: 7.430 (S_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: 458 Temperature: 0.900000 Total energy: -2489.430943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.430943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.923162 (E_RNA) where: Base-Base interactions energy: -1703.387 where: short stacking energy: -687.133 Base-Backbone interact. energy: -6.283 local terms energy: -784.253009 where: bonds (distance) C4'-P energy: -132.836 bonds (distance) P-C4' energy: -146.417 flat angles C4'-P-C4' energy: -161.988 flat angles P-C4'-P energy: -113.511 tors. eta vs tors. theta energy: -229.502 Dist. restrs. and SS energy: 4.492 (S_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: 458 Temperature: 0.950000 Total energy: -2365.101117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.101117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.454679 (E_RNA) where: Base-Base interactions energy: -1647.363 where: short stacking energy: -653.481 Base-Backbone interact. energy: -2.704 local terms energy: -725.387449 where: bonds (distance) C4'-P energy: -139.067 bonds (distance) P-C4' energy: -135.200 flat angles C4'-P-C4' energy: -144.280 flat angles P-C4'-P energy: -105.986 tors. eta vs tors. theta energy: -200.854 Dist. restrs. and SS energy: 10.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2233.409143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.409143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.062668 (E_RNA) where: Base-Base interactions energy: -1544.666 where: short stacking energy: -671.444 Base-Backbone interact. energy: -4.366 local terms energy: -688.030427 where: bonds (distance) C4'-P energy: -124.970 bonds (distance) P-C4' energy: -103.836 flat angles C4'-P-C4' energy: -147.778 flat angles P-C4'-P energy: -109.587 tors. eta vs tors. theta energy: -201.859 Dist. restrs. and SS energy: 3.654 (S_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: 458 Temperature: 1.050000 Total energy: -2128.868025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.868025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.448778 (E_RNA) where: Base-Base interactions energy: -1481.638 where: short stacking energy: -646.546 Base-Backbone interact. energy: 10.018 local terms energy: -668.828477 where: bonds (distance) C4'-P energy: -118.030 bonds (distance) P-C4' energy: -108.575 flat angles C4'-P-C4' energy: -146.767 flat angles P-C4'-P energy: -93.925 tors. eta vs tors. theta energy: -201.532 Dist. restrs. and SS energy: 11.581 (S_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: 458 Temperature: 1.100000 Total energy: -2046.439224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.439224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.006116 (E_RNA) where: Base-Base interactions energy: -1382.029 where: short stacking energy: -604.753 Base-Backbone interact. energy: -3.296 local terms energy: -663.680194 where: bonds (distance) C4'-P energy: -123.206 bonds (distance) P-C4' energy: -129.962 flat angles C4'-P-C4' energy: -143.721 flat angles P-C4'-P energy: -87.798 tors. eta vs tors. theta energy: -178.994 Dist. restrs. and SS energy: 2.567 (S_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: 458 Temperature: 1.150000 Total energy: -1926.065925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.065925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.125270 (E_RNA) where: Base-Base interactions energy: -1298.914 where: short stacking energy: -560.296 Base-Backbone interact. energy: -1.037 local terms energy: -628.174332 where: bonds (distance) C4'-P energy: -132.467 bonds (distance) P-C4' energy: -121.146 flat angles C4'-P-C4' energy: -133.277 flat angles P-C4'-P energy: -84.289 tors. eta vs tors. theta energy: -156.995 Dist. restrs. and SS energy: 2.059 (S_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: 458 Temperature: 1.200000 Total energy: -1787.438197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.438197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.875812 (E_RNA) where: Base-Base interactions energy: -1189.980 where: short stacking energy: -492.687 Base-Backbone interact. energy: -0.228 local terms energy: -608.667149 where: bonds (distance) C4'-P energy: -113.918 bonds (distance) P-C4' energy: -134.386 flat angles C4'-P-C4' energy: -136.448 flat angles P-C4'-P energy: -77.750 tors. eta vs tors. theta energy: -146.166 Dist. restrs. and SS energy: 11.438 (S_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: 458 Temperature: 1.250000 Total energy: -1459.624401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.624401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.884219 (E_RNA) where: Base-Base interactions energy: -957.587 where: short stacking energy: -434.734 Base-Backbone interact. energy: -3.423 local terms energy: -507.874536 where: bonds (distance) C4'-P energy: -122.104 bonds (distance) P-C4' energy: -109.052 flat angles C4'-P-C4' energy: -123.718 flat angles P-C4'-P energy: -60.048 tors. eta vs tors. theta energy: -92.953 Dist. restrs. and SS energy: 9.260 (S_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: 458 Temperature: 1.300000 Total energy: -1366.542091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.542091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.904854 (E_RNA) where: Base-Base interactions energy: -879.247 where: short stacking energy: -359.491 Base-Backbone interact. energy: -2.676 local terms energy: -496.981499 where: bonds (distance) C4'-P energy: -111.908 bonds (distance) P-C4' energy: -117.047 flat angles C4'-P-C4' energy: -109.767 flat angles P-C4'-P energy: -91.455 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1271.804737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.804737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.288123 (E_RNA) where: Base-Base interactions energy: -835.762 where: short stacking energy: -327.598 Base-Backbone interact. energy: -0.392 local terms energy: -444.133920 where: bonds (distance) C4'-P energy: -89.246 bonds (distance) P-C4' energy: -104.124 flat angles C4'-P-C4' energy: -116.520 flat angles P-C4'-P energy: -79.764 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 8.483 (S_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: 459 Temperature: 0.900000 Total energy: -2477.043098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.043098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.035903 (E_RNA) where: Base-Base interactions energy: -1698.501 where: short stacking energy: -695.106 Base-Backbone interact. energy: -9.046 local terms energy: -773.488772 where: bonds (distance) C4'-P energy: -138.164 bonds (distance) P-C4' energy: -134.102 flat angles C4'-P-C4' energy: -156.895 flat angles P-C4'-P energy: -120.568 tors. eta vs tors. theta energy: -223.759 Dist. restrs. and SS energy: 3.993 (S_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: 459 Temperature: 0.950000 Total energy: -2327.375047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.375047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.765874 (E_RNA) where: Base-Base interactions energy: -1598.843 where: short stacking energy: -672.640 Base-Backbone interact. energy: -3.444 local terms energy: -734.478468 where: bonds (distance) C4'-P energy: -134.236 bonds (distance) P-C4' energy: -136.882 flat angles C4'-P-C4' energy: -157.847 flat angles P-C4'-P energy: -92.599 tors. eta vs tors. theta energy: -212.915 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2248.685312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.685312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.544066 (E_RNA) where: Base-Base interactions energy: -1527.218 where: short stacking energy: -662.011 Base-Backbone interact. energy: -0.131 local terms energy: -725.194625 where: bonds (distance) C4'-P energy: -139.872 bonds (distance) P-C4' energy: -139.205 flat angles C4'-P-C4' energy: -152.844 flat angles P-C4'-P energy: -85.334 tors. eta vs tors. theta energy: -207.941 Dist. restrs. and SS energy: 3.859 (S_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: 459 Temperature: 1.050000 Total energy: -2147.631624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.631624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.401288 (E_RNA) where: Base-Base interactions energy: -1463.912 where: short stacking energy: -636.844 Base-Backbone interact. energy: -0.623 local terms energy: -694.866212 where: bonds (distance) C4'-P energy: -120.943 bonds (distance) P-C4' energy: -126.463 flat angles C4'-P-C4' energy: -144.730 flat angles P-C4'-P energy: -104.850 tors. eta vs tors. theta energy: -197.881 Dist. restrs. and SS energy: 11.770 (S_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: 459 Temperature: 1.100000 Total energy: -2008.597426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.597426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.667668 (E_RNA) where: Base-Base interactions energy: -1360.473 where: short stacking energy: -581.556 Base-Backbone interact. energy: -3.536 local terms energy: -646.659245 where: bonds (distance) C4'-P energy: -112.306 bonds (distance) P-C4' energy: -138.332 flat angles C4'-P-C4' energy: -129.642 flat angles P-C4'-P energy: -91.287 tors. eta vs tors. theta energy: -175.093 Dist. restrs. and SS energy: 2.070 (S_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: 459 Temperature: 1.150000 Total energy: -1947.580173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.580173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.411675 (E_RNA) where: Base-Base interactions energy: -1318.045 where: short stacking energy: -547.643 Base-Backbone interact. energy: -4.605 local terms energy: -626.762436 where: bonds (distance) C4'-P energy: -106.263 bonds (distance) P-C4' energy: -128.202 flat angles C4'-P-C4' energy: -143.470 flat angles P-C4'-P energy: -88.050 tors. eta vs tors. theta energy: -160.778 Dist. restrs. and SS energy: 1.832 (S_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: 459 Temperature: 1.200000 Total energy: -1740.989514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.989514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.094137 (E_RNA) where: Base-Base interactions energy: -1188.140 where: short stacking energy: -511.237 Base-Backbone interact. energy: -1.948 local terms energy: -556.005646 where: bonds (distance) C4'-P energy: -101.871 bonds (distance) P-C4' energy: -104.351 flat angles C4'-P-C4' energy: -144.554 flat angles P-C4'-P energy: -74.203 tors. eta vs tors. theta energy: -131.027 Dist. restrs. and SS energy: 5.105 (S_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: 459 Temperature: 1.250000 Total energy: -1479.702618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.702618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.578703 (E_RNA) where: Base-Base interactions energy: -975.448 where: short stacking energy: -446.889 Base-Backbone interact. energy: -4.123 local terms energy: -507.008601 where: bonds (distance) C4'-P energy: -105.438 bonds (distance) P-C4' energy: -117.803 flat angles C4'-P-C4' energy: -110.931 flat angles P-C4'-P energy: -69.361 tors. eta vs tors. theta energy: -103.476 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1384.028918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.028918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.038056 (E_RNA) where: Base-Base interactions energy: -903.406 where: short stacking energy: -383.662 Base-Backbone interact. energy: -0.787 local terms energy: -495.845559 where: bonds (distance) C4'-P energy: -107.005 bonds (distance) P-C4' energy: -126.642 flat angles C4'-P-C4' energy: -111.189 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -93.754 Dist. restrs. and SS energy: 16.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1296.250065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.250065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.240100 (E_RNA) where: Base-Base interactions energy: -827.893 where: short stacking energy: -352.545 Base-Backbone interact. energy: 0.398 local terms energy: -478.744883 where: bonds (distance) C4'-P energy: -115.594 bonds (distance) P-C4' energy: -100.304 flat angles C4'-P-C4' energy: -113.978 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: 9.990 (S_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: 460 Temperature: 0.900000 Total energy: -2505.002086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.002086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.277111 (E_RNA) where: Base-Base interactions energy: -1745.448 where: short stacking energy: -727.095 Base-Backbone interact. energy: -7.191 local terms energy: -756.639030 where: bonds (distance) C4'-P energy: -138.280 bonds (distance) P-C4' energy: -132.956 flat angles C4'-P-C4' energy: -149.356 flat angles P-C4'-P energy: -106.473 tors. eta vs tors. theta energy: -229.574 Dist. restrs. and SS energy: 4.275 (S_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: 460 Temperature: 0.950000 Total energy: -2332.445401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.445401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.678499 (E_RNA) where: Base-Base interactions energy: -1617.541 where: short stacking energy: -658.683 Base-Backbone interact. energy: -7.793 local terms energy: -716.344074 where: bonds (distance) C4'-P energy: -134.369 bonds (distance) P-C4' energy: -135.254 flat angles C4'-P-C4' energy: -160.112 flat angles P-C4'-P energy: -87.080 tors. eta vs tors. theta energy: -199.530 Dist. restrs. and SS energy: 9.233 (S_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: 460 Temperature: 1.000000 Total energy: -2238.272761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.272761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.321877 (E_RNA) where: Base-Base interactions energy: -1554.450 where: short stacking energy: -674.919 Base-Backbone interact. energy: -2.764 local terms energy: -687.107920 where: bonds (distance) C4'-P energy: -126.546 bonds (distance) P-C4' energy: -123.920 flat angles C4'-P-C4' energy: -150.629 flat angles P-C4'-P energy: -85.027 tors. eta vs tors. theta energy: -200.985 Dist. restrs. and SS energy: 6.049 (S_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: 460 Temperature: 1.050000 Total energy: -2139.598622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.598622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.183566 (E_RNA) where: Base-Base interactions energy: -1467.794 where: short stacking energy: -652.220 Base-Backbone interact. energy: -2.871 local terms energy: -680.518303 where: bonds (distance) C4'-P energy: -112.439 bonds (distance) P-C4' energy: -124.283 flat angles C4'-P-C4' energy: -157.430 flat angles P-C4'-P energy: -86.306 tors. eta vs tors. theta energy: -200.060 Dist. restrs. and SS energy: 11.585 (S_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: 460 Temperature: 1.100000 Total energy: -1998.802782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.802782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.309767 (E_RNA) where: Base-Base interactions energy: -1330.794 where: short stacking energy: -583.477 Base-Backbone interact. energy: 1.007 local terms energy: -670.522370 where: bonds (distance) C4'-P energy: -113.452 bonds (distance) P-C4' energy: -139.588 flat angles C4'-P-C4' energy: -143.835 flat angles P-C4'-P energy: -96.971 tors. eta vs tors. theta energy: -176.676 Dist. restrs. and SS energy: 1.507 (S_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: 460 Temperature: 1.150000 Total energy: -1890.842231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.842231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.165712 (E_RNA) where: Base-Base interactions energy: -1277.762 where: short stacking energy: -509.497 Base-Backbone interact. energy: 4.796 local terms energy: -619.199706 where: bonds (distance) C4'-P energy: -115.116 bonds (distance) P-C4' energy: -132.135 flat angles C4'-P-C4' energy: -130.313 flat angles P-C4'-P energy: -96.257 tors. eta vs tors. theta energy: -145.379 Dist. restrs. and SS energy: 1.323 (S_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: 460 Temperature: 1.200000 Total energy: -1743.906968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.906968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.862685 (E_RNA) where: Base-Base interactions energy: -1165.282 where: short stacking energy: -469.974 Base-Backbone interact. energy: -3.240 local terms energy: -580.340887 where: bonds (distance) C4'-P energy: -105.462 bonds (distance) P-C4' energy: -115.626 flat angles C4'-P-C4' energy: -141.309 flat angles P-C4'-P energy: -72.624 tors. eta vs tors. theta energy: -145.320 Dist. restrs. and SS energy: 4.956 (S_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: 460 Temperature: 1.250000 Total energy: -1435.599070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.599070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.818224 (E_RNA) where: Base-Base interactions energy: -927.670 where: short stacking energy: -420.596 Base-Backbone interact. energy: -1.548 local terms energy: -517.600760 where: bonds (distance) C4'-P energy: -115.231 bonds (distance) P-C4' energy: -101.587 flat angles C4'-P-C4' energy: -133.892 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -104.154 Dist. restrs. and SS energy: 11.219 (S_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: -1436.662431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.662431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.397178 (E_RNA) where: Base-Base interactions energy: -929.728 where: short stacking energy: -392.481 Base-Backbone interact. energy: -0.506 local terms energy: -510.163330 where: bonds (distance) C4'-P energy: -116.476 bonds (distance) P-C4' energy: -125.014 flat angles C4'-P-C4' energy: -122.255 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: 3.735 (S_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: 460 Temperature: 1.350000 Total energy: -1308.291722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.291722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.869760 (E_RNA) where: Base-Base interactions energy: -847.575 where: short stacking energy: -367.781 Base-Backbone interact. energy: 2.417 local terms energy: -472.712312 where: bonds (distance) C4'-P energy: -107.348 bonds (distance) P-C4' energy: -97.277 flat angles C4'-P-C4' energy: -113.835 flat angles P-C4'-P energy: -81.464 tors. eta vs tors. theta energy: -72.787 Dist. restrs. and SS energy: 9.578 (S_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: 461 Temperature: 0.900000 Total energy: -2496.332181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.332181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.306912 (E_RNA) where: Base-Base interactions energy: -1716.689 where: short stacking energy: -716.270 Base-Backbone interact. energy: -8.266 local terms energy: -775.351140 where: bonds (distance) C4'-P energy: -136.903 bonds (distance) P-C4' energy: -132.791 flat angles C4'-P-C4' energy: -169.465 flat angles P-C4'-P energy: -107.634 tors. eta vs tors. theta energy: -228.558 Dist. restrs. and SS energy: 3.975 (S_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: 461 Temperature: 0.950000 Total energy: -2360.140945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.140945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.103607 (E_RNA) where: Base-Base interactions energy: -1641.894 where: short stacking energy: -694.939 Base-Backbone interact. energy: -5.059 local terms energy: -721.150570 where: bonds (distance) C4'-P energy: -133.830 bonds (distance) P-C4' energy: -124.308 flat angles C4'-P-C4' energy: -150.371 flat angles P-C4'-P energy: -94.373 tors. eta vs tors. theta energy: -218.270 Dist. restrs. and SS energy: 7.963 (S_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: 461 Temperature: 1.000000 Total energy: -2248.714435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.643220 (E_RNA) where: Base-Base interactions energy: -1518.106 where: short stacking energy: -668.441 Base-Backbone interact. energy: -3.916 local terms energy: -730.621263 where: bonds (distance) C4'-P energy: -141.371 bonds (distance) P-C4' energy: -138.500 flat angles C4'-P-C4' energy: -154.043 flat angles P-C4'-P energy: -83.172 tors. eta vs tors. theta energy: -213.534 Dist. restrs. and SS energy: 3.929 (S_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: 461 Temperature: 1.050000 Total energy: -2139.923866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.923866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.354698 (E_RNA) where: Base-Base interactions energy: -1461.924 where: short stacking energy: -632.790 Base-Backbone interact. energy: -3.747 local terms energy: -684.683981 where: bonds (distance) C4'-P energy: -123.981 bonds (distance) P-C4' energy: -115.185 flat angles C4'-P-C4' energy: -157.263 flat angles P-C4'-P energy: -88.495 tors. eta vs tors. theta energy: -199.760 Dist. restrs. and SS energy: 10.431 (S_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: 461 Temperature: 1.100000 Total energy: -1996.494325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.494325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.002089 (E_RNA) where: Base-Base interactions energy: -1347.156 where: short stacking energy: -558.203 Base-Backbone interact. energy: -1.228 local terms energy: -652.617825 where: bonds (distance) C4'-P energy: -139.427 bonds (distance) P-C4' energy: -112.389 flat angles C4'-P-C4' energy: -138.084 flat angles P-C4'-P energy: -86.574 tors. eta vs tors. theta energy: -176.144 Dist. restrs. and SS energy: 4.508 (S_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: 461 Temperature: 1.150000 Total energy: -1899.538827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.538827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.331520 (E_RNA) where: Base-Base interactions energy: -1244.286 where: short stacking energy: -537.367 Base-Backbone interact. energy: 2.278 local terms energy: -661.323757 where: bonds (distance) C4'-P energy: -153.819 bonds (distance) P-C4' energy: -112.395 flat angles C4'-P-C4' energy: -158.423 flat angles P-C4'-P energy: -96.018 tors. eta vs tors. theta energy: -140.669 Dist. restrs. and SS energy: 3.793 (S_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: 461 Temperature: 1.200000 Total energy: -1821.518986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.518986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.544810 (E_RNA) where: Base-Base interactions energy: -1234.628 where: short stacking energy: -527.096 Base-Backbone interact. energy: -0.610 local terms energy: -594.307456 where: bonds (distance) C4'-P energy: -98.719 bonds (distance) P-C4' energy: -127.117 flat angles C4'-P-C4' energy: -132.529 flat angles P-C4'-P energy: -78.769 tors. eta vs tors. theta energy: -157.173 Dist. restrs. and SS energy: 8.026 (S_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: 461 Temperature: 1.250000 Total energy: -1420.645423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.645423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.326901 (E_RNA) where: Base-Base interactions energy: -932.877 where: short stacking energy: -386.165 Base-Backbone interact. energy: -1.148 local terms energy: -492.301583 where: bonds (distance) C4'-P energy: -116.392 bonds (distance) P-C4' energy: -112.359 flat angles C4'-P-C4' energy: -116.108 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: 5.681 (S_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: 461 Temperature: 1.300000 Total energy: -1365.675571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.675571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.399382 (E_RNA) where: Base-Base interactions energy: -857.784 where: short stacking energy: -372.673 Base-Backbone interact. energy: -0.969 local terms energy: -512.646539 where: bonds (distance) C4'-P energy: -114.336 bonds (distance) P-C4' energy: -118.998 flat angles C4'-P-C4' energy: -107.379 flat angles P-C4'-P energy: -77.285 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: 5.724 (S_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: 461 Temperature: 1.350000 Total energy: -1244.366771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.366771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.423440 (E_RNA) where: Base-Base interactions energy: -831.098 where: short stacking energy: -346.988 Base-Backbone interact. energy: 2.053 local terms energy: -432.377615 where: bonds (distance) C4'-P energy: -107.420 bonds (distance) P-C4' energy: -103.753 flat angles C4'-P-C4' energy: -94.311 flat angles P-C4'-P energy: -65.967 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 17.057 (S_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: 462 Temperature: 0.900000 Total energy: -2489.126996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.126996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.963319 (E_RNA) where: Base-Base interactions energy: -1700.460 where: short stacking energy: -716.014 Base-Backbone interact. energy: -7.329 local terms energy: -785.173804 where: bonds (distance) C4'-P energy: -144.682 bonds (distance) P-C4' energy: -141.874 flat angles C4'-P-C4' energy: -159.067 flat angles P-C4'-P energy: -107.469 tors. eta vs tors. theta energy: -232.082 Dist. restrs. and SS energy: 3.836 (S_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: 462 Temperature: 0.950000 Total energy: -2322.989036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.989036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.613304 (E_RNA) where: Base-Base interactions energy: -1614.796 where: short stacking energy: -677.677 Base-Backbone interact. energy: -3.018 local terms energy: -716.798812 where: bonds (distance) C4'-P energy: -129.070 bonds (distance) P-C4' energy: -153.329 flat angles C4'-P-C4' energy: -146.624 flat angles P-C4'-P energy: -91.097 tors. eta vs tors. theta energy: -196.679 Dist. restrs. and SS energy: 11.624 (S_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: 462 Temperature: 1.000000 Total energy: -2223.853647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.853647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.460894 (E_RNA) where: Base-Base interactions energy: -1493.686 where: short stacking energy: -639.678 Base-Backbone interact. energy: -3.966 local terms energy: -730.808374 where: bonds (distance) C4'-P energy: -137.985 bonds (distance) P-C4' energy: -138.443 flat angles C4'-P-C4' energy: -155.235 flat angles P-C4'-P energy: -93.459 tors. eta vs tors. theta energy: -205.687 Dist. restrs. and SS energy: 4.607 (S_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: 462 Temperature: 1.050000 Total energy: -2123.664654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.664654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.716913 (E_RNA) where: Base-Base interactions energy: -1447.041 where: short stacking energy: -623.386 Base-Backbone interact. energy: -0.206 local terms energy: -687.469641 where: bonds (distance) C4'-P energy: -122.881 bonds (distance) P-C4' energy: -125.274 flat angles C4'-P-C4' energy: -154.018 flat angles P-C4'-P energy: -91.312 tors. eta vs tors. theta energy: -193.984 Dist. restrs. and SS energy: 11.052 (S_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: 462 Temperature: 1.100000 Total energy: -2009.144226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.144226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.577798 (E_RNA) where: Base-Base interactions energy: -1321.805 where: short stacking energy: -566.369 Base-Backbone interact. energy: 1.112 local terms energy: -690.885245 where: bonds (distance) C4'-P energy: -133.378 bonds (distance) P-C4' energy: -123.782 flat angles C4'-P-C4' energy: -144.657 flat angles P-C4'-P energy: -110.598 tors. eta vs tors. theta energy: -178.471 Dist. restrs. and SS energy: 2.434 (S_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: 462 Temperature: 1.150000 Total energy: -1875.737840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.737840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.452507 (E_RNA) where: Base-Base interactions energy: -1269.160 where: short stacking energy: -509.196 Base-Backbone interact. energy: 0.445 local terms energy: -609.737366 where: bonds (distance) C4'-P energy: -111.265 bonds (distance) P-C4' energy: -113.472 flat angles C4'-P-C4' energy: -140.084 flat angles P-C4'-P energy: -92.009 tors. eta vs tors. theta energy: -152.907 Dist. restrs. and SS energy: 2.715 (S_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: 462 Temperature: 1.200000 Total energy: -1772.882003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.882003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.528690 (E_RNA) where: Base-Base interactions energy: -1200.936 where: short stacking energy: -524.132 Base-Backbone interact. energy: 3.150 local terms energy: -587.742949 where: bonds (distance) C4'-P energy: -105.697 bonds (distance) P-C4' energy: -120.887 flat angles C4'-P-C4' energy: -133.725 flat angles P-C4'-P energy: -76.548 tors. eta vs tors. theta energy: -150.886 Dist. restrs. and SS energy: 12.647 (S_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: 462 Temperature: 1.250000 Total energy: -1416.411983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.411983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.848557 (E_RNA) where: Base-Base interactions energy: -917.895 where: short stacking energy: -389.128 Base-Backbone interact. energy: 8.444 local terms energy: -513.397147 where: bonds (distance) C4'-P energy: -121.697 bonds (distance) P-C4' energy: -131.009 flat angles C4'-P-C4' energy: -118.222 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -78.227 Dist. restrs. and SS energy: 6.437 (S_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: 462 Temperature: 1.300000 Total energy: -1357.203851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.203851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.038269 (E_RNA) where: Base-Base interactions energy: -885.214 where: short stacking energy: -382.054 Base-Backbone interact. energy: -0.357 local terms energy: -478.467978 where: bonds (distance) C4'-P energy: -106.151 bonds (distance) P-C4' energy: -112.271 flat angles C4'-P-C4' energy: -126.963 flat angles P-C4'-P energy: -52.629 tors. eta vs tors. theta energy: -80.454 Dist. restrs. and SS energy: 6.834 (S_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: 462 Temperature: 1.350000 Total energy: -1202.239691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.239691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.843516 (E_RNA) where: Base-Base interactions energy: -756.822 where: short stacking energy: -316.185 Base-Backbone interact. energy: -0.464 local terms energy: -454.557638 where: bonds (distance) C4'-P energy: -106.722 bonds (distance) P-C4' energy: -109.495 flat angles C4'-P-C4' energy: -102.116 flat angles P-C4'-P energy: -70.457 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: 9.604 (S_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: 463 Temperature: 0.900000 Total energy: -2462.805496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.805496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.375590 (E_RNA) where: Base-Base interactions energy: -1701.856 where: short stacking energy: -710.114 Base-Backbone interact. energy: -7.148 local terms energy: -756.371239 where: bonds (distance) C4'-P energy: -141.778 bonds (distance) P-C4' energy: -134.044 flat angles C4'-P-C4' energy: -154.907 flat angles P-C4'-P energy: -97.850 tors. eta vs tors. theta energy: -227.793 Dist. restrs. and SS energy: 2.570 (S_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: 463 Temperature: 0.950000 Total energy: -2270.315418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.315418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.652354 (E_RNA) where: Base-Base interactions energy: -1548.644 where: short stacking energy: -667.623 Base-Backbone interact. energy: -4.599 local terms energy: -720.409519 where: bonds (distance) C4'-P energy: -141.618 bonds (distance) P-C4' energy: -119.586 flat angles C4'-P-C4' energy: -156.456 flat angles P-C4'-P energy: -102.873 tors. eta vs tors. theta energy: -199.877 Dist. restrs. and SS energy: 3.337 (S_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: 463 Temperature: 1.000000 Total energy: -2275.849687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.849687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.721860 (E_RNA) where: Base-Base interactions energy: -1572.477 where: short stacking energy: -663.171 Base-Backbone interact. energy: -3.242 local terms energy: -711.002894 where: bonds (distance) C4'-P energy: -127.996 bonds (distance) P-C4' energy: -123.935 flat angles C4'-P-C4' energy: -158.278 flat angles P-C4'-P energy: -92.289 tors. eta vs tors. theta energy: -208.504 Dist. restrs. and SS energy: 10.872 (S_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: 463 Temperature: 1.050000 Total energy: -2164.617511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.617511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.697601 (E_RNA) where: Base-Base interactions energy: -1453.387 where: short stacking energy: -645.978 Base-Backbone interact. energy: 3.559 local terms energy: -727.869077 where: bonds (distance) C4'-P energy: -104.338 bonds (distance) P-C4' energy: -152.052 flat angles C4'-P-C4' energy: -151.288 flat angles P-C4'-P energy: -114.552 tors. eta vs tors. theta energy: -205.639 Dist. restrs. and SS energy: 13.080 (S_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: 463 Temperature: 1.100000 Total energy: -1982.707379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.707379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.532736 (E_RNA) where: Base-Base interactions energy: -1354.513 where: short stacking energy: -596.548 Base-Backbone interact. energy: -1.772 local terms energy: -628.247091 where: bonds (distance) C4'-P energy: -123.531 bonds (distance) P-C4' energy: -107.972 flat angles C4'-P-C4' energy: -135.274 flat angles P-C4'-P energy: -84.107 tors. eta vs tors. theta energy: -177.362 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1885.920819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.920819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.263371 (E_RNA) where: Base-Base interactions energy: -1280.934 where: short stacking energy: -505.815 Base-Backbone interact. energy: 2.336 local terms energy: -611.664532 where: bonds (distance) C4'-P energy: -132.263 bonds (distance) P-C4' energy: -110.723 flat angles C4'-P-C4' energy: -132.351 flat angles P-C4'-P energy: -79.404 tors. eta vs tors. theta energy: -156.924 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1736.590931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.590931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.302677 (E_RNA) where: Base-Base interactions energy: -1159.591 where: short stacking energy: -507.068 Base-Backbone interact. energy: -4.342 local terms energy: -579.370010 where: bonds (distance) C4'-P energy: -114.849 bonds (distance) P-C4' energy: -118.937 flat angles C4'-P-C4' energy: -132.642 flat angles P-C4'-P energy: -80.550 tors. eta vs tors. theta energy: -132.392 Dist. restrs. and SS energy: 6.712 (S_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: 463 Temperature: 1.250000 Total energy: -1398.036152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.036152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.015211 (E_RNA) where: Base-Base interactions energy: -905.979 where: short stacking energy: -387.391 Base-Backbone interact. energy: 5.775 local terms energy: -505.810879 where: bonds (distance) C4'-P energy: -124.943 bonds (distance) P-C4' energy: -121.002 flat angles C4'-P-C4' energy: -116.575 flat angles P-C4'-P energy: -60.477 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: 7.979 (S_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: 463 Temperature: 1.300000 Total energy: -1382.994611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.994611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.237704 (E_RNA) where: Base-Base interactions energy: -900.311 where: short stacking energy: -385.809 Base-Backbone interact. energy: -2.820 local terms energy: -488.106893 where: bonds (distance) C4'-P energy: -101.374 bonds (distance) P-C4' energy: -104.702 flat angles C4'-P-C4' energy: -121.768 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -94.783 Dist. restrs. and SS energy: 8.243 (S_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: 463 Temperature: 1.350000 Total energy: -1170.205827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.205827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.696538 (E_RNA) where: Base-Base interactions energy: -733.042 where: short stacking energy: -300.611 Base-Backbone interact. energy: 2.946 local terms energy: -457.600206 where: bonds (distance) C4'-P energy: -100.487 bonds (distance) P-C4' energy: -127.955 flat angles C4'-P-C4' energy: -120.742 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 17.491 (S_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: 464 Temperature: 0.900000 Total energy: -2488.657908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.657908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.185290 (E_RNA) where: Base-Base interactions energy: -1701.369 where: short stacking energy: -720.754 Base-Backbone interact. energy: -9.240 local terms energy: -782.575637 where: bonds (distance) C4'-P energy: -144.972 bonds (distance) P-C4' energy: -137.920 flat angles C4'-P-C4' energy: -164.658 flat angles P-C4'-P energy: -109.236 tors. eta vs tors. theta energy: -225.790 Dist. restrs. and SS energy: 4.527 (S_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: 464 Temperature: 0.950000 Total energy: -2267.428184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.428184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.213180 (E_RNA) where: Base-Base interactions energy: -1562.017 where: short stacking energy: -675.139 Base-Backbone interact. energy: -2.873 local terms energy: -706.323908 where: bonds (distance) C4'-P energy: -117.698 bonds (distance) P-C4' energy: -125.644 flat angles C4'-P-C4' energy: -152.195 flat angles P-C4'-P energy: -103.135 tors. eta vs tors. theta energy: -207.652 Dist. restrs. and SS energy: 3.785 (S_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: 464 Temperature: 1.000000 Total energy: -2238.930980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.930980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.772497 (E_RNA) where: Base-Base interactions energy: -1561.604 where: short stacking energy: -641.199 Base-Backbone interact. energy: -2.591 local terms energy: -687.577543 where: bonds (distance) C4'-P energy: -108.274 bonds (distance) P-C4' energy: -142.373 flat angles C4'-P-C4' energy: -141.876 flat angles P-C4'-P energy: -92.499 tors. eta vs tors. theta energy: -202.556 Dist. restrs. and SS energy: 12.842 (S_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: 464 Temperature: 1.050000 Total energy: -2141.102804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.102804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.645027 (E_RNA) where: Base-Base interactions energy: -1459.139 where: short stacking energy: -635.221 Base-Backbone interact. energy: -3.954 local terms energy: -689.552613 where: bonds (distance) C4'-P energy: -122.528 bonds (distance) P-C4' energy: -122.770 flat angles C4'-P-C4' energy: -155.867 flat angles P-C4'-P energy: -87.534 tors. eta vs tors. theta energy: -200.854 Dist. restrs. and SS energy: 11.542 (S_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: 464 Temperature: 1.100000 Total energy: -2044.315966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.315966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.663639 (E_RNA) where: Base-Base interactions energy: -1342.322 where: short stacking energy: -584.254 Base-Backbone interact. energy: -4.287 local terms energy: -699.053731 where: bonds (distance) C4'-P energy: -147.211 bonds (distance) P-C4' energy: -130.006 flat angles C4'-P-C4' energy: -146.328 flat angles P-C4'-P energy: -95.632 tors. eta vs tors. theta energy: -179.877 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1853.529465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.529465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.933306 (E_RNA) where: Base-Base interactions energy: -1228.279 where: short stacking energy: -530.184 Base-Backbone interact. energy: -2.191 local terms energy: -625.463945 where: bonds (distance) C4'-P energy: -123.001 bonds (distance) P-C4' energy: -122.337 flat angles C4'-P-C4' energy: -139.542 flat angles P-C4'-P energy: -94.792 tors. eta vs tors. theta energy: -145.792 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1775.727648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.727648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.211655 (E_RNA) where: Base-Base interactions energy: -1171.960 where: short stacking energy: -473.934 Base-Backbone interact. energy: -0.656 local terms energy: -605.596137 where: bonds (distance) C4'-P energy: -116.018 bonds (distance) P-C4' energy: -132.385 flat angles C4'-P-C4' energy: -146.212 flat angles P-C4'-P energy: -80.543 tors. eta vs tors. theta energy: -130.438 Dist. restrs. and SS energy: 2.484 (S_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: -1406.281531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.281531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.581495 (E_RNA) where: Base-Base interactions energy: -918.735 where: short stacking energy: -411.042 Base-Backbone interact. energy: 4.745 local terms energy: -510.591118 where: bonds (distance) C4'-P energy: -123.670 bonds (distance) P-C4' energy: -121.055 flat angles C4'-P-C4' energy: -102.589 flat angles P-C4'-P energy: -68.533 tors. eta vs tors. theta energy: -94.744 Dist. restrs. and SS energy: 18.300 (S_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: 464 Temperature: 1.300000 Total energy: -1419.334424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.334424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.305908 (E_RNA) where: Base-Base interactions energy: -917.765 where: short stacking energy: -388.719 Base-Backbone interact. energy: -3.416 local terms energy: -506.124640 where: bonds (distance) C4'-P energy: -112.204 bonds (distance) P-C4' energy: -116.515 flat angles C4'-P-C4' energy: -112.148 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -98.057 Dist. restrs. and SS energy: 7.971 (S_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: 464 Temperature: 1.350000 Total energy: -1155.772222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.772222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.758734 (E_RNA) where: Base-Base interactions energy: -737.185 where: short stacking energy: -317.413 Base-Backbone interact. energy: 5.033 local terms energy: -434.606909 where: bonds (distance) C4'-P energy: -106.209 bonds (distance) P-C4' energy: -89.943 flat angles C4'-P-C4' energy: -128.476 flat angles P-C4'-P energy: -63.399 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 10.987 (S_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: 465 Temperature: 0.900000 Total energy: -2461.445574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.445574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.567155 (E_RNA) where: Base-Base interactions energy: -1666.601 where: short stacking energy: -716.746 Base-Backbone interact. energy: -3.805 local terms energy: -796.161419 where: bonds (distance) C4'-P energy: -130.291 bonds (distance) P-C4' energy: -143.858 flat angles C4'-P-C4' energy: -170.696 flat angles P-C4'-P energy: -115.995 tors. eta vs tors. theta energy: -235.322 Dist. restrs. and SS energy: 5.122 (S_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: 465 Temperature: 0.950000 Total energy: -2286.992502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.992502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.342255 (E_RNA) where: Base-Base interactions energy: -1549.461 where: short stacking energy: -668.803 Base-Backbone interact. energy: -2.895 local terms energy: -745.985976 where: bonds (distance) C4'-P energy: -148.088 bonds (distance) P-C4' energy: -139.572 flat angles C4'-P-C4' energy: -147.365 flat angles P-C4'-P energy: -104.289 tors. eta vs tors. theta energy: -206.671 Dist. restrs. and SS energy: 11.350 (S_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: 465 Temperature: 1.000000 Total energy: -2213.319162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.319162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.862667 (E_RNA) where: Base-Base interactions energy: -1525.850 where: short stacking energy: -649.761 Base-Backbone interact. energy: -4.183 local terms energy: -687.829299 where: bonds (distance) C4'-P energy: -121.434 bonds (distance) P-C4' energy: -119.789 flat angles C4'-P-C4' energy: -147.563 flat angles P-C4'-P energy: -95.134 tors. eta vs tors. theta energy: -203.909 Dist. restrs. and SS energy: 4.544 (S_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: 465 Temperature: 1.050000 Total energy: -2223.082022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.082022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.693021 (E_RNA) where: Base-Base interactions energy: -1523.324 where: short stacking energy: -647.796 Base-Backbone interact. energy: -4.491 local terms energy: -706.878540 where: bonds (distance) C4'-P energy: -114.260 bonds (distance) P-C4' energy: -128.077 flat angles C4'-P-C4' energy: -150.289 flat angles P-C4'-P energy: -112.453 tors. eta vs tors. theta energy: -201.799 Dist. restrs. and SS energy: 11.611 (S_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: -2022.972805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.972805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.417995 (E_RNA) where: Base-Base interactions energy: -1373.378 where: short stacking energy: -607.323 Base-Backbone interact. energy: 5.983 local terms energy: -657.022756 where: bonds (distance) C4'-P energy: -117.538 bonds (distance) P-C4' energy: -134.457 flat angles C4'-P-C4' energy: -134.524 flat angles P-C4'-P energy: -90.868 tors. eta vs tors. theta energy: -179.636 Dist. restrs. and SS energy: 1.445 (S_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: 465 Temperature: 1.150000 Total energy: -1855.528821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.528821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.448179 (E_RNA) where: Base-Base interactions energy: -1255.189 where: short stacking energy: -495.687 Base-Backbone interact. energy: -3.570 local terms energy: -599.689023 where: bonds (distance) C4'-P energy: -111.230 bonds (distance) P-C4' energy: -122.052 flat angles C4'-P-C4' energy: -142.654 flat angles P-C4'-P energy: -77.572 tors. eta vs tors. theta energy: -146.181 Dist. restrs. and SS energy: 2.919 (S_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: 465 Temperature: 1.200000 Total energy: -1763.543498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.543498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.150138 (E_RNA) where: Base-Base interactions energy: -1169.771 where: short stacking energy: -487.643 Base-Backbone interact. energy: -2.518 local terms energy: -596.861290 where: bonds (distance) C4'-P energy: -114.519 bonds (distance) P-C4' energy: -137.424 flat angles C4'-P-C4' energy: -127.777 flat angles P-C4'-P energy: -72.812 tors. eta vs tors. theta energy: -144.329 Dist. restrs. and SS energy: 5.607 (S_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: -1441.088668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.088668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.608886 (E_RNA) where: Base-Base interactions energy: -901.906 where: short stacking energy: -402.499 Base-Backbone interact. energy: 2.151 local terms energy: -560.854110 where: bonds (distance) C4'-P energy: -120.445 bonds (distance) P-C4' energy: -122.642 flat angles C4'-P-C4' energy: -127.624 flat angles P-C4'-P energy: -84.640 tors. eta vs tors. theta energy: -105.504 Dist. restrs. and SS energy: 19.520 (S_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: 465 Temperature: 1.300000 Total energy: -1391.352572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.352572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.087943 (E_RNA) where: Base-Base interactions energy: -892.903 where: short stacking energy: -387.327 Base-Backbone interact. energy: -0.875 local terms energy: -501.310592 where: bonds (distance) C4'-P energy: -110.445 bonds (distance) P-C4' energy: -119.448 flat angles C4'-P-C4' energy: -115.880 flat angles P-C4'-P energy: -71.519 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: 3.735 (S_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: 465 Temperature: 1.350000 Total energy: -1230.812066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.812066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.756918 (E_RNA) where: Base-Base interactions energy: -778.594 where: short stacking energy: -340.861 Base-Backbone interact. energy: 1.025 local terms energy: -463.187819 where: bonds (distance) C4'-P energy: -108.788 bonds (distance) P-C4' energy: -103.415 flat angles C4'-P-C4' energy: -100.743 flat angles P-C4'-P energy: -71.991 tors. eta vs tors. theta energy: -78.251 Dist. restrs. and SS energy: 9.945 (S_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: 466 Temperature: 0.900000 Total energy: -2484.475544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.475544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.518044 (E_RNA) where: Base-Base interactions energy: -1733.695 where: short stacking energy: -728.296 Base-Backbone interact. energy: -2.385 local terms energy: -751.438822 where: bonds (distance) C4'-P energy: -131.551 bonds (distance) P-C4' energy: -131.818 flat angles C4'-P-C4' energy: -162.098 flat angles P-C4'-P energy: -101.727 tors. eta vs tors. theta energy: -224.245 Dist. restrs. and SS energy: 3.042 (S_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: 466 Temperature: 0.950000 Total energy: -2290.591530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.591530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.145226 (E_RNA) where: Base-Base interactions energy: -1586.391 where: short stacking energy: -664.167 Base-Backbone interact. energy: 8.099 local terms energy: -722.853369 where: bonds (distance) C4'-P energy: -133.289 bonds (distance) P-C4' energy: -144.138 flat angles C4'-P-C4' energy: -146.968 flat angles P-C4'-P energy: -98.884 tors. eta vs tors. theta energy: -199.573 Dist. restrs. and SS energy: 10.554 (S_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: 466 Temperature: 1.000000 Total energy: -2199.869953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.869953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.582872 (E_RNA) where: Base-Base interactions energy: -1500.949 where: short stacking energy: -634.325 Base-Backbone interact. energy: -3.767 local terms energy: -705.867852 where: bonds (distance) C4'-P energy: -131.662 bonds (distance) P-C4' energy: -128.845 flat angles C4'-P-C4' energy: -147.312 flat angles P-C4'-P energy: -94.934 tors. eta vs tors. theta energy: -203.114 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2188.683076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.683076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.101487 (E_RNA) where: Base-Base interactions energy: -1501.946 where: short stacking energy: -650.821 Base-Backbone interact. energy: -1.842 local terms energy: -688.314155 where: bonds (distance) C4'-P energy: -113.843 bonds (distance) P-C4' energy: -115.763 flat angles C4'-P-C4' energy: -160.151 flat angles P-C4'-P energy: -88.873 tors. eta vs tors. theta energy: -209.684 Dist. restrs. and SS energy: 3.418 (S_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: -1997.513374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.513374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.470437 (E_RNA) where: Base-Base interactions energy: -1343.807 where: short stacking energy: -596.584 Base-Backbone interact. energy: -1.378 local terms energy: -654.286157 where: bonds (distance) C4'-P energy: -121.051 bonds (distance) P-C4' energy: -121.671 flat angles C4'-P-C4' energy: -135.316 flat angles P-C4'-P energy: -98.961 tors. eta vs tors. theta energy: -177.287 Dist. restrs. and SS energy: 1.957 (S_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: 466 Temperature: 1.150000 Total energy: -1849.683083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.683083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.300740 (E_RNA) where: Base-Base interactions energy: -1242.347 where: short stacking energy: -516.509 Base-Backbone interact. energy: -2.817 local terms energy: -606.136166 where: bonds (distance) C4'-P energy: -122.823 bonds (distance) P-C4' energy: -118.357 flat angles C4'-P-C4' energy: -126.827 flat angles P-C4'-P energy: -87.718 tors. eta vs tors. theta energy: -150.411 Dist. restrs. and SS energy: 1.618 (S_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: 466 Temperature: 1.200000 Total energy: -1798.769594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.769594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.615052 (E_RNA) where: Base-Base interactions energy: -1238.155 where: short stacking energy: -485.592 Base-Backbone interact. energy: 3.839 local terms energy: -569.299062 where: bonds (distance) C4'-P energy: -121.062 bonds (distance) P-C4' energy: -104.360 flat angles C4'-P-C4' energy: -132.046 flat angles P-C4'-P energy: -83.300 tors. eta vs tors. theta energy: -128.531 Dist. restrs. and SS energy: 4.845 (S_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: -1479.782324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.782324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.572230 (E_RNA) where: Base-Base interactions energy: -952.301 where: short stacking energy: -424.140 Base-Backbone interact. energy: -1.253 local terms energy: -535.018936 where: bonds (distance) C4'-P energy: -119.594 bonds (distance) P-C4' energy: -123.077 flat angles C4'-P-C4' energy: -119.576 flat angles P-C4'-P energy: -79.427 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1349.421303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.421303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.135473 (E_RNA) where: Base-Base interactions energy: -897.789 where: short stacking energy: -384.371 Base-Backbone interact. energy: 11.208 local terms energy: -478.554564 where: bonds (distance) C4'-P energy: -105.837 bonds (distance) P-C4' energy: -112.468 flat angles C4'-P-C4' energy: -116.887 flat angles P-C4'-P energy: -65.490 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: 15.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1326.240347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.240347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.796851 (E_RNA) where: Base-Base interactions energy: -869.592 where: short stacking energy: -372.538 Base-Backbone interact. energy: -1.109 local terms energy: -465.096189 where: bonds (distance) C4'-P energy: -94.550 bonds (distance) P-C4' energy: -122.938 flat angles C4'-P-C4' energy: -105.061 flat angles P-C4'-P energy: -54.748 tors. eta vs tors. theta energy: -87.800 Dist. restrs. and SS energy: 9.557 (S_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: 467 Temperature: 0.900000 Total energy: -2476.702540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.702540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.920226 (E_RNA) where: Base-Base interactions energy: -1689.605 where: short stacking energy: -692.926 Base-Backbone interact. energy: -8.430 local terms energy: -782.885916 where: bonds (distance) C4'-P energy: -147.587 bonds (distance) P-C4' energy: -140.448 flat angles C4'-P-C4' energy: -161.883 flat angles P-C4'-P energy: -104.277 tors. eta vs tors. theta energy: -228.691 Dist. restrs. and SS energy: 4.218 (S_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: 467 Temperature: 0.950000 Total energy: -2256.824441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.824441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.874222 (E_RNA) where: Base-Base interactions energy: -1541.778 where: short stacking energy: -650.010 Base-Backbone interact. energy: -1.358 local terms energy: -721.738521 where: bonds (distance) C4'-P energy: -125.663 bonds (distance) P-C4' energy: -140.854 flat angles C4'-P-C4' energy: -144.558 flat angles P-C4'-P energy: -109.172 tors. eta vs tors. theta energy: -201.492 Dist. restrs. and SS energy: 8.050 (S_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: 467 Temperature: 1.000000 Total energy: -2226.846300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.846300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.929137 (E_RNA) where: Base-Base interactions energy: -1520.958 where: short stacking energy: -635.350 Base-Backbone interact. energy: -2.452 local terms energy: -714.519534 where: bonds (distance) C4'-P energy: -122.271 bonds (distance) P-C4' energy: -140.286 flat angles C4'-P-C4' energy: -146.466 flat angles P-C4'-P energy: -98.485 tors. eta vs tors. theta energy: -207.011 Dist. restrs. and SS energy: 11.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2170.720262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.720262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.325839 (E_RNA) where: Base-Base interactions energy: -1512.694 where: short stacking energy: -653.670 Base-Backbone interact. energy: -0.034 local terms energy: -662.598174 where: bonds (distance) C4'-P energy: -122.709 bonds (distance) P-C4' energy: -106.292 flat angles C4'-P-C4' energy: -144.612 flat angles P-C4'-P energy: -92.285 tors. eta vs tors. theta energy: -196.700 Dist. restrs. and SS energy: 4.606 (S_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: -1970.205258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.205258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.470654 (E_RNA) where: Base-Base interactions energy: -1330.092 where: short stacking energy: -557.380 Base-Backbone interact. energy: -1.496 local terms energy: -640.883365 where: bonds (distance) C4'-P energy: -110.003 bonds (distance) P-C4' energy: -131.964 flat angles C4'-P-C4' energy: -138.459 flat angles P-C4'-P energy: -93.985 tors. eta vs tors. theta energy: -166.473 Dist. restrs. and SS energy: 2.265 (S_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: 467 Temperature: 1.150000 Total energy: -1851.020339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.020339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.360234 (E_RNA) where: Base-Base interactions energy: -1256.215 where: short stacking energy: -521.307 Base-Backbone interact. energy: -3.333 local terms energy: -592.812755 where: bonds (distance) C4'-P energy: -116.275 bonds (distance) P-C4' energy: -109.721 flat angles C4'-P-C4' energy: -143.786 flat angles P-C4'-P energy: -79.140 tors. eta vs tors. theta energy: -143.891 Dist. restrs. and SS energy: 1.340 (S_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: 467 Temperature: 1.200000 Total energy: -1745.533110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.533110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.892098 (E_RNA) where: Base-Base interactions energy: -1190.078 where: short stacking energy: -497.846 Base-Backbone interact. energy: -1.077 local terms energy: -564.736518 where: bonds (distance) C4'-P energy: -97.341 bonds (distance) P-C4' energy: -122.887 flat angles C4'-P-C4' energy: -129.541 flat angles P-C4'-P energy: -74.372 tors. eta vs tors. theta energy: -140.596 Dist. restrs. and SS energy: 10.359 (S_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: 467 Temperature: 1.250000 Total energy: -1410.964416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.964416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.001805 (E_RNA) where: Base-Base interactions energy: -906.841 where: short stacking energy: -388.190 Base-Backbone interact. energy: -3.081 local terms energy: -515.080232 where: bonds (distance) C4'-P energy: -115.678 bonds (distance) P-C4' energy: -127.394 flat angles C4'-P-C4' energy: -126.509 flat angles P-C4'-P energy: -61.287 tors. eta vs tors. theta energy: -84.213 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1284.607825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.607825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.925845 (E_RNA) where: Base-Base interactions energy: -793.256 where: short stacking energy: -307.926 Base-Backbone interact. energy: -2.069 local terms energy: -500.600935 where: bonds (distance) C4'-P energy: -114.002 bonds (distance) P-C4' energy: -131.259 flat angles C4'-P-C4' energy: -107.164 flat angles P-C4'-P energy: -70.270 tors. eta vs tors. theta energy: -77.906 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1398.811610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.811610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.129075 (E_RNA) where: Base-Base interactions energy: -912.717 where: short stacking energy: -403.520 Base-Backbone interact. energy: -1.113 local terms energy: -489.299723 where: bonds (distance) C4'-P energy: -77.307 bonds (distance) P-C4' energy: -132.911 flat angles C4'-P-C4' energy: -123.462 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -102.634 Dist. restrs. and SS energy: 4.317 (S_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: 468 Temperature: 0.900000 Total energy: -2497.020577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.020577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.654642 (E_RNA) where: Base-Base interactions energy: -1727.065 where: short stacking energy: -725.759 Base-Backbone interact. energy: -7.628 local terms energy: -764.961771 where: bonds (distance) C4'-P energy: -141.737 bonds (distance) P-C4' energy: -140.161 flat angles C4'-P-C4' energy: -164.092 flat angles P-C4'-P energy: -96.877 tors. eta vs tors. theta energy: -222.094 Dist. restrs. and SS energy: 2.634 (S_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: 468 Temperature: 0.950000 Total energy: -2295.362168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.362168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.072587 (E_RNA) where: Base-Base interactions energy: -1561.058 where: short stacking energy: -649.369 Base-Backbone interact. energy: 0.039 local terms energy: -743.053666 where: bonds (distance) C4'-P energy: -150.462 bonds (distance) P-C4' energy: -129.802 flat angles C4'-P-C4' energy: -156.249 flat angles P-C4'-P energy: -106.785 tors. eta vs tors. theta energy: -199.756 Dist. restrs. and SS energy: 8.710 (S_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: 468 Temperature: 1.000000 Total energy: -2234.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.805177 (E_RNA) where: Base-Base interactions energy: -1521.159 where: short stacking energy: -660.101 Base-Backbone interact. energy: -1.477 local terms energy: -724.170002 where: bonds (distance) C4'-P energy: -137.931 bonds (distance) P-C4' energy: -132.226 flat angles C4'-P-C4' energy: -150.320 flat angles P-C4'-P energy: -102.754 tors. eta vs tors. theta energy: -200.939 Dist. restrs. and SS energy: 12.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2148.930801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.930801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.393864 (E_RNA) where: Base-Base interactions energy: -1460.186 where: short stacking energy: -623.686 Base-Backbone interact. energy: 1.387 local terms energy: -695.594662 where: bonds (distance) C4'-P energy: -124.116 bonds (distance) P-C4' energy: -125.626 flat angles C4'-P-C4' energy: -149.983 flat angles P-C4'-P energy: -94.442 tors. eta vs tors. theta energy: -201.427 Dist. restrs. and SS energy: 5.463 (S_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: -2007.253037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.253037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.451272 (E_RNA) where: Base-Base interactions energy: -1343.514 where: short stacking energy: -554.514 Base-Backbone interact. energy: -4.243 local terms energy: -661.694493 where: bonds (distance) C4'-P energy: -129.935 bonds (distance) P-C4' energy: -143.196 flat angles C4'-P-C4' energy: -137.298 flat angles P-C4'-P energy: -79.505 tors. eta vs tors. theta energy: -171.760 Dist. restrs. and SS energy: 2.198 (S_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: 468 Temperature: 1.150000 Total energy: -1823.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.884689 (E_RNA) where: Base-Base interactions energy: -1213.049 where: short stacking energy: -514.171 Base-Backbone interact. energy: 0.358 local terms energy: -615.192909 where: bonds (distance) C4'-P energy: -112.037 bonds (distance) P-C4' energy: -117.836 flat angles C4'-P-C4' energy: -128.029 flat angles P-C4'-P energy: -103.011 tors. eta vs tors. theta energy: -154.280 Dist. restrs. and SS energy: 4.505 (S_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: 468 Temperature: 1.200000 Total energy: -1757.606497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.606497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.297229 (E_RNA) where: Base-Base interactions energy: -1171.675 where: short stacking energy: -484.403 Base-Backbone interact. energy: -1.554 local terms energy: -596.068235 where: bonds (distance) C4'-P energy: -116.690 bonds (distance) P-C4' energy: -129.425 flat angles C4'-P-C4' energy: -129.345 flat angles P-C4'-P energy: -87.292 tors. eta vs tors. theta energy: -133.316 Dist. restrs. and SS energy: 11.691 (S_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: 468 Temperature: 1.250000 Total energy: -1443.024442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.024442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.459187 (E_RNA) where: Base-Base interactions energy: -961.038 where: short stacking energy: -363.124 Base-Backbone interact. energy: 3.472 local terms energy: -492.892748 where: bonds (distance) C4'-P energy: -94.312 bonds (distance) P-C4' energy: -126.406 flat angles C4'-P-C4' energy: -124.567 flat angles P-C4'-P energy: -67.036 tors. eta vs tors. theta energy: -80.573 Dist. restrs. and SS energy: 7.435 (S_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: 468 Temperature: 1.300000 Total energy: -1346.970917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.970917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.220881 (E_RNA) where: Base-Base interactions energy: -859.028 where: short stacking energy: -385.559 Base-Backbone interact. energy: 2.329 local terms energy: -497.521858 where: bonds (distance) C4'-P energy: -101.421 bonds (distance) P-C4' energy: -139.340 flat angles C4'-P-C4' energy: -125.683 flat angles P-C4'-P energy: -58.499 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 7.250 (S_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: 468 Temperature: 1.350000 Total energy: -1243.679687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.679687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.097749 (E_RNA) where: Base-Base interactions energy: -819.085 where: short stacking energy: -327.149 Base-Backbone interact. energy: -3.830 local terms energy: -432.183525 where: bonds (distance) C4'-P energy: -90.399 bonds (distance) P-C4' energy: -104.556 flat angles C4'-P-C4' energy: -97.938 flat angles P-C4'-P energy: -70.872 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: 11.418 (S_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: 469 Temperature: 0.900000 Total energy: -2474.011831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.011831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.887547 (E_RNA) where: Base-Base interactions energy: -1695.469 where: short stacking energy: -710.862 Base-Backbone interact. energy: -3.430 local terms energy: -778.988074 where: bonds (distance) C4'-P energy: -158.623 bonds (distance) P-C4' energy: -142.028 flat angles C4'-P-C4' energy: -153.503 flat angles P-C4'-P energy: -99.913 tors. eta vs tors. theta energy: -224.921 Dist. restrs. and SS energy: 3.876 (S_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: 469 Temperature: 0.950000 Total energy: -2325.673236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.673236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.664598 (E_RNA) where: Base-Base interactions energy: -1600.885 where: short stacking energy: -684.511 Base-Backbone interact. energy: -2.271 local terms energy: -732.508892 where: bonds (distance) C4'-P energy: -140.453 bonds (distance) P-C4' energy: -127.871 flat angles C4'-P-C4' energy: -156.900 flat angles P-C4'-P energy: -108.595 tors. eta vs tors. theta energy: -198.690 Dist. restrs. and SS energy: 9.991 (S_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: 469 Temperature: 1.000000 Total energy: -2236.850578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.850578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.301477 (E_RNA) where: Base-Base interactions energy: -1533.506 where: short stacking energy: -666.942 Base-Backbone interact. energy: 2.685 local terms energy: -717.480208 where: bonds (distance) C4'-P energy: -134.367 bonds (distance) P-C4' energy: -126.563 flat angles C4'-P-C4' energy: -143.904 flat angles P-C4'-P energy: -104.331 tors. eta vs tors. theta energy: -208.316 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2157.564985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.564985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.836420 (E_RNA) where: Base-Base interactions energy: -1464.703 where: short stacking energy: -620.475 Base-Backbone interact. energy: -0.026 local terms energy: -698.106788 where: bonds (distance) C4'-P energy: -133.307 bonds (distance) P-C4' energy: -127.824 flat angles C4'-P-C4' energy: -156.869 flat angles P-C4'-P energy: -83.268 tors. eta vs tors. theta energy: -196.838 Dist. restrs. and SS energy: 5.271 (S_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: -2010.414044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.414044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.863703 (E_RNA) where: Base-Base interactions energy: -1359.353 where: short stacking energy: -567.476 Base-Backbone interact. energy: -2.537 local terms energy: -650.973127 where: bonds (distance) C4'-P energy: -125.050 bonds (distance) P-C4' energy: -137.347 flat angles C4'-P-C4' energy: -136.884 flat angles P-C4'-P energy: -78.388 tors. eta vs tors. theta energy: -173.304 Dist. restrs. and SS energy: 2.450 (S_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: 469 Temperature: 1.150000 Total energy: -1821.713276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.713276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.442162 (E_RNA) where: Base-Base interactions energy: -1211.010 where: short stacking energy: -530.248 Base-Backbone interact. energy: -1.530 local terms energy: -615.902891 where: bonds (distance) C4'-P energy: -107.425 bonds (distance) P-C4' energy: -129.743 flat angles C4'-P-C4' energy: -143.765 flat angles P-C4'-P energy: -79.919 tors. eta vs tors. theta energy: -155.051 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1742.216804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.216804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.967582 (E_RNA) where: Base-Base interactions energy: -1187.688 where: short stacking energy: -456.845 Base-Backbone interact. energy: -0.521 local terms energy: -556.758086 where: bonds (distance) C4'-P energy: -106.683 bonds (distance) P-C4' energy: -115.195 flat angles C4'-P-C4' energy: -125.883 flat angles P-C4'-P energy: -90.936 tors. eta vs tors. theta energy: -118.062 Dist. restrs. and SS energy: 2.751 (S_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: 469 Temperature: 1.250000 Total energy: -1444.860835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.860835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.100964 (E_RNA) where: Base-Base interactions energy: -944.153 where: short stacking energy: -387.691 Base-Backbone interact. energy: -3.939 local terms energy: -506.008517 where: bonds (distance) C4'-P energy: -92.400 bonds (distance) P-C4' energy: -129.273 flat angles C4'-P-C4' energy: -118.992 flat angles P-C4'-P energy: -84.479 tors. eta vs tors. theta energy: -80.864 Dist. restrs. and SS energy: 9.240 (S_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: 469 Temperature: 1.300000 Total energy: -1423.038159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.038159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.265737 (E_RNA) where: Base-Base interactions energy: -922.345 where: short stacking energy: -391.964 Base-Backbone interact. energy: -3.964 local terms energy: -502.956971 where: bonds (distance) C4'-P energy: -101.813 bonds (distance) P-C4' energy: -104.128 flat angles C4'-P-C4' energy: -118.819 flat angles P-C4'-P energy: -90.972 tors. eta vs tors. theta energy: -87.224 Dist. restrs. and SS energy: 6.228 (S_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: 469 Temperature: 1.350000 Total energy: -1223.288270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.288270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.005850 (E_RNA) where: Base-Base interactions energy: -758.822 where: short stacking energy: -310.976 Base-Backbone interact. energy: -5.008 local terms energy: -477.175990 where: bonds (distance) C4'-P energy: -98.623 bonds (distance) P-C4' energy: -110.968 flat angles C4'-P-C4' energy: -117.260 flat angles P-C4'-P energy: -76.177 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 17.718 (S_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: 470 Temperature: 0.900000 Total energy: -2461.700635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.700635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.689997 (E_RNA) where: Base-Base interactions energy: -1683.841 where: short stacking energy: -701.880 Base-Backbone interact. energy: -4.968 local terms energy: -776.881647 where: bonds (distance) C4'-P energy: -146.537 bonds (distance) P-C4' energy: -135.997 flat angles C4'-P-C4' energy: -166.232 flat angles P-C4'-P energy: -100.954 tors. eta vs tors. theta energy: -227.162 Dist. restrs. and SS energy: 3.989 (S_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: 470 Temperature: 0.950000 Total energy: -2281.685649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.685649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.207726 (E_RNA) where: Base-Base interactions energy: -1573.957 where: short stacking energy: -648.458 Base-Backbone interact. energy: -5.472 local terms energy: -710.778513 where: bonds (distance) C4'-P energy: -137.267 bonds (distance) P-C4' energy: -129.886 flat angles C4'-P-C4' energy: -152.605 flat angles P-C4'-P energy: -96.819 tors. eta vs tors. theta energy: -194.201 Dist. restrs. and SS energy: 8.522 (S_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: 470 Temperature: 1.000000 Total energy: -2243.797355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.797355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.147578 (E_RNA) where: Base-Base interactions energy: -1550.354 where: short stacking energy: -669.426 Base-Backbone interact. energy: 3.311 local terms energy: -709.104016 where: bonds (distance) C4'-P energy: -139.722 bonds (distance) P-C4' energy: -134.231 flat angles C4'-P-C4' energy: -159.957 flat angles P-C4'-P energy: -85.943 tors. eta vs tors. theta energy: -189.251 Dist. restrs. and SS energy: 12.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2145.386502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.386502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.189794 (E_RNA) where: Base-Base interactions energy: -1466.199 where: short stacking energy: -598.705 Base-Backbone interact. energy: -4.233 local terms energy: -679.757833 where: bonds (distance) C4'-P energy: -124.968 bonds (distance) P-C4' energy: -137.229 flat angles C4'-P-C4' energy: -155.637 flat angles P-C4'-P energy: -90.978 tors. eta vs tors. theta energy: -170.946 Dist. restrs. and SS energy: 4.803 (S_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: -2027.039594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.039594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.665983 (E_RNA) where: Base-Base interactions energy: -1395.734 where: short stacking energy: -567.756 Base-Backbone interact. energy: 0.729 local terms energy: -633.660900 where: bonds (distance) C4'-P energy: -112.589 bonds (distance) P-C4' energy: -120.196 flat angles C4'-P-C4' energy: -131.538 flat angles P-C4'-P energy: -89.558 tors. eta vs tors. theta energy: -179.779 Dist. restrs. and SS energy: 1.626 (S_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: 470 Temperature: 1.150000 Total energy: -1813.904220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.904220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.152357 (E_RNA) where: Base-Base interactions energy: -1229.849 where: short stacking energy: -507.017 Base-Backbone interact. energy: 1.491 local terms energy: -590.793978 where: bonds (distance) C4'-P energy: -113.905 bonds (distance) P-C4' energy: -103.893 flat angles C4'-P-C4' energy: -145.176 flat angles P-C4'-P energy: -77.735 tors. eta vs tors. theta energy: -150.086 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1633.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.416340 (E_RNA) where: Base-Base interactions energy: -1056.102 where: short stacking energy: -429.129 Base-Backbone interact. energy: 0.958 local terms energy: -579.272133 where: bonds (distance) C4'-P energy: -131.794 bonds (distance) P-C4' energy: -128.306 flat angles C4'-P-C4' energy: -130.703 flat angles P-C4'-P energy: -82.077 tors. eta vs tors. theta energy: -106.391 Dist. restrs. and SS energy: 1.094 (S_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: 470 Temperature: 1.250000 Total energy: -1455.812070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.812070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.099249 (E_RNA) where: Base-Base interactions energy: -979.569 where: short stacking energy: -390.197 Base-Backbone interact. energy: 2.456 local terms energy: -483.986519 where: bonds (distance) C4'-P energy: -104.743 bonds (distance) P-C4' energy: -107.936 flat angles C4'-P-C4' energy: -96.989 flat angles P-C4'-P energy: -81.974 tors. eta vs tors. theta energy: -92.345 Dist. restrs. and SS energy: 5.287 (S_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: 470 Temperature: 1.300000 Total energy: -1410.579451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.579451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.310587 (E_RNA) where: Base-Base interactions energy: -941.624 where: short stacking energy: -406.988 Base-Backbone interact. energy: 4.905 local terms energy: -488.591933 where: bonds (distance) C4'-P energy: -92.910 bonds (distance) P-C4' energy: -118.025 flat angles C4'-P-C4' energy: -124.167 flat angles P-C4'-P energy: -64.679 tors. eta vs tors. theta energy: -88.812 Dist. restrs. and SS energy: 14.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1232.956131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.956131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.958300 (E_RNA) where: Base-Base interactions energy: -824.480 where: short stacking energy: -320.862 Base-Backbone interact. energy: 0.166 local terms energy: -417.644669 where: bonds (distance) C4'-P energy: -92.165 bonds (distance) P-C4' energy: -116.579 flat angles C4'-P-C4' energy: -90.029 flat angles P-C4'-P energy: -62.488 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 9.002 (S_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: 471 Temperature: 0.900000 Total energy: -2456.667730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.667730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.160332 (E_RNA) where: Base-Base interactions energy: -1685.998 where: short stacking energy: -670.548 Base-Backbone interact. energy: -3.415 local terms energy: -770.747385 where: bonds (distance) C4'-P energy: -135.239 bonds (distance) P-C4' energy: -142.161 flat angles C4'-P-C4' energy: -151.895 flat angles P-C4'-P energy: -117.603 tors. eta vs tors. theta energy: -223.849 Dist. restrs. and SS energy: 3.493 (S_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: 471 Temperature: 0.950000 Total energy: -2307.242702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.173298 (E_RNA) where: Base-Base interactions energy: -1575.386 where: short stacking energy: -680.540 Base-Backbone interact. energy: -2.701 local terms energy: -738.086808 where: bonds (distance) C4'-P energy: -141.066 bonds (distance) P-C4' energy: -127.251 flat angles C4'-P-C4' energy: -152.768 flat angles P-C4'-P energy: -110.359 tors. eta vs tors. theta energy: -206.643 Dist. restrs. and SS energy: 8.931 (S_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: 471 Temperature: 1.000000 Total energy: -2222.728093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.728093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.670400 (E_RNA) where: Base-Base interactions energy: -1532.606 where: short stacking energy: -654.192 Base-Backbone interact. energy: -2.930 local terms energy: -700.134375 where: bonds (distance) C4'-P energy: -127.568 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -155.049 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -200.722 Dist. restrs. and SS energy: 12.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2111.292041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.292041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.960447 (E_RNA) where: Base-Base interactions energy: -1415.796 where: short stacking energy: -581.865 Base-Backbone interact. energy: -5.963 local terms energy: -695.201229 where: bonds (distance) C4'-P energy: -131.614 bonds (distance) P-C4' energy: -136.464 flat angles C4'-P-C4' energy: -147.183 flat angles P-C4'-P energy: -100.181 tors. eta vs tors. theta energy: -179.759 Dist. restrs. and SS energy: 5.668 (S_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: -1979.983119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.983119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.023650 (E_RNA) where: Base-Base interactions energy: -1335.238 where: short stacking energy: -574.962 Base-Backbone interact. energy: -3.866 local terms energy: -642.919704 where: bonds (distance) C4'-P energy: -99.930 bonds (distance) P-C4' energy: -120.765 flat angles C4'-P-C4' energy: -142.503 flat angles P-C4'-P energy: -95.077 tors. eta vs tors. theta energy: -184.645 Dist. restrs. and SS energy: 2.041 (S_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: 471 Temperature: 1.150000 Total energy: -1870.601419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.601419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.443984 (E_RNA) where: Base-Base interactions energy: -1262.712 where: short stacking energy: -534.152 Base-Backbone interact. energy: -1.513 local terms energy: -611.218388 where: bonds (distance) C4'-P energy: -118.856 bonds (distance) P-C4' energy: -121.296 flat angles C4'-P-C4' energy: -132.826 flat angles P-C4'-P energy: -86.625 tors. eta vs tors. theta energy: -151.615 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1640.372650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.372650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.447791 (E_RNA) where: Base-Base interactions energy: -1083.421 where: short stacking energy: -450.343 Base-Backbone interact. energy: -2.776 local terms energy: -557.250241 where: bonds (distance) C4'-P energy: -118.879 bonds (distance) P-C4' energy: -113.790 flat angles C4'-P-C4' energy: -121.186 flat angles P-C4'-P energy: -86.839 tors. eta vs tors. theta energy: -116.555 Dist. restrs. and SS energy: 3.075 (S_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: 471 Temperature: 1.250000 Total energy: -1507.244779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.244779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.698160 (E_RNA) where: Base-Base interactions energy: -990.433 where: short stacking energy: -399.850 Base-Backbone interact. energy: -3.065 local terms energy: -522.200182 where: bonds (distance) C4'-P energy: -101.973 bonds (distance) P-C4' energy: -122.397 flat angles C4'-P-C4' energy: -116.993 flat angles P-C4'-P energy: -69.043 tors. eta vs tors. theta energy: -111.795 Dist. restrs. and SS energy: 8.453 (S_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: 471 Temperature: 1.300000 Total energy: -1327.554901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.554901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.203949 (E_RNA) where: Base-Base interactions energy: -837.734 where: short stacking energy: -361.922 Base-Backbone interact. energy: -3.751 local terms energy: -499.719287 where: bonds (distance) C4'-P energy: -118.770 bonds (distance) P-C4' energy: -116.495 flat angles C4'-P-C4' energy: -102.025 flat angles P-C4'-P energy: -85.384 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 13.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1311.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.278867 (E_RNA) where: Base-Base interactions energy: -864.755 where: short stacking energy: -331.381 Base-Backbone interact. energy: -1.457 local terms energy: -450.066905 where: bonds (distance) C4'-P energy: -104.418 bonds (distance) P-C4' energy: -85.622 flat angles C4'-P-C4' energy: -110.707 flat angles P-C4'-P energy: -78.235 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 4.761 (S_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: 472 Temperature: 0.900000 Total energy: -2461.801419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.801419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.501044 (E_RNA) where: Base-Base interactions energy: -1709.923 where: short stacking energy: -713.871 Base-Backbone interact. energy: -8.676 local terms energy: -745.902774 where: bonds (distance) C4'-P energy: -130.744 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -167.145 flat angles P-C4'-P energy: -109.279 tors. eta vs tors. theta energy: -214.467 Dist. restrs. and SS energy: 2.700 (S_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: 472 Temperature: 0.950000 Total energy: -2344.984279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.984279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.538410 (E_RNA) where: Base-Base interactions energy: -1601.028 where: short stacking energy: -682.408 Base-Backbone interact. energy: -3.362 local terms energy: -749.147970 where: bonds (distance) C4'-P energy: -132.364 bonds (distance) P-C4' energy: -142.604 flat angles C4'-P-C4' energy: -158.840 flat angles P-C4'-P energy: -108.336 tors. eta vs tors. theta energy: -207.003 Dist. restrs. and SS energy: 8.554 (S_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: 472 Temperature: 1.000000 Total energy: -2214.657399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.657399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.141148 (E_RNA) where: Base-Base interactions energy: -1542.378 where: short stacking energy: -662.886 Base-Backbone interact. energy: -3.765 local terms energy: -680.998250 where: bonds (distance) C4'-P energy: -128.703 bonds (distance) P-C4' energy: -131.208 flat angles C4'-P-C4' energy: -146.926 flat angles P-C4'-P energy: -76.348 tors. eta vs tors. theta energy: -197.813 Dist. restrs. and SS energy: 12.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2137.093229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.093229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.675398 (E_RNA) where: Base-Base interactions energy: -1473.034 where: short stacking energy: -603.188 Base-Backbone interact. energy: -1.366 local terms energy: -668.275131 where: bonds (distance) C4'-P energy: -124.286 bonds (distance) P-C4' energy: -137.253 flat angles C4'-P-C4' energy: -139.218 flat angles P-C4'-P energy: -85.803 tors. eta vs tors. theta energy: -181.716 Dist. restrs. and SS energy: 5.582 (S_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: 472 Temperature: 1.100000 Total energy: -1948.854653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.854653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.372730 (E_RNA) where: Base-Base interactions energy: -1310.049 where: short stacking energy: -560.866 Base-Backbone interact. energy: 2.009 local terms energy: -649.332349 where: bonds (distance) C4'-P energy: -134.847 bonds (distance) P-C4' energy: -118.914 flat angles C4'-P-C4' energy: -143.869 flat angles P-C4'-P energy: -87.224 tors. eta vs tors. theta energy: -164.478 Dist. restrs. and SS energy: 8.518 (S_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: 472 Temperature: 1.150000 Total energy: -1956.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.363845 (E_RNA) where: Base-Base interactions energy: -1316.849 where: short stacking energy: -559.012 Base-Backbone interact. energy: -1.249 local terms energy: -641.265772 where: bonds (distance) C4'-P energy: -113.713 bonds (distance) P-C4' energy: -113.710 flat angles C4'-P-C4' energy: -145.584 flat angles P-C4'-P energy: -99.888 tors. eta vs tors. theta energy: -168.370 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1687.137602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.137602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.651549 (E_RNA) where: Base-Base interactions energy: -1128.960 where: short stacking energy: -472.407 Base-Backbone interact. energy: -0.061 local terms energy: -559.630043 where: bonds (distance) C4'-P energy: -121.694 bonds (distance) P-C4' energy: -121.017 flat angles C4'-P-C4' energy: -128.384 flat angles P-C4'-P energy: -74.567 tors. eta vs tors. theta energy: -113.968 Dist. restrs. and SS energy: 1.514 (S_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: 472 Temperature: 1.250000 Total energy: -1428.424690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.424690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.138932 (E_RNA) where: Base-Base interactions energy: -905.093 where: short stacking energy: -383.177 Base-Backbone interact. energy: 1.851 local terms energy: -533.896374 where: bonds (distance) C4'-P energy: -127.669 bonds (distance) P-C4' energy: -111.708 flat angles C4'-P-C4' energy: -136.509 flat angles P-C4'-P energy: -76.137 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: 8.714 (S_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: 472 Temperature: 1.300000 Total energy: -1369.287484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.287484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.042764 (E_RNA) where: Base-Base interactions energy: -875.226 where: short stacking energy: -351.598 Base-Backbone interact. energy: -4.066 local terms energy: -496.750824 where: bonds (distance) C4'-P energy: -97.331 bonds (distance) P-C4' energy: -121.108 flat angles C4'-P-C4' energy: -123.487 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1304.785952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.785952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.878140 (E_RNA) where: Base-Base interactions energy: -877.413 where: short stacking energy: -381.506 Base-Backbone interact. energy: -0.049 local terms energy: -444.416181 where: bonds (distance) C4'-P energy: -87.427 bonds (distance) P-C4' energy: -105.289 flat angles C4'-P-C4' energy: -109.715 flat angles P-C4'-P energy: -69.183 tors. eta vs tors. theta energy: -72.802 Dist. restrs. and SS energy: 17.092 (S_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: 473 Temperature: 0.900000 Total energy: -2488.905564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.905564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.915215 (E_RNA) where: Base-Base interactions energy: -1724.289 where: short stacking energy: -720.675 Base-Backbone interact. energy: -5.325 local terms energy: -762.301375 where: bonds (distance) C4'-P energy: -136.766 bonds (distance) P-C4' energy: -120.231 flat angles C4'-P-C4' energy: -162.430 flat angles P-C4'-P energy: -112.370 tors. eta vs tors. theta energy: -230.505 Dist. restrs. and SS energy: 3.010 (S_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: 473 Temperature: 0.950000 Total energy: -2329.190279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.190279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.340290 (E_RNA) where: Base-Base interactions energy: -1601.666 where: short stacking energy: -670.818 Base-Backbone interact. energy: -2.995 local terms energy: -732.679849 where: bonds (distance) C4'-P energy: -116.922 bonds (distance) P-C4' energy: -149.307 flat angles C4'-P-C4' energy: -159.645 flat angles P-C4'-P energy: -96.931 tors. eta vs tors. theta energy: -209.874 Dist. restrs. and SS energy: 8.150 (S_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: 473 Temperature: 1.000000 Total energy: -2238.601948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.601948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.362813 (E_RNA) where: Base-Base interactions energy: -1561.723 where: short stacking energy: -659.257 Base-Backbone interact. energy: -4.054 local terms energy: -685.585207 where: bonds (distance) C4'-P energy: -133.499 bonds (distance) P-C4' energy: -111.809 flat angles C4'-P-C4' energy: -158.054 flat angles P-C4'-P energy: -89.864 tors. eta vs tors. theta energy: -192.359 Dist. restrs. and SS energy: 12.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2131.631271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.631271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.032318 (E_RNA) where: Base-Base interactions energy: -1441.139 where: short stacking energy: -606.264 Base-Backbone interact. energy: -0.599 local terms energy: -695.294933 where: bonds (distance) C4'-P energy: -139.340 bonds (distance) P-C4' energy: -138.548 flat angles C4'-P-C4' energy: -145.243 flat angles P-C4'-P energy: -94.588 tors. eta vs tors. theta energy: -177.577 Dist. restrs. and SS energy: 5.401 (S_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: 473 Temperature: 1.100000 Total energy: -1998.387622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.387622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.128196 (E_RNA) where: Base-Base interactions energy: -1344.319 where: short stacking energy: -579.501 Base-Backbone interact. energy: -0.166 local terms energy: -662.643524 where: bonds (distance) C4'-P energy: -125.908 bonds (distance) P-C4' energy: -134.030 flat angles C4'-P-C4' energy: -144.954 flat angles P-C4'-P energy: -96.134 tors. eta vs tors. theta energy: -161.618 Dist. restrs. and SS energy: 8.741 (S_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: 473 Temperature: 1.150000 Total energy: -1964.135605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.135605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.734707 (E_RNA) where: Base-Base interactions energy: -1333.573 where: short stacking energy: -588.252 Base-Backbone interact. energy: -2.071 local terms energy: -630.089971 where: bonds (distance) C4'-P energy: -105.862 bonds (distance) P-C4' energy: -117.656 flat angles C4'-P-C4' energy: -147.350 flat angles P-C4'-P energy: -82.355 tors. eta vs tors. theta energy: -176.866 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1664.530193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.530193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.277156 (E_RNA) where: Base-Base interactions energy: -1122.992 where: short stacking energy: -445.341 Base-Backbone interact. energy: -2.678 local terms energy: -540.607103 where: bonds (distance) C4'-P energy: -111.934 bonds (distance) P-C4' energy: -132.852 flat angles C4'-P-C4' energy: -107.864 flat angles P-C4'-P energy: -69.352 tors. eta vs tors. theta energy: -118.605 Dist. restrs. and SS energy: 1.747 (S_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: 473 Temperature: 1.250000 Total energy: -1408.630955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.630955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.081066 (E_RNA) where: Base-Base interactions energy: -907.280 where: short stacking energy: -392.208 Base-Backbone interact. energy: -0.498 local terms energy: -510.303540 where: bonds (distance) C4'-P energy: -131.256 bonds (distance) P-C4' energy: -119.654 flat angles C4'-P-C4' energy: -109.080 flat angles P-C4'-P energy: -70.935 tors. eta vs tors. theta energy: -79.378 Dist. restrs. and SS energy: 9.450 (S_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: 473 Temperature: 1.300000 Total energy: -1319.225600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.225600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.442613 (E_RNA) where: Base-Base interactions energy: -870.221 where: short stacking energy: -373.065 Base-Backbone interact. energy: 1.398 local terms energy: -465.619474 where: bonds (distance) C4'-P energy: -98.389 bonds (distance) P-C4' energy: -114.016 flat angles C4'-P-C4' energy: -108.991 flat angles P-C4'-P energy: -67.658 tors. eta vs tors. theta energy: -76.566 Dist. restrs. and SS energy: 15.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1259.823799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.823799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.287967 (E_RNA) where: Base-Base interactions energy: -812.716 where: short stacking energy: -337.657 Base-Backbone interact. energy: -1.532 local terms energy: -452.039787 where: bonds (distance) C4'-P energy: -102.533 bonds (distance) P-C4' energy: -115.033 flat angles C4'-P-C4' energy: -107.856 flat angles P-C4'-P energy: -54.221 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: 6.464 (S_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: 474 Temperature: 0.900000 Total energy: -2468.324222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.324222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.121923 (E_RNA) where: Base-Base interactions energy: -1717.584 where: short stacking energy: -709.028 Base-Backbone interact. energy: -5.770 local terms energy: -748.767450 where: bonds (distance) C4'-P energy: -131.086 bonds (distance) P-C4' energy: -139.036 flat angles C4'-P-C4' energy: -144.816 flat angles P-C4'-P energy: -110.473 tors. eta vs tors. theta energy: -223.357 Dist. restrs. and SS energy: 3.798 (S_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: 474 Temperature: 0.950000 Total energy: -2325.551552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.551552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.625104 (E_RNA) where: Base-Base interactions energy: -1580.011 where: short stacking energy: -672.293 Base-Backbone interact. energy: -3.720 local terms energy: -750.893872 where: bonds (distance) C4'-P energy: -143.033 bonds (distance) P-C4' energy: -148.855 flat angles C4'-P-C4' energy: -162.992 flat angles P-C4'-P energy: -104.631 tors. eta vs tors. theta energy: -191.382 Dist. restrs. and SS energy: 9.074 (S_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: 474 Temperature: 1.000000 Total energy: -2228.379842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.379842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.554811 (E_RNA) where: Base-Base interactions energy: -1538.565 where: short stacking energy: -648.589 Base-Backbone interact. energy: -4.489 local terms energy: -696.500448 where: bonds (distance) C4'-P energy: -117.654 bonds (distance) P-C4' energy: -136.548 flat angles C4'-P-C4' energy: -145.494 flat angles P-C4'-P energy: -96.814 tors. eta vs tors. theta energy: -199.989 Dist. restrs. and SS energy: 11.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2166.532500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.532500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.384257 (E_RNA) where: Base-Base interactions energy: -1474.679 where: short stacking energy: -630.955 Base-Backbone interact. energy: -3.628 local terms energy: -693.077019 where: bonds (distance) C4'-P energy: -140.530 bonds (distance) P-C4' energy: -122.873 flat angles C4'-P-C4' energy: -141.008 flat angles P-C4'-P energy: -102.874 tors. eta vs tors. theta energy: -185.793 Dist. restrs. and SS energy: 4.852 (S_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: -1994.891972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.891972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.415909 (E_RNA) where: Base-Base interactions energy: -1340.674 where: short stacking energy: -571.209 Base-Backbone interact. energy: -0.655 local terms energy: -655.086530 where: bonds (distance) C4'-P energy: -122.361 bonds (distance) P-C4' energy: -133.586 flat angles C4'-P-C4' energy: -142.439 flat angles P-C4'-P energy: -79.179 tors. eta vs tors. theta energy: -177.522 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1929.338636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.338636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.138879 (E_RNA) where: Base-Base interactions energy: -1310.993 where: short stacking energy: -554.761 Base-Backbone interact. energy: -0.048 local terms energy: -627.098611 where: bonds (distance) C4'-P energy: -108.488 bonds (distance) P-C4' energy: -121.249 flat angles C4'-P-C4' energy: -132.126 flat angles P-C4'-P energy: -100.497 tors. eta vs tors. theta energy: -164.738 Dist. restrs. and SS energy: 8.800 (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: 474 Temperature: 1.200000 Total energy: -1678.655778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.655778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.492939 (E_RNA) where: Base-Base interactions energy: -1121.705 where: short stacking energy: -443.055 Base-Backbone interact. energy: -0.541 local terms energy: -559.246743 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -130.701 flat angles C4'-P-C4' energy: -137.740 flat angles P-C4'-P energy: -79.847 tors. eta vs tors. theta energy: -99.228 Dist. restrs. and SS energy: 2.837 (S_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: 474 Temperature: 1.250000 Total energy: -1387.596060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.596060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.948524 (E_RNA) where: Base-Base interactions energy: -893.657 where: short stacking energy: -373.064 Base-Backbone interact. energy: -5.656 local terms energy: -496.634980 where: bonds (distance) C4'-P energy: -120.877 bonds (distance) P-C4' energy: -101.028 flat angles C4'-P-C4' energy: -126.680 flat angles P-C4'-P energy: -66.283 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1449.049978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.049978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.573162 (E_RNA) where: Base-Base interactions energy: -919.311 where: short stacking energy: -369.492 Base-Backbone interact. energy: 0.525 local terms energy: -531.787202 where: bonds (distance) C4'-P energy: -105.369 bonds (distance) P-C4' energy: -117.443 flat angles C4'-P-C4' energy: -117.626 flat angles P-C4'-P energy: -92.043 tors. eta vs tors. theta energy: -99.307 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1276.185935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.185935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.525692 (E_RNA) where: Base-Base interactions energy: -833.435 where: short stacking energy: -332.805 Base-Backbone interact. energy: -1.521 local terms energy: -452.569547 where: bonds (distance) C4'-P energy: -102.818 bonds (distance) P-C4' energy: -111.321 flat angles C4'-P-C4' energy: -99.616 flat angles P-C4'-P energy: -61.349 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: 11.340 (S_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: 475 Temperature: 0.900000 Total energy: -2468.632704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.632704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.467735 (E_RNA) where: Base-Base interactions energy: -1692.720 where: short stacking energy: -730.095 Base-Backbone interact. energy: -5.779 local terms energy: -774.969091 where: bonds (distance) C4'-P energy: -121.728 bonds (distance) P-C4' energy: -145.475 flat angles C4'-P-C4' energy: -159.059 flat angles P-C4'-P energy: -116.618 tors. eta vs tors. theta energy: -232.088 Dist. restrs. and SS energy: 4.835 (S_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: 475 Temperature: 0.950000 Total energy: -2340.822415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.822415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.327409 (E_RNA) where: Base-Base interactions energy: -1611.970 where: short stacking energy: -676.379 Base-Backbone interact. energy: -5.275 local terms energy: -732.081886 where: bonds (distance) C4'-P energy: -141.400 bonds (distance) P-C4' energy: -141.393 flat angles C4'-P-C4' energy: -154.507 flat angles P-C4'-P energy: -95.737 tors. eta vs tors. theta energy: -199.045 Dist. restrs. and SS energy: 8.505 (S_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: 475 Temperature: 1.000000 Total energy: -2210.122714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.122714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.489283 (E_RNA) where: Base-Base interactions energy: -1504.638 where: short stacking energy: -629.545 Base-Backbone interact. energy: -4.712 local terms energy: -712.139352 where: bonds (distance) C4'-P energy: -133.142 bonds (distance) P-C4' energy: -139.902 flat angles C4'-P-C4' energy: -134.782 flat angles P-C4'-P energy: -108.075 tors. eta vs tors. theta energy: -196.239 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2135.638150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.638150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.534185 (E_RNA) where: Base-Base interactions energy: -1444.626 where: short stacking energy: -606.283 Base-Backbone interact. energy: -1.843 local terms energy: -693.064588 where: bonds (distance) C4'-P energy: -132.441 bonds (distance) P-C4' energy: -129.708 flat angles C4'-P-C4' energy: -144.852 flat angles P-C4'-P energy: -97.954 tors. eta vs tors. theta energy: -188.110 Dist. restrs. and SS energy: 3.896 (S_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: 475 Temperature: 1.100000 Total energy: -1991.937051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.937051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.893499 (E_RNA) where: Base-Base interactions energy: -1322.505 where: short stacking energy: -588.198 Base-Backbone interact. energy: -3.188 local terms energy: -668.200910 where: bonds (distance) C4'-P energy: -116.008 bonds (distance) P-C4' energy: -128.312 flat angles C4'-P-C4' energy: -147.085 flat angles P-C4'-P energy: -99.739 tors. eta vs tors. theta energy: -177.057 Dist. restrs. and SS energy: 1.956 (S_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: 475 Temperature: 1.150000 Total energy: -1903.056182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.056182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.572705 (E_RNA) where: Base-Base interactions energy: -1281.804 where: short stacking energy: -512.367 Base-Backbone interact. energy: 2.908 local terms energy: -634.676995 where: bonds (distance) C4'-P energy: -120.095 bonds (distance) P-C4' energy: -126.842 flat angles C4'-P-C4' energy: -147.082 flat angles P-C4'-P energy: -94.983 tors. eta vs tors. theta energy: -145.675 Dist. restrs. and SS energy: 10.517 (S_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: 475 Temperature: 1.200000 Total energy: -1721.607477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.607477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.735548 (E_RNA) where: Base-Base interactions energy: -1148.772 where: short stacking energy: -470.392 Base-Backbone interact. energy: -0.519 local terms energy: -575.444757 where: bonds (distance) C4'-P energy: -101.384 bonds (distance) P-C4' energy: -134.191 flat angles C4'-P-C4' energy: -133.428 flat angles P-C4'-P energy: -86.399 tors. eta vs tors. theta energy: -120.044 Dist. restrs. and SS energy: 3.128 (S_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: 475 Temperature: 1.250000 Total energy: -1523.710194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.710194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.878722 (E_RNA) where: Base-Base interactions energy: -1002.316 where: short stacking energy: -423.791 Base-Backbone interact. energy: -1.508 local terms energy: -524.053985 where: bonds (distance) C4'-P energy: -94.769 bonds (distance) P-C4' energy: -113.922 flat angles C4'-P-C4' energy: -116.911 flat angles P-C4'-P energy: -86.753 tors. eta vs tors. theta energy: -111.699 Dist. restrs. and SS energy: 4.169 (S_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: 475 Temperature: 1.300000 Total energy: -1403.595663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.595663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.401021 (E_RNA) where: Base-Base interactions energy: -912.955 where: short stacking energy: -378.121 Base-Backbone interact. energy: -5.337 local terms energy: -496.109531 where: bonds (distance) C4'-P energy: -106.700 bonds (distance) P-C4' energy: -107.667 flat angles C4'-P-C4' energy: -129.846 flat angles P-C4'-P energy: -65.404 tors. eta vs tors. theta energy: -86.493 Dist. restrs. and SS energy: 10.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1322.972812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.972812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.364488 (E_RNA) where: Base-Base interactions energy: -874.372 where: short stacking energy: -364.792 Base-Backbone interact. energy: 4.187 local terms energy: -458.179630 where: bonds (distance) C4'-P energy: -114.007 bonds (distance) P-C4' energy: -86.398 flat angles C4'-P-C4' energy: -113.887 flat angles P-C4'-P energy: -73.767 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: 5.392 (S_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: 476 Temperature: 0.900000 Total energy: -2456.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.102569 (E_RNA) where: Base-Base interactions energy: -1684.383 where: short stacking energy: -719.675 Base-Backbone interact. energy: -3.644 local terms energy: -772.075072 where: bonds (distance) C4'-P energy: -144.167 bonds (distance) P-C4' energy: -137.007 flat angles C4'-P-C4' energy: -160.368 flat angles P-C4'-P energy: -112.643 tors. eta vs tors. theta energy: -217.890 Dist. restrs. and SS energy: 3.511 (S_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: 476 Temperature: 0.950000 Total energy: -2349.503737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.503737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.474532 (E_RNA) where: Base-Base interactions energy: -1622.632 where: short stacking energy: -676.550 Base-Backbone interact. energy: -6.260 local terms energy: -729.582277 where: bonds (distance) C4'-P energy: -136.673 bonds (distance) P-C4' energy: -135.888 flat angles C4'-P-C4' energy: -147.991 flat angles P-C4'-P energy: -102.748 tors. eta vs tors. theta energy: -206.282 Dist. restrs. and SS energy: 8.971 (S_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: 476 Temperature: 1.000000 Total energy: -2223.614768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.614768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.146314 (E_RNA) where: Base-Base interactions energy: -1523.200 where: short stacking energy: -632.075 Base-Backbone interact. energy: -3.534 local terms energy: -708.412204 where: bonds (distance) C4'-P energy: -130.556 bonds (distance) P-C4' energy: -147.253 flat angles C4'-P-C4' energy: -157.569 flat angles P-C4'-P energy: -79.948 tors. eta vs tors. theta energy: -193.086 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2144.812221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.812221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.681615 (E_RNA) where: Base-Base interactions energy: -1461.138 where: short stacking energy: -629.423 Base-Backbone interact. energy: -6.035 local terms energy: -682.508648 where: bonds (distance) C4'-P energy: -130.766 bonds (distance) P-C4' energy: -119.062 flat angles C4'-P-C4' energy: -144.262 flat angles P-C4'-P energy: -91.055 tors. eta vs tors. theta energy: -197.363 Dist. restrs. and SS energy: 4.869 (S_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: 476 Temperature: 1.100000 Total energy: -1955.836318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.836318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.971294 (E_RNA) where: Base-Base interactions energy: -1286.241 where: short stacking energy: -562.958 Base-Backbone interact. energy: -5.474 local terms energy: -673.256878 where: bonds (distance) C4'-P energy: -139.998 bonds (distance) P-C4' energy: -132.207 flat angles C4'-P-C4' energy: -141.667 flat angles P-C4'-P energy: -82.770 tors. eta vs tors. theta energy: -176.615 Dist. restrs. and SS energy: 9.135 (S_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: 476 Temperature: 1.150000 Total energy: -1940.238643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.238643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.699064 (E_RNA) where: Base-Base interactions energy: -1321.694 where: short stacking energy: -551.899 Base-Backbone interact. energy: -5.956 local terms energy: -614.048627 where: bonds (distance) C4'-P energy: -101.676 bonds (distance) P-C4' energy: -118.413 flat angles C4'-P-C4' energy: -154.863 flat angles P-C4'-P energy: -84.979 tors. eta vs tors. theta energy: -154.118 Dist. restrs. and SS energy: 1.460 (S_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: 476 Temperature: 1.200000 Total energy: -1666.511801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.511801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.755847 (E_RNA) where: Base-Base interactions energy: -1107.576 where: short stacking energy: -458.799 Base-Backbone interact. energy: -2.185 local terms energy: -559.994938 where: bonds (distance) C4'-P energy: -122.316 bonds (distance) P-C4' energy: -109.843 flat angles C4'-P-C4' energy: -124.624 flat angles P-C4'-P energy: -90.648 tors. eta vs tors. theta energy: -112.564 Dist. restrs. and SS energy: 3.244 (S_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: 476 Temperature: 1.250000 Total energy: -1562.039623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.039623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.827829 (E_RNA) where: Base-Base interactions energy: -1018.144 where: short stacking energy: -397.277 Base-Backbone interact. energy: 1.609 local terms energy: -548.292402 where: bonds (distance) C4'-P energy: -129.690 bonds (distance) P-C4' energy: -105.335 flat angles C4'-P-C4' energy: -129.152 flat angles P-C4'-P energy: -77.949 tors. eta vs tors. theta energy: -106.167 Dist. restrs. and SS energy: 2.788 (S_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: 476 Temperature: 1.300000 Total energy: -1410.124551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.124551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.676766 (E_RNA) where: Base-Base interactions energy: -934.888 where: short stacking energy: -404.664 Base-Backbone interact. energy: 3.929 local terms energy: -498.717486 where: bonds (distance) C4'-P energy: -101.575 bonds (distance) P-C4' energy: -114.107 flat angles C4'-P-C4' energy: -118.440 flat angles P-C4'-P energy: -60.345 tors. eta vs tors. theta energy: -104.251 Dist. restrs. and SS energy: 19.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1294.523698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.523698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.364103 (E_RNA) where: Base-Base interactions energy: -819.534 where: short stacking energy: -344.670 Base-Backbone interact. energy: -0.517 local terms energy: -481.313237 where: bonds (distance) C4'-P energy: -118.910 bonds (distance) P-C4' energy: -98.743 flat angles C4'-P-C4' energy: -120.378 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -84.651 Dist. restrs. and SS energy: 6.840 (S_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: 477 Temperature: 0.900000 Total energy: -2477.547837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.547837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.730312 (E_RNA) where: Base-Base interactions energy: -1697.743 where: short stacking energy: -713.266 Base-Backbone interact. energy: -9.261 local terms energy: -773.726605 where: bonds (distance) C4'-P energy: -146.941 bonds (distance) P-C4' energy: -138.825 flat angles C4'-P-C4' energy: -152.311 flat angles P-C4'-P energy: -105.379 tors. eta vs tors. theta energy: -230.271 Dist. restrs. and SS energy: 3.182 (S_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: 477 Temperature: 0.950000 Total energy: -2328.193807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.193807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.826604 (E_RNA) where: Base-Base interactions energy: -1587.315 where: short stacking energy: -675.446 Base-Backbone interact. energy: -4.666 local terms energy: -745.845855 where: bonds (distance) C4'-P energy: -135.330 bonds (distance) P-C4' energy: -138.498 flat angles C4'-P-C4' energy: -152.214 flat angles P-C4'-P energy: -112.705 tors. eta vs tors. theta energy: -207.099 Dist. restrs. and SS energy: 9.633 (S_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: 477 Temperature: 1.000000 Total energy: -2205.547049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.547049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.268006 (E_RNA) where: Base-Base interactions energy: -1523.445 where: short stacking energy: -660.808 Base-Backbone interact. energy: -0.748 local terms energy: -693.075288 where: bonds (distance) C4'-P energy: -138.965 bonds (distance) P-C4' energy: -129.810 flat angles C4'-P-C4' energy: -138.246 flat angles P-C4'-P energy: -89.038 tors. eta vs tors. theta energy: -197.016 Dist. restrs. and SS energy: 11.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2161.764206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.764206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.491570 (E_RNA) where: Base-Base interactions energy: -1440.712 where: short stacking energy: -621.409 Base-Backbone interact. energy: 2.909 local terms energy: -731.689321 where: bonds (distance) C4'-P energy: -136.787 bonds (distance) P-C4' energy: -126.892 flat angles C4'-P-C4' energy: -155.277 flat angles P-C4'-P energy: -106.757 tors. eta vs tors. theta energy: -205.976 Dist. restrs. and SS energy: 7.727 (S_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: 477 Temperature: 1.100000 Total energy: -1938.808161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.808161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.435306 (E_RNA) where: Base-Base interactions energy: -1329.322 where: short stacking energy: -539.222 Base-Backbone interact. energy: 0.108 local terms energy: -618.221895 where: bonds (distance) C4'-P energy: -107.909 bonds (distance) P-C4' energy: -141.288 flat angles C4'-P-C4' energy: -139.093 flat angles P-C4'-P energy: -83.532 tors. eta vs tors. theta energy: -146.400 Dist. restrs. and SS energy: 8.627 (S_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: 477 Temperature: 1.150000 Total energy: -1913.433205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.433205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.226054 (E_RNA) where: Base-Base interactions energy: -1329.296 where: short stacking energy: -560.205 Base-Backbone interact. energy: 0.384 local terms energy: -586.314498 where: bonds (distance) C4'-P energy: -106.944 bonds (distance) P-C4' energy: -117.122 flat angles C4'-P-C4' energy: -122.621 flat angles P-C4'-P energy: -81.802 tors. eta vs tors. theta energy: -157.825 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1597.533809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.533809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.444396 (E_RNA) where: Base-Base interactions energy: -1043.415 where: short stacking energy: -424.780 Base-Backbone interact. energy: -2.459 local terms energy: -554.570826 where: bonds (distance) C4'-P energy: -124.340 bonds (distance) P-C4' energy: -145.043 flat angles C4'-P-C4' energy: -118.982 flat angles P-C4'-P energy: -62.489 tors. eta vs tors. theta energy: -103.717 Dist. restrs. and SS energy: 2.911 (S_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: 477 Temperature: 1.250000 Total energy: -1547.007110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.007110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.180866 (E_RNA) where: Base-Base interactions energy: -1020.739 where: short stacking energy: -412.836 Base-Backbone interact. energy: 3.682 local terms energy: -533.124146 where: bonds (distance) C4'-P energy: -108.384 bonds (distance) P-C4' energy: -116.900 flat angles C4'-P-C4' energy: -126.229 flat angles P-C4'-P energy: -91.548 tors. eta vs tors. theta energy: -90.064 Dist. restrs. and SS energy: 3.174 (S_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: 477 Temperature: 1.300000 Total energy: -1481.821661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.821661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.969662 (E_RNA) where: Base-Base interactions energy: -963.739 where: short stacking energy: -388.467 Base-Backbone interact. energy: -5.199 local terms energy: -526.031648 where: bonds (distance) C4'-P energy: -112.895 bonds (distance) P-C4' energy: -104.796 flat angles C4'-P-C4' energy: -129.083 flat angles P-C4'-P energy: -82.633 tors. eta vs tors. theta energy: -96.625 Dist. restrs. and SS energy: 13.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1318.550529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.550529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.106374 (E_RNA) where: Base-Base interactions energy: -862.126 where: short stacking energy: -382.916 Base-Backbone interact. energy: 0.641 local terms energy: -470.621418 where: bonds (distance) C4'-P energy: -112.088 bonds (distance) P-C4' energy: -109.051 flat angles C4'-P-C4' energy: -92.326 flat angles P-C4'-P energy: -80.652 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: 13.556 (S_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: 478 Temperature: 0.900000 Total energy: -2487.506004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.506004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.354273 (E_RNA) where: Base-Base interactions energy: -1725.056 where: short stacking energy: -727.811 Base-Backbone interact. energy: -9.216 local terms energy: -756.082676 where: bonds (distance) C4'-P energy: -124.986 bonds (distance) P-C4' energy: -132.335 flat angles C4'-P-C4' energy: -155.966 flat angles P-C4'-P energy: -106.140 tors. eta vs tors. theta energy: -236.656 Dist. restrs. and SS energy: 2.848 (S_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: 478 Temperature: 0.950000 Total energy: -2350.028421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.028421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.269155 (E_RNA) where: Base-Base interactions energy: -1619.515 where: short stacking energy: -674.398 Base-Backbone interact. energy: -4.859 local terms energy: -733.894812 where: bonds (distance) C4'-P energy: -133.449 bonds (distance) P-C4' energy: -136.690 flat angles C4'-P-C4' energy: -159.395 flat angles P-C4'-P energy: -99.264 tors. eta vs tors. theta energy: -205.096 Dist. restrs. and SS energy: 8.241 (S_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: 478 Temperature: 1.000000 Total energy: -2234.051348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.051348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.829120 (E_RNA) where: Base-Base interactions energy: -1529.160 where: short stacking energy: -641.398 Base-Backbone interact. energy: -1.543 local terms energy: -715.125756 where: bonds (distance) C4'-P energy: -127.269 bonds (distance) P-C4' energy: -139.016 flat angles C4'-P-C4' energy: -144.968 flat angles P-C4'-P energy: -109.037 tors. eta vs tors. theta energy: -194.836 Dist. restrs. and SS energy: 11.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2142.258526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.258526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.242469 (E_RNA) where: Base-Base interactions energy: -1464.884 where: short stacking energy: -615.882 Base-Backbone interact. energy: -3.169 local terms energy: -679.189792 where: bonds (distance) C4'-P energy: -123.385 bonds (distance) P-C4' energy: -126.858 flat angles C4'-P-C4' energy: -142.434 flat angles P-C4'-P energy: -97.296 tors. eta vs tors. theta energy: -189.216 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1944.317639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.317639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.440065 (E_RNA) where: Base-Base interactions energy: -1299.313 where: short stacking energy: -564.733 Base-Backbone interact. energy: -2.876 local terms energy: -654.250587 where: bonds (distance) C4'-P energy: -118.591 bonds (distance) P-C4' energy: -122.682 flat angles C4'-P-C4' energy: -150.068 flat angles P-C4'-P energy: -88.724 tors. eta vs tors. theta energy: -174.185 Dist. restrs. and SS energy: 12.122 (S_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: 478 Temperature: 1.150000 Total energy: -1899.462613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.462613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.837345 (E_RNA) where: Base-Base interactions energy: -1277.541 where: short stacking energy: -553.550 Base-Backbone interact. energy: -2.570 local terms energy: -620.726083 where: bonds (distance) C4'-P energy: -135.768 bonds (distance) P-C4' energy: -118.917 flat angles C4'-P-C4' energy: -129.997 flat angles P-C4'-P energy: -79.848 tors. eta vs tors. theta energy: -156.197 Dist. restrs. and SS energy: 1.375 (S_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: 478 Temperature: 1.200000 Total energy: -1664.532824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.532824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.509081 (E_RNA) where: Base-Base interactions energy: -1088.506 where: short stacking energy: -478.807 Base-Backbone interact. energy: 1.197 local terms energy: -579.200998 where: bonds (distance) C4'-P energy: -113.336 bonds (distance) P-C4' energy: -135.084 flat angles C4'-P-C4' energy: -131.427 flat angles P-C4'-P energy: -78.053 tors. eta vs tors. theta energy: -121.300 Dist. restrs. and SS energy: 1.976 (S_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: 478 Temperature: 1.250000 Total energy: -1518.033492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.033492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.808530 (E_RNA) where: Base-Base interactions energy: -979.315 where: short stacking energy: -429.766 Base-Backbone interact. energy: -2.338 local terms energy: -547.154840 where: bonds (distance) C4'-P energy: -127.624 bonds (distance) P-C4' energy: -132.909 flat angles C4'-P-C4' energy: -117.270 flat angles P-C4'-P energy: -68.832 tors. eta vs tors. theta energy: -100.519 Dist. restrs. and SS energy: 10.775 (S_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: 478 Temperature: 1.300000 Total energy: -1464.034382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.034382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.249595 (E_RNA) where: Base-Base interactions energy: -939.077 where: short stacking energy: -395.178 Base-Backbone interact. energy: 4.588 local terms energy: -534.761144 where: bonds (distance) C4'-P energy: -117.034 bonds (distance) P-C4' energy: -113.578 flat angles C4'-P-C4' energy: -109.900 flat angles P-C4'-P energy: -94.272 tors. eta vs tors. theta energy: -99.979 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1372.638159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.638159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.474297 (E_RNA) where: Base-Base interactions energy: -941.558 where: short stacking energy: -390.798 Base-Backbone interact. energy: 3.123 local terms energy: -449.038599 where: bonds (distance) C4'-P energy: -88.462 bonds (distance) P-C4' energy: -100.288 flat angles C4'-P-C4' energy: -120.043 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -89.088 Dist. restrs. and SS energy: 14.836 (S_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: 479 Temperature: 0.900000 Total energy: -2512.212335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.212335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.383836 (E_RNA) where: Base-Base interactions energy: -1703.730 where: short stacking energy: -718.497 Base-Backbone interact. energy: -7.131 local terms energy: -805.522119 where: bonds (distance) C4'-P energy: -133.975 bonds (distance) P-C4' energy: -152.826 flat angles C4'-P-C4' energy: -160.230 flat angles P-C4'-P energy: -116.760 tors. eta vs tors. theta energy: -241.730 Dist. restrs. and SS energy: 4.172 (S_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: 479 Temperature: 0.950000 Total energy: -2367.480941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.480941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.619558 (E_RNA) where: Base-Base interactions energy: -1647.513 where: short stacking energy: -694.526 Base-Backbone interact. energy: -3.432 local terms energy: -724.674574 where: bonds (distance) C4'-P energy: -118.856 bonds (distance) P-C4' energy: -137.042 flat angles C4'-P-C4' energy: -155.240 flat angles P-C4'-P energy: -106.738 tors. eta vs tors. theta energy: -206.799 Dist. restrs. and SS energy: 8.139 (S_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: 479 Temperature: 1.000000 Total energy: -2252.738640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.738640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.053797 (E_RNA) where: Base-Base interactions energy: -1545.353 where: short stacking energy: -686.524 Base-Backbone interact. energy: 3.729 local terms energy: -724.429975 where: bonds (distance) C4'-P energy: -131.021 bonds (distance) P-C4' energy: -132.497 flat angles C4'-P-C4' energy: -154.849 flat angles P-C4'-P energy: -98.146 tors. eta vs tors. theta energy: -207.917 Dist. restrs. and SS energy: 13.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2199.721559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.721559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.320252 (E_RNA) where: Base-Base interactions energy: -1510.460 where: short stacking energy: -627.441 Base-Backbone interact. energy: 0.326 local terms energy: -694.186587 where: bonds (distance) C4'-P energy: -126.479 bonds (distance) P-C4' energy: -123.193 flat angles C4'-P-C4' energy: -144.235 flat angles P-C4'-P energy: -103.817 tors. eta vs tors. theta energy: -196.463 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1949.551212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.551212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.848663 (E_RNA) where: Base-Base interactions energy: -1316.580 where: short stacking energy: -558.912 Base-Backbone interact. energy: 4.106 local terms energy: -645.374646 where: bonds (distance) C4'-P energy: -119.033 bonds (distance) P-C4' energy: -120.674 flat angles C4'-P-C4' energy: -152.215 flat angles P-C4'-P energy: -81.364 tors. eta vs tors. theta energy: -172.089 Dist. restrs. and SS energy: 8.297 (S_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: 479 Temperature: 1.150000 Total energy: -1898.058510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.058510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.240375 (E_RNA) where: Base-Base interactions energy: -1297.860 where: short stacking energy: -534.715 Base-Backbone interact. energy: -3.815 local terms energy: -597.565908 where: bonds (distance) C4'-P energy: -112.575 bonds (distance) P-C4' energy: -110.862 flat angles C4'-P-C4' energy: -135.161 flat angles P-C4'-P energy: -77.653 tors. eta vs tors. theta energy: -161.315 Dist. restrs. and SS energy: 1.182 (S_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: 479 Temperature: 1.200000 Total energy: -1627.465828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.465828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.770697 (E_RNA) where: Base-Base interactions energy: -1051.485 where: short stacking energy: -469.710 Base-Backbone interact. energy: -1.319 local terms energy: -576.967502 where: bonds (distance) C4'-P energy: -119.249 bonds (distance) P-C4' energy: -113.027 flat angles C4'-P-C4' energy: -132.458 flat angles P-C4'-P energy: -85.911 tors. eta vs tors. theta energy: -126.323 Dist. restrs. and SS energy: 2.305 (S_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: 479 Temperature: 1.250000 Total energy: -1498.378055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.378055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.380818 (E_RNA) where: Base-Base interactions energy: -989.538 where: short stacking energy: -395.563 Base-Backbone interact. energy: 2.035 local terms energy: -517.877836 where: bonds (distance) C4'-P energy: -93.914 bonds (distance) P-C4' energy: -119.271 flat angles C4'-P-C4' energy: -134.893 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -103.740 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1445.243956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.243956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.410697 (E_RNA) where: Base-Base interactions energy: -931.490 where: short stacking energy: -408.277 Base-Backbone interact. energy: -0.026 local terms energy: -521.894693 where: bonds (distance) C4'-P energy: -106.325 bonds (distance) P-C4' energy: -128.853 flat angles C4'-P-C4' energy: -100.489 flat angles P-C4'-P energy: -83.879 tors. eta vs tors. theta energy: -102.348 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1335.190949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.190949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.686139 (E_RNA) where: Base-Base interactions energy: -878.755 where: short stacking energy: -364.379 Base-Backbone interact. energy: -0.011 local terms energy: -467.920222 where: bonds (distance) C4'-P energy: -101.929 bonds (distance) P-C4' energy: -111.477 flat angles C4'-P-C4' energy: -109.296 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: 11.495 (S_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: 480 Temperature: 0.900000 Total energy: -2485.089662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.089662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.586862 (E_RNA) where: Base-Base interactions energy: -1693.479 where: short stacking energy: -717.498 Base-Backbone interact. energy: -4.526 local terms energy: -789.581689 where: bonds (distance) C4'-P energy: -145.476 bonds (distance) P-C4' energy: -137.589 flat angles C4'-P-C4' energy: -153.498 flat angles P-C4'-P energy: -111.296 tors. eta vs tors. theta energy: -241.722 Dist. restrs. and SS energy: 2.497 (S_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: 480 Temperature: 0.950000 Total energy: -2356.136969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.136969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.960597 (E_RNA) where: Base-Base interactions energy: -1625.361 where: short stacking energy: -683.455 Base-Backbone interact. energy: -4.466 local terms energy: -734.132847 where: bonds (distance) C4'-P energy: -125.055 bonds (distance) P-C4' energy: -146.401 flat angles C4'-P-C4' energy: -157.940 flat angles P-C4'-P energy: -98.602 tors. eta vs tors. theta energy: -206.135 Dist. restrs. and SS energy: 7.824 (S_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: 480 Temperature: 1.000000 Total energy: -2261.444735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.444735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.870184 (E_RNA) where: Base-Base interactions energy: -1547.505 where: short stacking energy: -682.356 Base-Backbone interact. energy: -3.514 local terms energy: -722.851728 where: bonds (distance) C4'-P energy: -108.746 bonds (distance) P-C4' energy: -143.106 flat angles C4'-P-C4' energy: -154.823 flat angles P-C4'-P energy: -101.357 tors. eta vs tors. theta energy: -214.819 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2145.777840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.777840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.860784 (E_RNA) where: Base-Base interactions energy: -1461.693 where: short stacking energy: -630.789 Base-Backbone interact. energy: 5.950 local terms energy: -697.117989 where: bonds (distance) C4'-P energy: -132.610 bonds (distance) P-C4' energy: -138.912 flat angles C4'-P-C4' energy: -140.146 flat angles P-C4'-P energy: -84.339 tors. eta vs tors. theta energy: -201.111 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1939.718695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.718695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.786085 (E_RNA) where: Base-Base interactions energy: -1326.652 where: short stacking energy: -563.768 Base-Backbone interact. energy: -2.800 local terms energy: -618.334035 where: bonds (distance) C4'-P energy: -127.644 bonds (distance) P-C4' energy: -117.995 flat angles C4'-P-C4' energy: -113.352 flat angles P-C4'-P energy: -98.664 tors. eta vs tors. theta energy: -160.679 Dist. restrs. and SS energy: 8.067 (S_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: 480 Temperature: 1.150000 Total energy: -1891.067626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.378378 (E_RNA) where: Base-Base interactions energy: -1273.304 where: short stacking energy: -553.707 Base-Backbone interact. energy: 7.700 local terms energy: -626.774348 where: bonds (distance) C4'-P energy: -118.091 bonds (distance) P-C4' energy: -115.001 flat angles C4'-P-C4' energy: -136.022 flat angles P-C4'-P energy: -90.959 tors. eta vs tors. theta energy: -166.702 Dist. restrs. and SS energy: 1.311 (S_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: -1557.427713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.427713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.143495 (E_RNA) where: Base-Base interactions energy: -1010.031 where: short stacking energy: -409.060 Base-Backbone interact. energy: -2.011 local terms energy: -556.101664 where: bonds (distance) C4'-P energy: -126.510 bonds (distance) P-C4' energy: -121.939 flat angles C4'-P-C4' energy: -133.125 flat angles P-C4'-P energy: -87.699 tors. eta vs tors. theta energy: -86.828 Dist. restrs. and SS energy: 10.716 (S_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: 480 Temperature: 1.250000 Total energy: -1528.461710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.461710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.012988 (E_RNA) where: Base-Base interactions energy: -1001.106 where: short stacking energy: -426.615 Base-Backbone interact. energy: -4.786 local terms energy: -525.121095 where: bonds (distance) C4'-P energy: -104.363 bonds (distance) P-C4' energy: -121.272 flat angles C4'-P-C4' energy: -111.731 flat angles P-C4'-P energy: -82.089 tors. eta vs tors. theta energy: -105.666 Dist. restrs. and SS energy: 2.551 (S_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: 480 Temperature: 1.300000 Total energy: -1359.640046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.640046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.134879 (E_RNA) where: Base-Base interactions energy: -918.558 where: short stacking energy: -395.049 Base-Backbone interact. energy: -1.690 local terms energy: -448.886645 where: bonds (distance) C4'-P energy: -101.978 bonds (distance) P-C4' energy: -103.852 flat angles C4'-P-C4' energy: -93.586 flat angles P-C4'-P energy: -54.597 tors. eta vs tors. theta energy: -94.874 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1401.644953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.323417 (E_RNA) where: Base-Base interactions energy: -927.026 where: short stacking energy: -378.260 Base-Backbone interact. energy: 1.555 local terms energy: -487.852461 where: bonds (distance) C4'-P energy: -95.982 bonds (distance) P-C4' energy: -128.803 flat angles C4'-P-C4' energy: -123.120 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: 11.678 (S_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: 481 Temperature: 0.900000 Total energy: -2492.866952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.866952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.121700 (E_RNA) where: Base-Base interactions energy: -1709.491 where: short stacking energy: -715.559 Base-Backbone interact. energy: -6.707 local terms energy: -778.923523 where: bonds (distance) C4'-P energy: -136.263 bonds (distance) P-C4' energy: -142.317 flat angles C4'-P-C4' energy: -166.123 flat angles P-C4'-P energy: -108.552 tors. eta vs tors. theta energy: -225.668 Dist. restrs. and SS energy: 2.255 (S_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: 481 Temperature: 0.950000 Total energy: -2333.826623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.826623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.836517 (E_RNA) where: Base-Base interactions energy: -1609.398 where: short stacking energy: -660.494 Base-Backbone interact. energy: -6.484 local terms energy: -725.954532 where: bonds (distance) C4'-P energy: -131.117 bonds (distance) P-C4' energy: -135.008 flat angles C4'-P-C4' energy: -159.333 flat angles P-C4'-P energy: -97.489 tors. eta vs tors. theta energy: -203.007 Dist. restrs. and SS energy: 8.010 (S_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: 481 Temperature: 1.000000 Total energy: -2250.584677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.584677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.313714 (E_RNA) where: Base-Base interactions energy: -1546.867 where: short stacking energy: -671.807 Base-Backbone interact. energy: -3.962 local terms energy: -711.484177 where: bonds (distance) C4'-P energy: -129.385 bonds (distance) P-C4' energy: -141.874 flat angles C4'-P-C4' energy: -143.835 flat angles P-C4'-P energy: -89.090 tors. eta vs tors. theta energy: -207.300 Dist. restrs. and SS energy: 11.729 (S_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: 481 Temperature: 1.050000 Total energy: -2148.935991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.935991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.006486 (E_RNA) where: Base-Base interactions energy: -1457.210 where: short stacking energy: -615.332 Base-Backbone interact. energy: -2.675 local terms energy: -695.121961 where: bonds (distance) C4'-P energy: -125.528 bonds (distance) P-C4' energy: -135.531 flat angles C4'-P-C4' energy: -143.641 flat angles P-C4'-P energy: -90.223 tors. eta vs tors. theta energy: -200.199 Dist. restrs. and SS energy: 6.070 (S_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: 481 Temperature: 1.100000 Total energy: -1943.256294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.256294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.887140 (E_RNA) where: Base-Base interactions energy: -1304.599 where: short stacking energy: -573.952 Base-Backbone interact. energy: -1.813 local terms energy: -646.475169 where: bonds (distance) C4'-P energy: -130.034 bonds (distance) P-C4' energy: -128.240 flat angles C4'-P-C4' energy: -140.967 flat angles P-C4'-P energy: -85.269 tors. eta vs tors. theta energy: -161.966 Dist. restrs. and SS energy: 9.631 (S_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: 481 Temperature: 1.150000 Total energy: -1945.771083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.771083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.957607 (E_RNA) where: Base-Base interactions energy: -1310.886 where: short stacking energy: -570.486 Base-Backbone interact. energy: -1.110 local terms energy: -634.961530 where: bonds (distance) C4'-P energy: -113.788 bonds (distance) P-C4' energy: -125.653 flat angles C4'-P-C4' energy: -128.576 flat angles P-C4'-P energy: -97.675 tors. eta vs tors. theta energy: -169.269 Dist. restrs. and SS energy: 1.187 (S_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: -1571.503880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.503880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.014659 (E_RNA) where: Base-Base interactions energy: -1048.294 where: short stacking energy: -432.523 Base-Backbone interact. energy: -3.196 local terms energy: -524.524381 where: bonds (distance) C4'-P energy: -111.915 bonds (distance) P-C4' energy: -112.812 flat angles C4'-P-C4' energy: -126.941 flat angles P-C4'-P energy: -84.480 tors. eta vs tors. theta energy: -88.377 Dist. restrs. and SS energy: 4.511 (S_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: 481 Temperature: 1.250000 Total energy: -1541.015855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.015855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.602953 (E_RNA) where: Base-Base interactions energy: -1025.186 where: short stacking energy: -416.215 Base-Backbone interact. energy: 1.414 local terms energy: -519.831877 where: bonds (distance) C4'-P energy: -111.596 bonds (distance) P-C4' energy: -117.248 flat angles C4'-P-C4' energy: -108.540 flat angles P-C4'-P energy: -76.402 tors. eta vs tors. theta energy: -106.047 Dist. restrs. and SS energy: 2.587 (S_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: 481 Temperature: 1.300000 Total energy: -1457.245600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.245600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.738480 (E_RNA) where: Base-Base interactions energy: -934.607 where: short stacking energy: -390.834 Base-Backbone interact. energy: -1.258 local terms energy: -526.873982 where: bonds (distance) C4'-P energy: -119.385 bonds (distance) P-C4' energy: -104.305 flat angles C4'-P-C4' energy: -111.069 flat angles P-C4'-P energy: -86.294 tors. eta vs tors. theta energy: -105.821 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1284.330267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.330267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.473541 (E_RNA) where: Base-Base interactions energy: -826.728 where: short stacking energy: -354.615 Base-Backbone interact. energy: 0.791 local terms energy: -469.536430 where: bonds (distance) C4'-P energy: -111.808 bonds (distance) P-C4' energy: -107.096 flat angles C4'-P-C4' energy: -102.158 flat angles P-C4'-P energy: -74.196 tors. eta vs tors. theta energy: -74.278 Dist. restrs. and SS energy: 11.143 (S_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: 482 Temperature: 0.900000 Total energy: -2520.303310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.303310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.206168 (E_RNA) where: Base-Base interactions energy: -1726.073 where: short stacking energy: -717.177 Base-Backbone interact. energy: -5.320 local terms energy: -790.813127 where: bonds (distance) C4'-P energy: -143.219 bonds (distance) P-C4' energy: -133.312 flat angles C4'-P-C4' energy: -159.300 flat angles P-C4'-P energy: -116.966 tors. eta vs tors. theta energy: -238.016 Dist. restrs. and SS energy: 1.903 (S_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: 482 Temperature: 0.950000 Total energy: -2378.139083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.139083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.223602 (E_RNA) where: Base-Base interactions energy: -1657.725 where: short stacking energy: -680.562 Base-Backbone interact. energy: -6.270 local terms energy: -722.228814 where: bonds (distance) C4'-P energy: -134.819 bonds (distance) P-C4' energy: -135.385 flat angles C4'-P-C4' energy: -156.471 flat angles P-C4'-P energy: -101.362 tors. eta vs tors. theta energy: -194.193 Dist. restrs. and SS energy: 8.085 (S_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: 482 Temperature: 1.000000 Total energy: -2264.033943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.033943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.864871 (E_RNA) where: Base-Base interactions energy: -1543.422 where: short stacking energy: -662.529 Base-Backbone interact. energy: -4.211 local terms energy: -727.231534 where: bonds (distance) C4'-P energy: -120.953 bonds (distance) P-C4' energy: -144.985 flat angles C4'-P-C4' energy: -157.969 flat angles P-C4'-P energy: -94.794 tors. eta vs tors. theta energy: -208.530 Dist. restrs. and SS energy: 10.831 (S_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: 482 Temperature: 1.050000 Total energy: -2173.952537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.952537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.983636 (E_RNA) where: Base-Base interactions energy: -1453.259 where: short stacking energy: -625.713 Base-Backbone interact. energy: -4.077 local terms energy: -722.647917 where: bonds (distance) C4'-P energy: -124.334 bonds (distance) P-C4' energy: -142.911 flat angles C4'-P-C4' energy: -149.438 flat angles P-C4'-P energy: -108.439 tors. eta vs tors. theta energy: -197.526 Dist. restrs. and SS energy: 6.031 (S_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: 482 Temperature: 1.100000 Total energy: -1975.847008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.847008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.356461 (E_RNA) where: Base-Base interactions energy: -1320.931 where: short stacking energy: -580.936 Base-Backbone interact. energy: 1.094 local terms energy: -664.519182 where: bonds (distance) C4'-P energy: -128.953 bonds (distance) P-C4' energy: -129.274 flat angles C4'-P-C4' energy: -146.915 flat angles P-C4'-P energy: -87.129 tors. eta vs tors. theta energy: -172.248 Dist. restrs. and SS energy: 8.509 (S_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: 482 Temperature: 1.150000 Total energy: -1930.280334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.280334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.625860 (E_RNA) where: Base-Base interactions energy: -1317.442 where: short stacking energy: -584.175 Base-Backbone interact. energy: 2.854 local terms energy: -618.037926 where: bonds (distance) C4'-P energy: -104.906 bonds (distance) P-C4' energy: -130.158 flat angles C4'-P-C4' energy: -125.829 flat angles P-C4'-P energy: -83.887 tors. eta vs tors. theta energy: -173.258 Dist. restrs. and SS energy: 2.346 (S_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: 482 Temperature: 1.200000 Total energy: -1586.978303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.978303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.058054 (E_RNA) where: Base-Base interactions energy: -1050.370 where: short stacking energy: -436.340 Base-Backbone interact. energy: -4.688 local terms energy: -537.000416 where: bonds (distance) C4'-P energy: -122.622 bonds (distance) P-C4' energy: -107.409 flat angles C4'-P-C4' energy: -126.783 flat angles P-C4'-P energy: -74.747 tors. eta vs tors. theta energy: -105.440 Dist. restrs. and SS energy: 5.080 (S_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: 482 Temperature: 1.250000 Total energy: -1480.575429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.575429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.921417 (E_RNA) where: Base-Base interactions energy: -968.227 where: short stacking energy: -440.265 Base-Backbone interact. energy: -3.009 local terms energy: -510.685051 where: bonds (distance) C4'-P energy: -109.110 bonds (distance) P-C4' energy: -110.243 flat angles C4'-P-C4' energy: -118.091 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -122.558 Dist. restrs. and SS energy: 1.346 (S_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: 482 Temperature: 1.300000 Total energy: -1369.584052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.584052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.790546 (E_RNA) where: Base-Base interactions energy: -891.690 where: short stacking energy: -362.837 Base-Backbone interact. energy: -3.131 local terms energy: -482.968691 where: bonds (distance) C4'-P energy: -104.751 bonds (distance) P-C4' energy: -123.430 flat angles C4'-P-C4' energy: -121.393 flat angles P-C4'-P energy: -64.613 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1360.825154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.825154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.805089 (E_RNA) where: Base-Base interactions energy: -910.521 where: short stacking energy: -375.653 Base-Backbone interact. energy: 0.785 local terms energy: -456.068380 where: bonds (distance) C4'-P energy: -116.265 bonds (distance) P-C4' energy: -108.634 flat angles C4'-P-C4' energy: -103.114 flat angles P-C4'-P energy: -59.401 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: 4.980 (S_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: 483 Temperature: 0.900000 Total energy: -2516.717830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.717830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.337217 (E_RNA) where: Base-Base interactions energy: -1729.724 where: short stacking energy: -748.485 Base-Backbone interact. energy: -5.034 local terms energy: -784.579362 where: bonds (distance) C4'-P energy: -120.100 bonds (distance) P-C4' energy: -139.674 flat angles C4'-P-C4' energy: -162.049 flat angles P-C4'-P energy: -119.992 tors. eta vs tors. theta energy: -242.763 Dist. restrs. and SS energy: 2.619 (S_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: 483 Temperature: 0.950000 Total energy: -2378.058240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.058240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.215634 (E_RNA) where: Base-Base interactions energy: -1666.980 where: short stacking energy: -665.667 Base-Backbone interact. energy: -5.597 local terms energy: -714.638480 where: bonds (distance) C4'-P energy: -136.440 bonds (distance) P-C4' energy: -127.651 flat angles C4'-P-C4' energy: -143.893 flat angles P-C4'-P energy: -105.952 tors. eta vs tors. theta energy: -200.703 Dist. restrs. and SS energy: 9.157 (S_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: 483 Temperature: 1.000000 Total energy: -2225.482347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.482347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.770660 (E_RNA) where: Base-Base interactions energy: -1531.277 where: short stacking energy: -655.964 Base-Backbone interact. energy: -5.055 local terms energy: -700.439299 where: bonds (distance) C4'-P energy: -128.602 bonds (distance) P-C4' energy: -120.029 flat angles C4'-P-C4' energy: -145.937 flat angles P-C4'-P energy: -105.159 tors. eta vs tors. theta energy: -200.712 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2142.771865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.771865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.581377 (E_RNA) where: Base-Base interactions energy: -1450.694 where: short stacking energy: -611.305 Base-Backbone interact. energy: -1.928 local terms energy: -695.958596 where: bonds (distance) C4'-P energy: -134.673 bonds (distance) P-C4' energy: -134.963 flat angles C4'-P-C4' energy: -145.790 flat angles P-C4'-P energy: -102.493 tors. eta vs tors. theta energy: -178.039 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1983.869616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.869616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.973849 (E_RNA) where: Base-Base interactions energy: -1315.893 where: short stacking energy: -558.161 Base-Backbone interact. energy: -1.968 local terms energy: -672.112555 where: bonds (distance) C4'-P energy: -122.728 bonds (distance) P-C4' energy: -130.556 flat angles C4'-P-C4' energy: -148.517 flat angles P-C4'-P energy: -95.707 tors. eta vs tors. theta energy: -174.605 Dist. restrs. and SS energy: 6.104 (S_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: 483 Temperature: 1.150000 Total energy: -1923.302717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.302717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.962374 (E_RNA) where: Base-Base interactions energy: -1301.755 where: short stacking energy: -552.278 Base-Backbone interact. energy: -0.825 local terms energy: -622.383093 where: bonds (distance) C4'-P energy: -109.800 bonds (distance) P-C4' energy: -129.601 flat angles C4'-P-C4' energy: -129.837 flat angles P-C4'-P energy: -73.572 tors. eta vs tors. theta energy: -179.573 Dist. restrs. and SS energy: 1.660 (S_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: 483 Temperature: 1.200000 Total energy: -1605.080497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.080497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.113417 (E_RNA) where: Base-Base interactions energy: -1056.707 where: short stacking energy: -433.380 Base-Backbone interact. energy: 1.059 local terms energy: -556.465989 where: bonds (distance) C4'-P energy: -96.250 bonds (distance) P-C4' energy: -120.632 flat angles C4'-P-C4' energy: -132.820 flat angles P-C4'-P energy: -96.331 tors. eta vs tors. theta energy: -110.432 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1428.661431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.661431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.065659 (E_RNA) where: Base-Base interactions energy: -918.864 where: short stacking energy: -393.841 Base-Backbone interact. energy: 5.553 local terms energy: -518.754711 where: bonds (distance) C4'-P energy: -109.042 bonds (distance) P-C4' energy: -100.499 flat angles C4'-P-C4' energy: -138.734 flat angles P-C4'-P energy: -80.336 tors. eta vs tors. theta energy: -90.144 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1438.251800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.251800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.528083 (E_RNA) where: Base-Base interactions energy: -920.911 where: short stacking energy: -410.907 Base-Backbone interact. energy: -0.741 local terms energy: -520.875924 where: bonds (distance) C4'-P energy: -116.412 bonds (distance) P-C4' energy: -118.295 flat angles C4'-P-C4' energy: -111.292 flat angles P-C4'-P energy: -73.824 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1381.769912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.769912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.849798 (E_RNA) where: Base-Base interactions energy: -909.816 where: short stacking energy: -379.204 Base-Backbone interact. energy: 0.826 local terms energy: -479.859909 where: bonds (distance) C4'-P energy: -86.625 bonds (distance) P-C4' energy: -108.450 flat angles C4'-P-C4' energy: -124.945 flat angles P-C4'-P energy: -70.896 tors. eta vs tors. theta energy: -88.945 Dist. restrs. and SS energy: 7.080 (S_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: 484 Temperature: 0.900000 Total energy: -2509.474606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.474606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.483948 (E_RNA) where: Base-Base interactions energy: -1704.293 where: short stacking energy: -725.708 Base-Backbone interact. energy: -9.148 local terms energy: -799.042459 where: bonds (distance) C4'-P energy: -136.762 bonds (distance) P-C4' energy: -144.278 flat angles C4'-P-C4' energy: -163.143 flat angles P-C4'-P energy: -112.120 tors. eta vs tors. theta energy: -242.740 Dist. restrs. and SS energy: 3.009 (S_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: -2363.686655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.686655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.381452 (E_RNA) where: Base-Base interactions energy: -1648.734 where: short stacking energy: -656.664 Base-Backbone interact. energy: -1.156 local terms energy: -721.490860 where: bonds (distance) C4'-P energy: -138.563 bonds (distance) P-C4' energy: -139.084 flat angles C4'-P-C4' energy: -148.451 flat angles P-C4'-P energy: -95.360 tors. eta vs tors. theta energy: -200.033 Dist. restrs. and SS energy: 7.695 (S_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: 484 Temperature: 1.000000 Total energy: -2241.021884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.021884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.564412 (E_RNA) where: Base-Base interactions energy: -1507.494 where: short stacking energy: -658.571 Base-Backbone interact. energy: -3.159 local terms energy: -743.912086 where: bonds (distance) C4'-P energy: -130.963 bonds (distance) P-C4' energy: -118.867 flat angles C4'-P-C4' energy: -167.507 flat angles P-C4'-P energy: -115.963 tors. eta vs tors. theta energy: -210.612 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2159.263032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.263032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.563162 (E_RNA) where: Base-Base interactions energy: -1465.710 where: short stacking energy: -636.600 Base-Backbone interact. energy: -1.749 local terms energy: -696.105025 where: bonds (distance) C4'-P energy: -130.979 bonds (distance) P-C4' energy: -131.568 flat angles C4'-P-C4' energy: -149.212 flat angles P-C4'-P energy: -97.042 tors. eta vs tors. theta energy: -187.305 Dist. restrs. and SS energy: 4.300 (S_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: 484 Temperature: 1.100000 Total energy: -2008.979108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.979108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.099498 (E_RNA) where: Base-Base interactions energy: -1357.669 where: short stacking energy: -609.470 Base-Backbone interact. energy: -0.797 local terms energy: -658.633255 where: bonds (distance) C4'-P energy: -126.610 bonds (distance) P-C4' energy: -118.548 flat angles C4'-P-C4' energy: -139.960 flat angles P-C4'-P energy: -92.496 tors. eta vs tors. theta energy: -181.019 Dist. restrs. and SS energy: 8.120 (S_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: 484 Temperature: 1.150000 Total energy: -1881.992699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.992699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.112355 (E_RNA) where: Base-Base interactions energy: -1266.164 where: short stacking energy: -544.382 Base-Backbone interact. energy: 3.486 local terms energy: -622.434779 where: bonds (distance) C4'-P energy: -108.407 bonds (distance) P-C4' energy: -133.257 flat angles C4'-P-C4' energy: -121.777 flat angles P-C4'-P energy: -96.944 tors. eta vs tors. theta energy: -162.049 Dist. restrs. and SS energy: 3.120 (S_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: 484 Temperature: 1.200000 Total energy: -1597.319126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.319126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.839004 (E_RNA) where: Base-Base interactions energy: -1049.225 where: short stacking energy: -427.817 Base-Backbone interact. energy: -3.300 local terms energy: -553.313899 where: bonds (distance) C4'-P energy: -130.788 bonds (distance) P-C4' energy: -125.208 flat angles C4'-P-C4' energy: -106.223 flat angles P-C4'-P energy: -86.790 tors. eta vs tors. theta energy: -104.306 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1432.184093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.184093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.479109 (E_RNA) where: Base-Base interactions energy: -922.864 where: short stacking energy: -408.017 Base-Backbone interact. energy: 0.375 local terms energy: -519.990364 where: bonds (distance) C4'-P energy: -120.827 bonds (distance) P-C4' energy: -113.075 flat angles C4'-P-C4' energy: -114.244 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -108.538 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1395.165124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.165124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.152018 (E_RNA) where: Base-Base interactions energy: -913.487 where: short stacking energy: -399.330 Base-Backbone interact. energy: -1.259 local terms energy: -487.406119 where: bonds (distance) C4'-P energy: -103.405 bonds (distance) P-C4' energy: -98.833 flat angles C4'-P-C4' energy: -124.252 flat angles P-C4'-P energy: -76.894 tors. eta vs tors. theta energy: -84.022 Dist. restrs. and SS energy: 6.987 (S_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: 484 Temperature: 1.350000 Total energy: -1300.187609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.187609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.216619 (E_RNA) where: Base-Base interactions energy: -814.053 where: short stacking energy: -361.327 Base-Backbone interact. energy: 2.513 local terms energy: -505.676680 where: bonds (distance) C4'-P energy: -110.678 bonds (distance) P-C4' energy: -128.392 flat angles C4'-P-C4' energy: -117.507 flat angles P-C4'-P energy: -71.828 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: 17.029 (S_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: 485 Temperature: 0.900000 Total energy: -2509.324820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.324820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.206554 (E_RNA) where: Base-Base interactions energy: -1731.600 where: short stacking energy: -719.872 Base-Backbone interact. energy: -6.868 local terms energy: -775.739525 where: bonds (distance) C4'-P energy: -146.636 bonds (distance) P-C4' energy: -140.705 flat angles C4'-P-C4' energy: -153.460 flat angles P-C4'-P energy: -106.039 tors. eta vs tors. theta energy: -228.899 Dist. restrs. and SS energy: 4.882 (S_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: -2369.784638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.784638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.495113 (E_RNA) where: Base-Base interactions energy: -1651.770 where: short stacking energy: -657.094 Base-Backbone interact. energy: -4.353 local terms energy: -722.371515 where: bonds (distance) C4'-P energy: -136.169 bonds (distance) P-C4' energy: -134.563 flat angles C4'-P-C4' energy: -159.800 flat angles P-C4'-P energy: -88.000 tors. eta vs tors. theta energy: -203.840 Dist. restrs. and SS energy: 8.710 (S_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: 485 Temperature: 1.000000 Total energy: -2260.732728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.732728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.018286 (E_RNA) where: Base-Base interactions energy: -1523.929 where: short stacking energy: -633.385 Base-Backbone interact. energy: -4.098 local terms energy: -742.991271 where: bonds (distance) C4'-P energy: -143.784 bonds (distance) P-C4' energy: -125.140 flat angles C4'-P-C4' energy: -161.262 flat angles P-C4'-P energy: -105.907 tors. eta vs tors. theta energy: -206.899 Dist. restrs. and SS energy: 10.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2128.315627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.315627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.682476 (E_RNA) where: Base-Base interactions energy: -1440.462 where: short stacking energy: -622.519 Base-Backbone interact. energy: -2.930 local terms energy: -691.290264 where: bonds (distance) C4'-P energy: -135.597 bonds (distance) P-C4' energy: -123.776 flat angles C4'-P-C4' energy: -148.081 flat angles P-C4'-P energy: -94.232 tors. eta vs tors. theta energy: -189.604 Dist. restrs. and SS energy: 6.367 (S_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: 485 Temperature: 1.100000 Total energy: -2018.870358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.870358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.686646 (E_RNA) where: Base-Base interactions energy: -1318.429 where: short stacking energy: -568.306 Base-Backbone interact. energy: 4.068 local terms energy: -707.326263 where: bonds (distance) C4'-P energy: -142.708 bonds (distance) P-C4' energy: -128.826 flat angles C4'-P-C4' energy: -154.985 flat angles P-C4'-P energy: -103.686 tors. eta vs tors. theta energy: -177.121 Dist. restrs. and SS energy: 2.816 (S_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: 485 Temperature: 1.150000 Total energy: -1890.829453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.829453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.245465 (E_RNA) where: Base-Base interactions energy: -1282.844 where: short stacking energy: -545.363 Base-Backbone interact. energy: -1.123 local terms energy: -609.278335 where: bonds (distance) C4'-P energy: -101.984 bonds (distance) P-C4' energy: -133.706 flat angles C4'-P-C4' energy: -119.591 flat angles P-C4'-P energy: -91.412 tors. eta vs tors. theta energy: -162.586 Dist. restrs. and SS energy: 2.416 (S_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: 485 Temperature: 1.200000 Total energy: -1589.533037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.533037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.460045 (E_RNA) where: Base-Base interactions energy: -1051.004 where: short stacking energy: -406.382 Base-Backbone interact. energy: 0.516 local terms energy: -545.971278 where: bonds (distance) C4'-P energy: -122.045 bonds (distance) P-C4' energy: -134.339 flat angles C4'-P-C4' energy: -114.848 flat angles P-C4'-P energy: -74.964 tors. eta vs tors. theta energy: -99.774 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1448.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.711536 (E_RNA) where: Base-Base interactions energy: -949.069 where: short stacking energy: -403.289 Base-Backbone interact. energy: -2.948 local terms energy: -506.694111 where: bonds (distance) C4'-P energy: -108.230 bonds (distance) P-C4' energy: -108.102 flat angles C4'-P-C4' energy: -114.471 flat angles P-C4'-P energy: -83.758 tors. eta vs tors. theta energy: -92.133 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1398.453729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.453729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.020729 (E_RNA) where: Base-Base interactions energy: -916.351 where: short stacking energy: -391.982 Base-Backbone interact. energy: -0.742 local terms energy: -487.927513 where: bonds (distance) C4'-P energy: -100.946 bonds (distance) P-C4' energy: -136.881 flat angles C4'-P-C4' energy: -108.787 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: 6.567 (S_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: 485 Temperature: 1.350000 Total energy: -1282.881492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.881492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.815929 (E_RNA) where: Base-Base interactions energy: -858.408 where: short stacking energy: -367.120 Base-Backbone interact. energy: 0.512 local terms energy: -443.920419 where: bonds (distance) C4'-P energy: -114.952 bonds (distance) P-C4' energy: -104.818 flat angles C4'-P-C4' energy: -91.211 flat angles P-C4'-P energy: -73.123 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 18.934 (S_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: 486 Temperature: 0.900000 Total energy: -2515.794168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.794168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.676488 (E_RNA) where: Base-Base interactions energy: -1732.009 where: short stacking energy: -716.245 Base-Backbone interact. energy: -4.069 local terms energy: -782.598979 where: bonds (distance) C4'-P energy: -143.182 bonds (distance) P-C4' energy: -142.667 flat angles C4'-P-C4' energy: -153.398 flat angles P-C4'-P energy: -110.332 tors. eta vs tors. theta energy: -233.019 Dist. restrs. and SS energy: 2.882 (S_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: -2364.919804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.919804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.959868 (E_RNA) where: Base-Base interactions energy: -1646.275 where: short stacking energy: -665.410 Base-Backbone interact. energy: -1.923 local terms energy: -726.762233 where: bonds (distance) C4'-P energy: -121.404 bonds (distance) P-C4' energy: -133.992 flat angles C4'-P-C4' energy: -158.528 flat angles P-C4'-P energy: -101.377 tors. eta vs tors. theta energy: -211.461 Dist. restrs. and SS energy: 10.040 (S_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: 486 Temperature: 1.000000 Total energy: -2237.936303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.936303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.050439 (E_RNA) where: Base-Base interactions energy: -1518.671 where: short stacking energy: -673.061 Base-Backbone interact. energy: -3.115 local terms energy: -728.264937 where: bonds (distance) C4'-P energy: -124.495 bonds (distance) P-C4' energy: -148.270 flat angles C4'-P-C4' energy: -156.661 flat angles P-C4'-P energy: -90.965 tors. eta vs tors. theta energy: -207.874 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2128.879585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.879585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.373517 (E_RNA) where: Base-Base interactions energy: -1464.765 where: short stacking energy: -594.453 Base-Backbone interact. energy: -0.959 local terms energy: -668.650119 where: bonds (distance) C4'-P energy: -126.250 bonds (distance) P-C4' energy: -121.923 flat angles C4'-P-C4' energy: -146.798 flat angles P-C4'-P energy: -100.430 tors. eta vs tors. theta energy: -173.248 Dist. restrs. and SS energy: 5.494 (S_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: 486 Temperature: 1.100000 Total energy: -2113.454345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.454345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.539757 (E_RNA) where: Base-Base interactions energy: -1406.477 where: short stacking energy: -610.595 Base-Backbone interact. energy: -2.482 local terms energy: -705.580883 where: bonds (distance) C4'-P energy: -134.294 bonds (distance) P-C4' energy: -134.155 flat angles C4'-P-C4' energy: -152.562 flat angles P-C4'-P energy: -101.927 tors. eta vs tors. theta energy: -182.643 Dist. restrs. and SS energy: 1.085 (S_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: 486 Temperature: 1.150000 Total energy: -1840.320048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.320048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.110198 (E_RNA) where: Base-Base interactions energy: -1257.379 where: short stacking energy: -516.634 Base-Backbone interact. energy: -0.875 local terms energy: -584.855753 where: bonds (distance) C4'-P energy: -113.657 bonds (distance) P-C4' energy: -106.009 flat angles C4'-P-C4' energy: -128.929 flat angles P-C4'-P energy: -77.505 tors. eta vs tors. theta energy: -158.755 Dist. restrs. and SS energy: 2.790 (S_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: 486 Temperature: 1.200000 Total energy: -1589.888706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.888706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.394517 (E_RNA) where: Base-Base interactions energy: -1059.518 where: short stacking energy: -445.259 Base-Backbone interact. energy: -3.040 local terms energy: -537.836270 where: bonds (distance) C4'-P energy: -112.273 bonds (distance) P-C4' energy: -109.379 flat angles C4'-P-C4' energy: -125.098 flat angles P-C4'-P energy: -83.240 tors. eta vs tors. theta energy: -107.847 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1486.660140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.660140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.188083 (E_RNA) where: Base-Base interactions energy: -969.995 where: short stacking energy: -430.907 Base-Backbone interact. energy: -1.611 local terms energy: -522.582239 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -138.593 flat angles C4'-P-C4' energy: -115.630 flat angles P-C4'-P energy: -87.473 tors. eta vs tors. theta energy: -102.203 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1428.989595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.989595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.479860 (E_RNA) where: Base-Base interactions energy: -955.155 where: short stacking energy: -393.326 Base-Backbone interact. energy: 1.319 local terms energy: -477.643527 where: bonds (distance) C4'-P energy: -95.135 bonds (distance) P-C4' energy: -102.748 flat angles C4'-P-C4' energy: -123.454 flat angles P-C4'-P energy: -63.741 tors. eta vs tors. theta energy: -92.566 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1300.088396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.088396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.959937 (E_RNA) where: Base-Base interactions energy: -850.375 where: short stacking energy: -350.028 Base-Backbone interact. energy: -1.914 local terms energy: -455.670964 where: bonds (distance) C4'-P energy: -107.161 bonds (distance) P-C4' energy: -108.460 flat angles C4'-P-C4' energy: -109.834 flat angles P-C4'-P energy: -66.655 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 7.872 (S_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: 487 Temperature: 0.900000 Total energy: -2494.052384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.052384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.393546 (E_RNA) where: Base-Base interactions energy: -1705.581 where: short stacking energy: -732.669 Base-Backbone interact. energy: -5.379 local terms energy: -784.433675 where: bonds (distance) C4'-P energy: -149.304 bonds (distance) P-C4' energy: -141.973 flat angles C4'-P-C4' energy: -158.833 flat angles P-C4'-P energy: -112.804 tors. eta vs tors. theta energy: -221.519 Dist. restrs. and SS energy: 1.341 (S_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: -2331.192865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.192865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.966162 (E_RNA) where: Base-Base interactions energy: -1612.250 where: short stacking energy: -657.137 Base-Backbone interact. energy: -1.533 local terms energy: -726.182419 where: bonds (distance) C4'-P energy: -126.048 bonds (distance) P-C4' energy: -126.918 flat angles C4'-P-C4' energy: -166.140 flat angles P-C4'-P energy: -108.021 tors. eta vs tors. theta energy: -199.054 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2239.571949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.571949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.712124 (E_RNA) where: Base-Base interactions energy: -1537.189 where: short stacking energy: -667.938 Base-Backbone interact. energy: 1.521 local terms energy: -715.043235 where: bonds (distance) C4'-P energy: -128.690 bonds (distance) P-C4' energy: -139.117 flat angles C4'-P-C4' energy: -150.854 flat angles P-C4'-P energy: -93.157 tors. eta vs tors. theta energy: -203.226 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2116.787589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.787589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.642442 (E_RNA) where: Base-Base interactions energy: -1472.864 where: short stacking energy: -606.944 Base-Backbone interact. energy: -3.450 local terms energy: -645.328327 where: bonds (distance) C4'-P energy: -112.333 bonds (distance) P-C4' energy: -135.525 flat angles C4'-P-C4' energy: -137.882 flat angles P-C4'-P energy: -90.752 tors. eta vs tors. theta energy: -168.835 Dist. restrs. and SS energy: 4.855 (S_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: 487 Temperature: 1.100000 Total energy: -2062.610409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.610409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.504436 (E_RNA) where: Base-Base interactions energy: -1395.030 where: short stacking energy: -598.115 Base-Backbone interact. energy: -0.774 local terms energy: -667.701092 where: bonds (distance) C4'-P energy: -122.196 bonds (distance) P-C4' energy: -121.444 flat angles C4'-P-C4' energy: -146.232 flat angles P-C4'-P energy: -97.160 tors. eta vs tors. theta energy: -180.669 Dist. restrs. and SS energy: 0.894 (S_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: 487 Temperature: 1.150000 Total energy: -1827.954640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.954640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.034469 (E_RNA) where: Base-Base interactions energy: -1237.963 where: short stacking energy: -535.267 Base-Backbone interact. energy: -5.555 local terms energy: -587.516328 where: bonds (distance) C4'-P energy: -102.133 bonds (distance) P-C4' energy: -108.698 flat angles C4'-P-C4' energy: -141.343 flat angles P-C4'-P energy: -92.920 tors. eta vs tors. theta energy: -142.422 Dist. restrs. and SS energy: 3.080 (S_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: 487 Temperature: 1.200000 Total energy: -1643.171079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.171079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.259363 (E_RNA) where: Base-Base interactions energy: -1094.205 where: short stacking energy: -461.705 Base-Backbone interact. energy: 3.988 local terms energy: -560.042067 where: bonds (distance) C4'-P energy: -119.740 bonds (distance) P-C4' energy: -120.570 flat angles C4'-P-C4' energy: -127.894 flat angles P-C4'-P energy: -93.634 tors. eta vs tors. theta energy: -98.205 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1509.278158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.278158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.955936 (E_RNA) where: Base-Base interactions energy: -1013.380 where: short stacking energy: -429.337 Base-Backbone interact. energy: 0.110 local terms energy: -499.685789 where: bonds (distance) C4'-P energy: -114.936 bonds (distance) P-C4' energy: -98.049 flat angles C4'-P-C4' energy: -115.355 flat angles P-C4'-P energy: -71.665 tors. eta vs tors. theta energy: -99.681 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1425.558033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.558033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.822457 (E_RNA) where: Base-Base interactions energy: -917.400 where: short stacking energy: -395.136 Base-Backbone interact. energy: 2.847 local terms energy: -515.270070 where: bonds (distance) C4'-P energy: -110.293 bonds (distance) P-C4' energy: -128.242 flat angles C4'-P-C4' energy: -96.257 flat angles P-C4'-P energy: -86.781 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1300.282375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.282375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.860216 (E_RNA) where: Base-Base interactions energy: -854.657 where: short stacking energy: -334.637 Base-Backbone interact. energy: -1.772 local terms energy: -451.431916 where: bonds (distance) C4'-P energy: -112.951 bonds (distance) P-C4' energy: -95.856 flat angles C4'-P-C4' energy: -107.366 flat angles P-C4'-P energy: -78.071 tors. eta vs tors. theta energy: -57.187 Dist. restrs. and SS energy: 7.578 (S_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: 488 Temperature: 0.900000 Total energy: -2500.034304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.034304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.267686 (E_RNA) where: Base-Base interactions energy: -1692.578 where: short stacking energy: -715.503 Base-Backbone interact. energy: -10.811 local terms energy: -799.879248 where: bonds (distance) C4'-P energy: -141.431 bonds (distance) P-C4' energy: -143.828 flat angles C4'-P-C4' energy: -163.456 flat angles P-C4'-P energy: -115.442 tors. eta vs tors. theta energy: -235.723 Dist. restrs. and SS energy: 3.233 (S_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: -2327.276379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.276379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.539602 (E_RNA) where: Base-Base interactions energy: -1607.317 where: short stacking energy: -639.129 Base-Backbone interact. energy: -1.879 local terms energy: -727.343131 where: bonds (distance) C4'-P energy: -137.026 bonds (distance) P-C4' energy: -141.042 flat angles C4'-P-C4' energy: -154.196 flat angles P-C4'-P energy: -97.375 tors. eta vs tors. theta energy: -197.704 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2240.720837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.720837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.218100 (E_RNA) where: Base-Base interactions energy: -1537.479 where: short stacking energy: -655.985 Base-Backbone interact. energy: -2.450 local terms energy: -712.290058 where: bonds (distance) C4'-P energy: -113.750 bonds (distance) P-C4' energy: -136.263 flat angles C4'-P-C4' energy: -151.460 flat angles P-C4'-P energy: -107.378 tors. eta vs tors. theta energy: -203.440 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2152.569718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.569718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.360047 (E_RNA) where: Base-Base interactions energy: -1477.707 where: short stacking energy: -598.067 Base-Backbone interact. energy: -2.518 local terms energy: -676.134659 where: bonds (distance) C4'-P energy: -122.180 bonds (distance) P-C4' energy: -130.531 flat angles C4'-P-C4' energy: -148.501 flat angles P-C4'-P energy: -95.299 tors. eta vs tors. theta energy: -179.624 Dist. restrs. and SS energy: 3.790 (S_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: 488 Temperature: 1.100000 Total energy: -1966.418970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.418970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.106187 (E_RNA) where: Base-Base interactions energy: -1310.907 where: short stacking energy: -550.349 Base-Backbone interact. energy: -5.083 local terms energy: -655.116290 where: bonds (distance) C4'-P energy: -123.456 bonds (distance) P-C4' energy: -122.716 flat angles C4'-P-C4' energy: -137.380 flat angles P-C4'-P energy: -101.353 tors. eta vs tors. theta energy: -170.211 Dist. restrs. and SS energy: 4.687 (S_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: 488 Temperature: 1.150000 Total energy: -1806.786780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.786780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.610258 (E_RNA) where: Base-Base interactions energy: -1193.338 where: short stacking energy: -524.786 Base-Backbone interact. energy: -4.739 local terms energy: -612.533173 where: bonds (distance) C4'-P energy: -117.126 bonds (distance) P-C4' energy: -122.393 flat angles C4'-P-C4' energy: -134.188 flat angles P-C4'-P energy: -79.481 tors. eta vs tors. theta energy: -159.345 Dist. restrs. and SS energy: 3.823 (S_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: 488 Temperature: 1.200000 Total energy: -1649.721407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.721407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.199925 (E_RNA) where: Base-Base interactions energy: -1097.216 where: short stacking energy: -454.051 Base-Backbone interact. energy: -2.882 local terms energy: -560.101302 where: bonds (distance) C4'-P energy: -113.433 bonds (distance) P-C4' energy: -131.327 flat angles C4'-P-C4' energy: -117.349 flat angles P-C4'-P energy: -77.231 tors. eta vs tors. theta energy: -120.761 Dist. restrs. and SS energy: 10.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1551.538056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.538056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.034162 (E_RNA) where: Base-Base interactions energy: -994.263 where: short stacking energy: -420.760 Base-Backbone interact. energy: -1.876 local terms energy: -557.895569 where: bonds (distance) C4'-P energy: -119.807 bonds (distance) P-C4' energy: -131.239 flat angles C4'-P-C4' energy: -132.826 flat angles P-C4'-P energy: -69.561 tors. eta vs tors. theta energy: -104.462 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1431.605185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.605185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.573846 (E_RNA) where: Base-Base interactions energy: -942.417 where: short stacking energy: -407.878 Base-Backbone interact. energy: -0.313 local terms energy: -491.843261 where: bonds (distance) C4'-P energy: -111.632 bonds (distance) P-C4' energy: -89.961 flat angles C4'-P-C4' energy: -114.668 flat angles P-C4'-P energy: -82.042 tors. eta vs tors. theta energy: -93.540 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1343.807492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.807492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.617380 (E_RNA) where: Base-Base interactions energy: -887.215 where: short stacking energy: -364.573 Base-Backbone interact. energy: 1.565 local terms energy: -463.967644 where: bonds (distance) C4'-P energy: -98.081 bonds (distance) P-C4' energy: -104.789 flat angles C4'-P-C4' energy: -115.263 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 5.810 (S_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: 489 Temperature: 0.900000 Total energy: -2479.332867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.332867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.268283 (E_RNA) where: Base-Base interactions energy: -1727.335 where: short stacking energy: -709.764 Base-Backbone interact. energy: -5.064 local terms energy: -748.869311 where: bonds (distance) C4'-P energy: -136.350 bonds (distance) P-C4' energy: -131.333 flat angles C4'-P-C4' energy: -157.753 flat angles P-C4'-P energy: -105.197 tors. eta vs tors. theta energy: -218.236 Dist. restrs. and SS energy: 1.935 (S_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: -2330.623966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.623966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.358556 (E_RNA) where: Base-Base interactions energy: -1625.667 where: short stacking energy: -667.428 Base-Backbone interact. energy: -1.360 local terms energy: -714.331774 where: bonds (distance) C4'-P energy: -147.132 bonds (distance) P-C4' energy: -130.950 flat angles C4'-P-C4' energy: -142.924 flat angles P-C4'-P energy: -101.046 tors. eta vs tors. theta energy: -192.280 Dist. restrs. and SS energy: 10.735 (S_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: 489 Temperature: 1.000000 Total energy: -2229.377855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.377855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.515703 (E_RNA) where: Base-Base interactions energy: -1510.665 where: short stacking energy: -654.370 Base-Backbone interact. energy: 0.539 local terms energy: -731.390046 where: bonds (distance) C4'-P energy: -126.151 bonds (distance) P-C4' energy: -141.528 flat angles C4'-P-C4' energy: -154.891 flat angles P-C4'-P energy: -105.727 tors. eta vs tors. theta energy: -203.093 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2189.236455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.236455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.354744 (E_RNA) where: Base-Base interactions energy: -1528.298 where: short stacking energy: -628.190 Base-Backbone interact. energy: -2.115 local terms energy: -662.941576 where: bonds (distance) C4'-P energy: -119.865 bonds (distance) P-C4' energy: -121.088 flat angles C4'-P-C4' energy: -132.740 flat angles P-C4'-P energy: -104.922 tors. eta vs tors. theta energy: -184.327 Dist. restrs. and SS energy: 4.118 (S_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: 489 Temperature: 1.100000 Total energy: -2014.059247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.059247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.240445 (E_RNA) where: Base-Base interactions energy: -1369.461 where: short stacking energy: -582.691 Base-Backbone interact. energy: 7.091 local terms energy: -652.870868 where: bonds (distance) C4'-P energy: -120.806 bonds (distance) P-C4' energy: -112.730 flat angles C4'-P-C4' energy: -143.190 flat angles P-C4'-P energy: -99.487 tors. eta vs tors. theta energy: -176.658 Dist. restrs. and SS energy: 1.181 (S_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: 489 Temperature: 1.150000 Total energy: -1821.612119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.612119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.245533 (E_RNA) where: Base-Base interactions energy: -1215.387 where: short stacking energy: -511.084 Base-Backbone interact. energy: -0.083 local terms energy: -609.776148 where: bonds (distance) C4'-P energy: -102.359 bonds (distance) P-C4' energy: -120.988 flat angles C4'-P-C4' energy: -134.700 flat angles P-C4'-P energy: -91.741 tors. eta vs tors. theta energy: -159.988 Dist. restrs. and SS energy: 3.633 (S_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: 489 Temperature: 1.200000 Total energy: -1606.024515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.024515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.122659 (E_RNA) where: Base-Base interactions energy: -1039.981 where: short stacking energy: -455.763 Base-Backbone interact. energy: -3.526 local terms energy: -573.615379 where: bonds (distance) C4'-P energy: -120.211 bonds (distance) P-C4' energy: -122.338 flat angles C4'-P-C4' energy: -122.565 flat angles P-C4'-P energy: -88.269 tors. eta vs tors. theta energy: -120.232 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1497.398832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.398832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.112451 (E_RNA) where: Base-Base interactions energy: -974.107 where: short stacking energy: -408.488 Base-Backbone interact. energy: -2.290 local terms energy: -525.714631 where: bonds (distance) C4'-P energy: -110.933 bonds (distance) P-C4' energy: -107.911 flat angles C4'-P-C4' energy: -120.820 flat angles P-C4'-P energy: -77.091 tors. eta vs tors. theta energy: -108.960 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1344.915680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.915680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.515958 (E_RNA) where: Base-Base interactions energy: -882.591 where: short stacking energy: -365.254 Base-Backbone interact. energy: 2.076 local terms energy: -471.000757 where: bonds (distance) C4'-P energy: -96.972 bonds (distance) P-C4' energy: -105.338 flat angles C4'-P-C4' energy: -121.436 flat angles P-C4'-P energy: -68.929 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 6.600 (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: 489 Temperature: 1.350000 Total energy: -1280.126247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.126247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.426943 (E_RNA) where: Base-Base interactions energy: -836.164 where: short stacking energy: -345.522 Base-Backbone interact. energy: 0.156 local terms energy: -451.419204 where: bonds (distance) C4'-P energy: -102.426 bonds (distance) P-C4' energy: -98.497 flat angles C4'-P-C4' energy: -116.500 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 7.301 (S_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: 490 Temperature: 0.900000 Total energy: -2495.532694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.532694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.232889 (E_RNA) where: Base-Base interactions energy: -1710.773 where: short stacking energy: -714.946 Base-Backbone interact. energy: -12.036 local terms energy: -776.423429 where: bonds (distance) C4'-P energy: -126.167 bonds (distance) P-C4' energy: -132.409 flat angles C4'-P-C4' energy: -164.215 flat angles P-C4'-P energy: -114.300 tors. eta vs tors. theta energy: -239.332 Dist. restrs. and SS energy: 3.700 (S_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: 490 Temperature: 0.950000 Total energy: -2335.359825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.359825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.139978 (E_RNA) where: Base-Base interactions energy: -1617.846 where: short stacking energy: -656.400 Base-Backbone interact. energy: -6.510 local terms energy: -719.783594 where: bonds (distance) C4'-P energy: -117.464 bonds (distance) P-C4' energy: -137.033 flat angles C4'-P-C4' energy: -157.808 flat angles P-C4'-P energy: -104.837 tors. eta vs tors. theta energy: -202.642 Dist. restrs. and SS energy: 8.780 (S_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: 490 Temperature: 1.000000 Total energy: -2224.456831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.456831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.036611 (E_RNA) where: Base-Base interactions energy: -1486.255 where: short stacking energy: -634.769 Base-Backbone interact. energy: -4.840 local terms energy: -745.941905 where: bonds (distance) C4'-P energy: -146.688 bonds (distance) P-C4' energy: -127.423 flat angles C4'-P-C4' energy: -164.767 flat angles P-C4'-P energy: -99.039 tors. eta vs tors. theta energy: -208.026 Dist. restrs. and SS energy: 12.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2175.356739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.356739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.300079 (E_RNA) where: Base-Base interactions energy: -1450.699 where: short stacking energy: -625.590 Base-Backbone interact. energy: -4.371 local terms energy: -724.230370 where: bonds (distance) C4'-P energy: -127.475 bonds (distance) P-C4' energy: -145.899 flat angles C4'-P-C4' energy: -164.161 flat angles P-C4'-P energy: -93.475 tors. eta vs tors. theta energy: -193.221 Dist. restrs. and SS energy: 3.943 (S_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: 490 Temperature: 1.100000 Total energy: -2033.613465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.613465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.486248 (E_RNA) where: Base-Base interactions energy: -1362.737 where: short stacking energy: -581.850 Base-Backbone interact. energy: -2.545 local terms energy: -670.203655 where: bonds (distance) C4'-P energy: -133.384 bonds (distance) P-C4' energy: -123.511 flat angles C4'-P-C4' energy: -145.189 flat angles P-C4'-P energy: -95.785 tors. eta vs tors. theta energy: -172.335 Dist. restrs. and SS energy: 1.873 (S_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: 490 Temperature: 1.150000 Total energy: -1822.591447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.591447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.433988 (E_RNA) where: Base-Base interactions energy: -1236.336 where: short stacking energy: -519.292 Base-Backbone interact. energy: -4.404 local terms energy: -588.693789 where: bonds (distance) C4'-P energy: -119.584 bonds (distance) P-C4' energy: -109.311 flat angles C4'-P-C4' energy: -132.489 flat angles P-C4'-P energy: -94.885 tors. eta vs tors. theta energy: -132.425 Dist. restrs. and SS energy: 6.843 (S_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: 490 Temperature: 1.200000 Total energy: -1609.417253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.417253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.897528 (E_RNA) where: Base-Base interactions energy: -1017.928 where: short stacking energy: -472.123 Base-Backbone interact. energy: -3.769 local terms energy: -598.201009 where: bonds (distance) C4'-P energy: -120.549 bonds (distance) P-C4' energy: -130.871 flat angles C4'-P-C4' energy: -119.412 flat angles P-C4'-P energy: -92.185 tors. eta vs tors. theta energy: -135.185 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1473.611830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.611830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.661478 (E_RNA) where: Base-Base interactions energy: -973.254 where: short stacking energy: -415.114 Base-Backbone interact. energy: -0.319 local terms energy: -506.088802 where: bonds (distance) C4'-P energy: -116.047 bonds (distance) P-C4' energy: -113.029 flat angles C4'-P-C4' energy: -110.445 flat angles P-C4'-P energy: -69.066 tors. eta vs tors. theta energy: -97.502 Dist. restrs. and SS energy: 6.050 (S_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: 490 Temperature: 1.300000 Total energy: -1398.000984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.000984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.443265 (E_RNA) where: Base-Base interactions energy: -902.206 where: short stacking energy: -352.526 Base-Backbone interact. energy: -2.988 local terms energy: -495.248721 where: bonds (distance) C4'-P energy: -103.910 bonds (distance) P-C4' energy: -113.587 flat angles C4'-P-C4' energy: -121.113 flat angles P-C4'-P energy: -71.081 tors. eta vs tors. theta energy: -85.557 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1224.833611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.833611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.127814 (E_RNA) where: Base-Base interactions energy: -810.081 where: short stacking energy: -331.619 Base-Backbone interact. energy: -0.317 local terms energy: -424.730372 where: bonds (distance) C4'-P energy: -100.597 bonds (distance) P-C4' energy: -93.079 flat angles C4'-P-C4' energy: -115.842 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 10.294 (S_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: 491 Temperature: 0.900000 Total energy: -2502.332967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.332967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.222798 (E_RNA) where: Base-Base interactions energy: -1720.519 where: short stacking energy: -720.447 Base-Backbone interact. energy: -11.977 local terms energy: -772.726585 where: bonds (distance) C4'-P energy: -147.463 bonds (distance) P-C4' energy: -132.831 flat angles C4'-P-C4' energy: -156.228 flat angles P-C4'-P energy: -104.288 tors. eta vs tors. theta energy: -231.916 Dist. restrs. and SS energy: 2.890 (S_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: 491 Temperature: 0.950000 Total energy: -2354.475457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.475457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.606888 (E_RNA) where: Base-Base interactions energy: -1650.052 where: short stacking energy: -675.512 Base-Backbone interact. energy: 4.235 local terms energy: -719.790273 where: bonds (distance) C4'-P energy: -129.036 bonds (distance) P-C4' energy: -137.610 flat angles C4'-P-C4' energy: -152.910 flat angles P-C4'-P energy: -95.930 tors. eta vs tors. theta energy: -204.305 Dist. restrs. and SS energy: 11.131 (S_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: 491 Temperature: 1.000000 Total energy: -2274.488065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.488065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.685445 (E_RNA) where: Base-Base interactions energy: -1543.228 where: short stacking energy: -665.304 Base-Backbone interact. energy: -1.160 local terms energy: -742.296733 where: bonds (distance) C4'-P energy: -131.418 bonds (distance) P-C4' energy: -149.703 flat angles C4'-P-C4' energy: -152.000 flat angles P-C4'-P energy: -104.259 tors. eta vs tors. theta energy: -204.917 Dist. restrs. and SS energy: 12.197 (S_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: 491 Temperature: 1.050000 Total energy: -2187.180823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.180823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.157446 (E_RNA) where: Base-Base interactions energy: -1487.293 where: short stacking energy: -648.721 Base-Backbone interact. energy: -1.955 local terms energy: -700.909901 where: bonds (distance) C4'-P energy: -129.786 bonds (distance) P-C4' energy: -124.615 flat angles C4'-P-C4' energy: -143.900 flat angles P-C4'-P energy: -101.339 tors. eta vs tors. theta energy: -201.270 Dist. restrs. and SS energy: 2.977 (S_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: 491 Temperature: 1.100000 Total energy: -2012.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.667989 (E_RNA) where: Base-Base interactions energy: -1376.076 where: short stacking energy: -580.924 Base-Backbone interact. energy: -1.221 local terms energy: -637.371645 where: bonds (distance) C4'-P energy: -115.422 bonds (distance) P-C4' energy: -120.913 flat angles C4'-P-C4' energy: -138.019 flat angles P-C4'-P energy: -89.128 tors. eta vs tors. theta energy: -173.889 Dist. restrs. and SS energy: 2.250 (S_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: 491 Temperature: 1.150000 Total energy: -1794.596469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.596469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.494124 (E_RNA) where: Base-Base interactions energy: -1205.989 where: short stacking energy: -528.289 Base-Backbone interact. energy: -2.777 local terms energy: -591.728234 where: bonds (distance) C4'-P energy: -108.325 bonds (distance) P-C4' energy: -101.154 flat angles C4'-P-C4' energy: -129.115 flat angles P-C4'-P energy: -93.019 tors. eta vs tors. theta energy: -160.115 Dist. restrs. and SS energy: 5.898 (S_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: 491 Temperature: 1.200000 Total energy: -1576.561214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.561214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.583199 (E_RNA) where: Base-Base interactions energy: -1029.289 where: short stacking energy: -426.681 Base-Backbone interact. energy: -2.795 local terms energy: -552.498929 where: bonds (distance) C4'-P energy: -107.059 bonds (distance) P-C4' energy: -134.705 flat angles C4'-P-C4' energy: -112.994 flat angles P-C4'-P energy: -90.312 tors. eta vs tors. theta energy: -107.429 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1484.921715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.921715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.831587 (E_RNA) where: Base-Base interactions energy: -979.141 where: short stacking energy: -424.732 Base-Backbone interact. energy: 14.542 local terms energy: -523.233047 where: bonds (distance) C4'-P energy: -110.110 bonds (distance) P-C4' energy: -110.704 flat angles C4'-P-C4' energy: -116.189 flat angles P-C4'-P energy: -82.791 tors. eta vs tors. theta energy: -103.439 Dist. restrs. and SS energy: 2.910 (S_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: 491 Temperature: 1.300000 Total energy: -1352.005299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.005299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.277548 (E_RNA) where: Base-Base interactions energy: -884.780 where: short stacking energy: -379.463 Base-Backbone interact. energy: 1.605 local terms energy: -483.102198 where: bonds (distance) C4'-P energy: -120.081 bonds (distance) P-C4' energy: -98.561 flat angles C4'-P-C4' energy: -124.412 flat angles P-C4'-P energy: -51.571 tors. eta vs tors. theta energy: -88.478 Dist. restrs. and SS energy: 14.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1307.320840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.320840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.190721 (E_RNA) where: Base-Base interactions energy: -850.855 where: short stacking energy: -349.107 Base-Backbone interact. energy: -0.675 local terms energy: -463.661548 where: bonds (distance) C4'-P energy: -108.966 bonds (distance) P-C4' energy: -108.710 flat angles C4'-P-C4' energy: -118.552 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 7.870 (S_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: 492 Temperature: 0.900000 Total energy: -2510.756551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.756551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.927089 (E_RNA) where: Base-Base interactions energy: -1744.175 where: short stacking energy: -721.997 Base-Backbone interact. energy: -3.507 local terms energy: -766.244417 where: bonds (distance) C4'-P energy: -134.453 bonds (distance) P-C4' energy: -129.014 flat angles C4'-P-C4' energy: -157.899 flat angles P-C4'-P energy: -110.806 tors. eta vs tors. theta energy: -234.072 Dist. restrs. and SS energy: 3.171 (S_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: 492 Temperature: 0.950000 Total energy: -2379.578482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.578482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.274006 (E_RNA) where: Base-Base interactions energy: -1660.939 where: short stacking energy: -654.329 Base-Backbone interact. energy: -2.326 local terms energy: -726.008406 where: bonds (distance) C4'-P energy: -133.971 bonds (distance) P-C4' energy: -132.649 flat angles C4'-P-C4' energy: -159.098 flat angles P-C4'-P energy: -105.972 tors. eta vs tors. theta energy: -194.319 Dist. restrs. and SS energy: 9.696 (S_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: 492 Temperature: 1.000000 Total energy: -2268.176591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.176591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.418964 (E_RNA) where: Base-Base interactions energy: -1533.162 where: short stacking energy: -670.333 Base-Backbone interact. energy: 3.768 local terms energy: -752.024506 where: bonds (distance) C4'-P energy: -133.334 bonds (distance) P-C4' energy: -138.314 flat angles C4'-P-C4' energy: -154.023 flat angles P-C4'-P energy: -113.867 tors. eta vs tors. theta energy: -212.486 Dist. restrs. and SS energy: 13.242 (S_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: 492 Temperature: 1.050000 Total energy: -2176.784376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.784376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.193410 (E_RNA) where: Base-Base interactions energy: -1464.033 where: short stacking energy: -623.163 Base-Backbone interact. energy: -1.009 local terms energy: -716.151630 where: bonds (distance) C4'-P energy: -134.042 bonds (distance) P-C4' energy: -134.356 flat angles C4'-P-C4' energy: -143.865 flat angles P-C4'-P energy: -109.371 tors. eta vs tors. theta energy: -194.517 Dist. restrs. and SS energy: 4.409 (S_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: 492 Temperature: 1.100000 Total energy: -2015.578107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.578107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.107005 (E_RNA) where: Base-Base interactions energy: -1330.288 where: short stacking energy: -573.488 Base-Backbone interact. energy: -0.597 local terms energy: -686.221632 where: bonds (distance) C4'-P energy: -146.100 bonds (distance) P-C4' energy: -138.090 flat angles C4'-P-C4' energy: -140.602 flat angles P-C4'-P energy: -83.545 tors. eta vs tors. theta energy: -177.885 Dist. restrs. and SS energy: 1.529 (S_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: 492 Temperature: 1.150000 Total energy: -1769.348417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.348417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.502795 (E_RNA) where: Base-Base interactions energy: -1179.058 where: short stacking energy: -524.047 Base-Backbone interact. energy: -1.346 local terms energy: -595.098989 where: bonds (distance) C4'-P energy: -113.030 bonds (distance) P-C4' energy: -115.593 flat angles C4'-P-C4' energy: -138.084 flat angles P-C4'-P energy: -92.863 tors. eta vs tors. theta energy: -135.530 Dist. restrs. and SS energy: 6.154 (S_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: 492 Temperature: 1.200000 Total energy: -1604.793313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.793313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.058058 (E_RNA) where: Base-Base interactions energy: -1047.939 where: short stacking energy: -453.836 Base-Backbone interact. energy: -0.305 local terms energy: -565.813748 where: bonds (distance) C4'-P energy: -113.814 bonds (distance) P-C4' energy: -109.741 flat angles C4'-P-C4' energy: -136.599 flat angles P-C4'-P energy: -82.962 tors. eta vs tors. theta energy: -122.699 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1497.579139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.579139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.391236 (E_RNA) where: Base-Base interactions energy: -966.995 where: short stacking energy: -407.400 Base-Backbone interact. energy: -0.504 local terms energy: -534.892826 where: bonds (distance) C4'-P energy: -112.075 bonds (distance) P-C4' energy: -126.916 flat angles C4'-P-C4' energy: -123.073 flat angles P-C4'-P energy: -78.888 tors. eta vs tors. theta energy: -93.942 Dist. restrs. and SS energy: 4.812 (S_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: 492 Temperature: 1.300000 Total energy: -1327.147505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.147505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.909372 (E_RNA) where: Base-Base interactions energy: -879.050 where: short stacking energy: -355.245 Base-Backbone interact. energy: -0.311 local terms energy: -464.548697 where: bonds (distance) C4'-P energy: -99.108 bonds (distance) P-C4' energy: -99.004 flat angles C4'-P-C4' energy: -128.166 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -71.590 Dist. restrs. and SS energy: 16.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1392.051372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.051372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.013159 (E_RNA) where: Base-Base interactions energy: -926.538 where: short stacking energy: -361.348 Base-Backbone interact. energy: -1.798 local terms energy: -466.677219 where: bonds (distance) C4'-P energy: -117.811 bonds (distance) P-C4' energy: -115.197 flat angles C4'-P-C4' energy: -94.622 flat angles P-C4'-P energy: -68.757 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: 2.962 (S_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: 493 Temperature: 0.900000 Total energy: -2478.388390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.388390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.105116 (E_RNA) where: Base-Base interactions energy: -1705.004 where: short stacking energy: -706.658 Base-Backbone interact. energy: -7.938 local terms energy: -768.163383 where: bonds (distance) C4'-P energy: -145.744 bonds (distance) P-C4' energy: -152.295 flat angles C4'-P-C4' energy: -154.689 flat angles P-C4'-P energy: -93.404 tors. eta vs tors. theta energy: -222.032 Dist. restrs. and SS energy: 2.717 (S_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: 493 Temperature: 0.950000 Total energy: -2375.222109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.222109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.216962 (E_RNA) where: Base-Base interactions energy: -1672.680 where: short stacking energy: -679.695 Base-Backbone interact. energy: -2.715 local terms energy: -708.821502 where: bonds (distance) C4'-P energy: -132.825 bonds (distance) P-C4' energy: -119.481 flat angles C4'-P-C4' energy: -158.375 flat angles P-C4'-P energy: -92.193 tors. eta vs tors. theta energy: -205.947 Dist. restrs. and SS energy: 8.995 (S_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: 493 Temperature: 1.000000 Total energy: -2276.153340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.153340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.442157 (E_RNA) where: Base-Base interactions energy: -1573.117 where: short stacking energy: -677.566 Base-Backbone interact. energy: 2.139 local terms energy: -717.463613 where: bonds (distance) C4'-P energy: -132.544 bonds (distance) P-C4' energy: -127.870 flat angles C4'-P-C4' energy: -155.615 flat angles P-C4'-P energy: -84.826 tors. eta vs tors. theta energy: -216.608 Dist. restrs. and SS energy: 12.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2125.762757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.762757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.783742 (E_RNA) where: Base-Base interactions energy: -1464.467 where: short stacking energy: -587.085 Base-Backbone interact. energy: -4.475 local terms energy: -660.841946 where: bonds (distance) C4'-P energy: -132.798 bonds (distance) P-C4' energy: -111.312 flat angles C4'-P-C4' energy: -145.250 flat angles P-C4'-P energy: -88.967 tors. eta vs tors. theta energy: -182.515 Dist. restrs. and SS energy: 4.021 (S_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: -2046.093649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.093649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.336085 (E_RNA) where: Base-Base interactions energy: -1370.908 where: short stacking energy: -601.096 Base-Backbone interact. energy: -3.250 local terms energy: -673.178322 where: bonds (distance) C4'-P energy: -110.151 bonds (distance) P-C4' energy: -128.074 flat angles C4'-P-C4' energy: -150.981 flat angles P-C4'-P energy: -88.181 tors. eta vs tors. theta energy: -195.791 Dist. restrs. and SS energy: 1.242 (S_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: 493 Temperature: 1.150000 Total energy: -1800.577218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.577218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.835658 (E_RNA) where: Base-Base interactions energy: -1192.731 where: short stacking energy: -489.807 Base-Backbone interact. energy: 1.079 local terms energy: -617.183147 where: bonds (distance) C4'-P energy: -126.299 bonds (distance) P-C4' energy: -121.576 flat angles C4'-P-C4' energy: -146.594 flat angles P-C4'-P energy: -81.746 tors. eta vs tors. theta energy: -140.967 Dist. restrs. and SS energy: 8.258 (S_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: 493 Temperature: 1.200000 Total energy: -1576.611122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.611122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.152200 (E_RNA) where: Base-Base interactions energy: -1025.345 where: short stacking energy: -450.692 Base-Backbone interact. energy: 1.149 local terms energy: -560.956268 where: bonds (distance) C4'-P energy: -122.640 bonds (distance) P-C4' energy: -131.396 flat angles C4'-P-C4' energy: -126.779 flat angles P-C4'-P energy: -67.811 tors. eta vs tors. theta energy: -112.331 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1513.013738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.013738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.208468 (E_RNA) where: Base-Base interactions energy: -1005.743 where: short stacking energy: -408.011 Base-Backbone interact. energy: 2.354 local terms energy: -518.819898 where: bonds (distance) C4'-P energy: -103.617 bonds (distance) P-C4' energy: -120.363 flat angles C4'-P-C4' energy: -130.654 flat angles P-C4'-P energy: -72.878 tors. eta vs tors. theta energy: -91.309 Dist. restrs. and SS energy: 9.195 (S_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: 493 Temperature: 1.300000 Total energy: -1388.411212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.272241 (E_RNA) where: Base-Base interactions energy: -886.415 where: short stacking energy: -369.569 Base-Backbone interact. energy: -3.028 local terms energy: -503.828976 where: bonds (distance) C4'-P energy: -102.028 bonds (distance) P-C4' energy: -123.032 flat angles C4'-P-C4' energy: -119.292 flat angles P-C4'-P energy: -73.523 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1361.987007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.987007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.340303 (E_RNA) where: Base-Base interactions energy: -892.956 where: short stacking energy: -382.772 Base-Backbone interact. energy: 6.358 local terms energy: -482.742676 where: bonds (distance) C4'-P energy: -99.506 bonds (distance) P-C4' energy: -108.409 flat angles C4'-P-C4' energy: -116.816 flat angles P-C4'-P energy: -74.475 tors. eta vs tors. theta energy: -83.537 Dist. restrs. and SS energy: 7.353 (S_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: 494 Temperature: 0.900000 Total energy: -2463.724055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.724055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.343030 (E_RNA) where: Base-Base interactions energy: -1695.377 where: short stacking energy: -714.108 Base-Backbone interact. energy: -7.968 local terms energy: -762.997706 where: bonds (distance) C4'-P energy: -148.070 bonds (distance) P-C4' energy: -139.815 flat angles C4'-P-C4' energy: -143.698 flat angles P-C4'-P energy: -106.776 tors. eta vs tors. theta energy: -224.638 Dist. restrs. and SS energy: 2.619 (S_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: 494 Temperature: 0.950000 Total energy: -2354.067338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.067338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.195734 (E_RNA) where: Base-Base interactions energy: -1624.139 where: short stacking energy: -684.751 Base-Backbone interact. energy: -5.120 local terms energy: -733.937262 where: bonds (distance) C4'-P energy: -131.443 bonds (distance) P-C4' energy: -142.856 flat angles C4'-P-C4' energy: -153.745 flat angles P-C4'-P energy: -107.864 tors. eta vs tors. theta energy: -198.030 Dist. restrs. and SS energy: 9.128 (S_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: 494 Temperature: 1.000000 Total energy: -2246.854967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.854967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.791037 (E_RNA) where: Base-Base interactions energy: -1522.494 where: short stacking energy: -673.911 Base-Backbone interact. energy: -3.708 local terms energy: -731.588307 where: bonds (distance) C4'-P energy: -119.511 bonds (distance) P-C4' energy: -135.628 flat angles C4'-P-C4' energy: -152.455 flat angles P-C4'-P energy: -112.571 tors. eta vs tors. theta energy: -211.422 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2153.449037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.449037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.664727 (E_RNA) where: Base-Base interactions energy: -1474.481 where: short stacking energy: -639.468 Base-Backbone interact. energy: -0.426 local terms energy: -683.758175 where: bonds (distance) C4'-P energy: -119.399 bonds (distance) P-C4' energy: -133.193 flat angles C4'-P-C4' energy: -138.898 flat angles P-C4'-P energy: -94.693 tors. eta vs tors. theta energy: -197.575 Dist. restrs. and SS energy: 5.216 (S_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: -1988.791137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.791137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.547525 (E_RNA) where: Base-Base interactions energy: -1311.664 where: short stacking energy: -585.079 Base-Backbone interact. energy: 2.546 local terms energy: -683.429592 where: bonds (distance) C4'-P energy: -112.028 bonds (distance) P-C4' energy: -142.847 flat angles C4'-P-C4' energy: -159.559 flat angles P-C4'-P energy: -95.459 tors. eta vs tors. theta energy: -173.537 Dist. restrs. and SS energy: 3.756 (S_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: 494 Temperature: 1.150000 Total energy: -1830.091666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.091666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.421175 (E_RNA) where: Base-Base interactions energy: -1206.613 where: short stacking energy: -512.905 Base-Backbone interact. energy: -0.452 local terms energy: -625.356683 where: bonds (distance) C4'-P energy: -100.373 bonds (distance) P-C4' energy: -135.004 flat angles C4'-P-C4' energy: -128.440 flat angles P-C4'-P energy: -109.129 tors. eta vs tors. theta energy: -152.411 Dist. restrs. and SS energy: 2.330 (S_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: 494 Temperature: 1.200000 Total energy: -1583.034902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.034902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.182186 (E_RNA) where: Base-Base interactions energy: -1012.616 where: short stacking energy: -437.404 Base-Backbone interact. energy: 0.658 local terms energy: -581.224673 where: bonds (distance) C4'-P energy: -132.353 bonds (distance) P-C4' energy: -120.940 flat angles C4'-P-C4' energy: -121.714 flat angles P-C4'-P energy: -88.754 tors. eta vs tors. theta energy: -117.463 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1464.168299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.168299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.369283 (E_RNA) where: Base-Base interactions energy: -962.448 where: short stacking energy: -390.850 Base-Backbone interact. energy: 0.542 local terms energy: -510.463231 where: bonds (distance) C4'-P energy: -91.227 bonds (distance) P-C4' energy: -122.818 flat angles C4'-P-C4' energy: -127.007 flat angles P-C4'-P energy: -64.467 tors. eta vs tors. theta energy: -104.945 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1360.789498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.789498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.053993 (E_RNA) where: Base-Base interactions energy: -862.797 where: short stacking energy: -376.517 Base-Backbone interact. energy: -4.665 local terms energy: -502.591427 where: bonds (distance) C4'-P energy: -119.805 bonds (distance) P-C4' energy: -124.495 flat angles C4'-P-C4' energy: -120.220 flat angles P-C4'-P energy: -62.912 tors. eta vs tors. theta energy: -75.160 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1339.328591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.328591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.891734 (E_RNA) where: Base-Base interactions energy: -854.230 where: short stacking energy: -327.858 Base-Backbone interact. energy: -1.891 local terms energy: -486.770956 where: bonds (distance) C4'-P energy: -103.364 bonds (distance) P-C4' energy: -109.731 flat angles C4'-P-C4' energy: -131.309 flat angles P-C4'-P energy: -69.947 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: 3.563 (S_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: 495 Temperature: 0.900000 Total energy: -2490.130518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.130518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.486531 (E_RNA) where: Base-Base interactions energy: -1721.917 where: short stacking energy: -744.596 Base-Backbone interact. energy: -5.255 local terms energy: -764.314876 where: bonds (distance) C4'-P energy: -129.228 bonds (distance) P-C4' energy: -141.223 flat angles C4'-P-C4' energy: -156.694 flat angles P-C4'-P energy: -110.636 tors. eta vs tors. theta energy: -226.535 Dist. restrs. and SS energy: 1.356 (S_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: 495 Temperature: 0.950000 Total energy: -2336.107336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.107336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.371952 (E_RNA) where: Base-Base interactions energy: -1613.673 where: short stacking energy: -660.640 Base-Backbone interact. energy: -4.710 local terms energy: -726.989124 where: bonds (distance) C4'-P energy: -132.711 bonds (distance) P-C4' energy: -129.940 flat angles C4'-P-C4' energy: -150.772 flat angles P-C4'-P energy: -102.794 tors. eta vs tors. theta energy: -210.771 Dist. restrs. and SS energy: 9.265 (S_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: 495 Temperature: 1.000000 Total energy: -2254.134432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.134432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.058221 (E_RNA) where: Base-Base interactions energy: -1529.121 where: short stacking energy: -672.006 Base-Backbone interact. energy: -2.021 local terms energy: -733.916010 where: bonds (distance) C4'-P energy: -124.437 bonds (distance) P-C4' energy: -139.908 flat angles C4'-P-C4' energy: -150.397 flat angles P-C4'-P energy: -113.943 tors. eta vs tors. theta energy: -205.230 Dist. restrs. and SS energy: 10.924 (S_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: 495 Temperature: 1.050000 Total energy: -2162.976339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.976339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.874070 (E_RNA) where: Base-Base interactions energy: -1498.523 where: short stacking energy: -632.504 Base-Backbone interact. energy: -3.400 local terms energy: -664.950546 where: bonds (distance) C4'-P energy: -103.808 bonds (distance) P-C4' energy: -135.049 flat angles C4'-P-C4' energy: -140.622 flat angles P-C4'-P energy: -94.253 tors. eta vs tors. theta energy: -191.219 Dist. restrs. and SS energy: 3.898 (S_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: 495 Temperature: 1.100000 Total energy: -2017.293302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.293302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.810531 (E_RNA) where: Base-Base interactions energy: -1354.243 where: short stacking energy: -577.427 Base-Backbone interact. energy: 2.040 local terms energy: -668.607673 where: bonds (distance) C4'-P energy: -124.492 bonds (distance) P-C4' energy: -121.420 flat angles C4'-P-C4' energy: -139.503 flat angles P-C4'-P energy: -109.055 tors. eta vs tors. theta energy: -174.138 Dist. restrs. and SS energy: 3.517 (S_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: 495 Temperature: 1.150000 Total energy: -1862.562735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.562735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.617319 (E_RNA) where: Base-Base interactions energy: -1250.769 where: short stacking energy: -542.128 Base-Backbone interact. energy: 1.735 local terms energy: -616.583176 where: bonds (distance) C4'-P energy: -104.012 bonds (distance) P-C4' energy: -133.450 flat angles C4'-P-C4' energy: -146.257 flat angles P-C4'-P energy: -79.349 tors. eta vs tors. theta energy: -153.514 Dist. restrs. and SS energy: 3.055 (S_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: 495 Temperature: 1.200000 Total energy: -1600.880433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.880433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.590592 (E_RNA) where: Base-Base interactions energy: -1069.372 where: short stacking energy: -446.525 Base-Backbone interact. energy: -2.003 local terms energy: -534.215643 where: bonds (distance) C4'-P energy: -96.666 bonds (distance) P-C4' energy: -117.331 flat angles C4'-P-C4' energy: -126.244 flat angles P-C4'-P energy: -67.313 tors. eta vs tors. theta energy: -126.661 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1460.487705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.487705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.802005 (E_RNA) where: Base-Base interactions energy: -910.233 where: short stacking energy: -368.134 Base-Backbone interact. energy: -2.211 local terms energy: -553.357936 where: bonds (distance) C4'-P energy: -129.603 bonds (distance) P-C4' energy: -118.233 flat angles C4'-P-C4' energy: -134.826 flat angles P-C4'-P energy: -71.895 tors. eta vs tors. theta energy: -98.801 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1369.362050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.362050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.972333 (E_RNA) where: Base-Base interactions energy: -903.445 where: short stacking energy: -345.813 Base-Backbone interact. energy: -1.602 local terms energy: -473.925246 where: bonds (distance) C4'-P energy: -113.360 bonds (distance) P-C4' energy: -126.602 flat angles C4'-P-C4' energy: -109.699 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1293.695288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.695288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.655977 (E_RNA) where: Base-Base interactions energy: -852.252 where: short stacking energy: -361.772 Base-Backbone interact. energy: 3.743 local terms energy: -461.146850 where: bonds (distance) C4'-P energy: -101.305 bonds (distance) P-C4' energy: -116.141 flat angles C4'-P-C4' energy: -114.308 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -98.617 Dist. restrs. and SS energy: 15.961 (S_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: 496 Temperature: 0.900000 Total energy: -2497.703181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.703181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.012629 (E_RNA) where: Base-Base interactions energy: -1710.261 where: short stacking energy: -712.018 Base-Backbone interact. energy: -7.138 local terms energy: -782.613387 where: bonds (distance) C4'-P energy: -135.561 bonds (distance) P-C4' energy: -142.884 flat angles C4'-P-C4' energy: -155.277 flat angles P-C4'-P energy: -117.873 tors. eta vs tors. theta energy: -231.018 Dist. restrs. and SS energy: 2.309 (S_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: -2337.153003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.153003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.347753 (E_RNA) where: Base-Base interactions energy: -1619.449 where: short stacking energy: -665.139 Base-Backbone interact. energy: -3.283 local terms energy: -723.615614 where: bonds (distance) C4'-P energy: -123.680 bonds (distance) P-C4' energy: -155.530 flat angles C4'-P-C4' energy: -153.955 flat angles P-C4'-P energy: -85.716 tors. eta vs tors. theta energy: -204.735 Dist. restrs. and SS energy: 9.195 (S_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: 496 Temperature: 1.000000 Total energy: -2224.412326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.412326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.969459 (E_RNA) where: Base-Base interactions energy: -1527.652 where: short stacking energy: -676.082 Base-Backbone interact. energy: -0.793 local terms energy: -708.524585 where: bonds (distance) C4'-P energy: -120.063 bonds (distance) P-C4' energy: -129.817 flat angles C4'-P-C4' energy: -141.711 flat angles P-C4'-P energy: -99.612 tors. eta vs tors. theta energy: -217.321 Dist. restrs. and SS energy: 12.557 (S_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: 496 Temperature: 1.050000 Total energy: -2172.690982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.690982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.538775 (E_RNA) where: Base-Base interactions energy: -1473.675 where: short stacking energy: -621.178 Base-Backbone interact. energy: -1.237 local terms energy: -701.626545 where: bonds (distance) C4'-P energy: -121.230 bonds (distance) P-C4' energy: -143.395 flat angles C4'-P-C4' energy: -153.993 flat angles P-C4'-P energy: -96.599 tors. eta vs tors. theta energy: -186.410 Dist. restrs. and SS energy: 3.848 (S_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: 496 Temperature: 1.100000 Total energy: -2007.116679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.116679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.986468 (E_RNA) where: Base-Base interactions energy: -1329.222 where: short stacking energy: -557.558 Base-Backbone interact. energy: -2.982 local terms energy: -678.782437 where: bonds (distance) C4'-P energy: -135.716 bonds (distance) P-C4' energy: -146.577 flat angles C4'-P-C4' energy: -142.350 flat angles P-C4'-P energy: -92.077 tors. eta vs tors. theta energy: -162.062 Dist. restrs. and SS energy: 3.870 (S_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: 496 Temperature: 1.150000 Total energy: -1851.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.055409 (E_RNA) where: Base-Base interactions energy: -1262.517 where: short stacking energy: -564.574 Base-Backbone interact. energy: 2.483 local terms energy: -597.021498 where: bonds (distance) C4'-P energy: -125.308 bonds (distance) P-C4' energy: -116.637 flat angles C4'-P-C4' energy: -123.063 flat angles P-C4'-P energy: -71.542 tors. eta vs tors. theta energy: -160.471 Dist. restrs. and SS energy: 5.882 (S_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: 496 Temperature: 1.200000 Total energy: -1566.356371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.356371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.054106 (E_RNA) where: Base-Base interactions energy: -1015.685 where: short stacking energy: -433.846 Base-Backbone interact. energy: -2.087 local terms energy: -558.282182 where: bonds (distance) C4'-P energy: -125.000 bonds (distance) P-C4' energy: -125.947 flat angles C4'-P-C4' energy: -129.613 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -120.190 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1521.767541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.767541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.098855 (E_RNA) where: Base-Base interactions energy: -998.495 where: short stacking energy: -434.620 Base-Backbone interact. energy: 1.945 local terms energy: -532.548300 where: bonds (distance) C4'-P energy: -102.398 bonds (distance) P-C4' energy: -140.615 flat angles C4'-P-C4' energy: -117.359 flat angles P-C4'-P energy: -65.511 tors. eta vs tors. theta energy: -106.666 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1357.885486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.885486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.851542 (E_RNA) where: Base-Base interactions energy: -908.958 where: short stacking energy: -369.894 Base-Backbone interact. energy: -2.191 local terms energy: -451.702603 where: bonds (distance) C4'-P energy: -107.701 bonds (distance) P-C4' energy: -110.954 flat angles C4'-P-C4' energy: -103.651 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1310.442464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.442464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.201759 (E_RNA) where: Base-Base interactions energy: -888.417 where: short stacking energy: -365.138 Base-Backbone interact. energy: 0.488 local terms energy: -432.273300 where: bonds (distance) C4'-P energy: -104.646 bonds (distance) P-C4' energy: -101.767 flat angles C4'-P-C4' energy: -104.557 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 9.759 (S_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: 497 Temperature: 0.900000 Total energy: -2510.819904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.819904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.285774 (E_RNA) where: Base-Base interactions energy: -1739.380 where: short stacking energy: -704.066 Base-Backbone interact. energy: -9.640 local terms energy: -765.266622 where: bonds (distance) C4'-P energy: -131.501 bonds (distance) P-C4' energy: -133.855 flat angles C4'-P-C4' energy: -163.501 flat angles P-C4'-P energy: -109.762 tors. eta vs tors. theta energy: -226.648 Dist. restrs. and SS energy: 3.466 (S_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: 497 Temperature: 0.950000 Total energy: -2330.957976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.957976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.957631 (E_RNA) where: Base-Base interactions energy: -1618.559 where: short stacking energy: -666.877 Base-Backbone interact. energy: 4.461 local terms energy: -726.859205 where: bonds (distance) C4'-P energy: -138.214 bonds (distance) P-C4' energy: -133.658 flat angles C4'-P-C4' energy: -153.014 flat angles P-C4'-P energy: -105.552 tors. eta vs tors. theta energy: -196.422 Dist. restrs. and SS energy: 10.000 (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: 497 Temperature: 1.000000 Total energy: -2242.070172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.070172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.777820 (E_RNA) where: Base-Base interactions energy: -1504.694 where: short stacking energy: -632.679 Base-Backbone interact. energy: -1.729 local terms energy: -747.355036 where: bonds (distance) C4'-P energy: -138.380 bonds (distance) P-C4' energy: -153.474 flat angles C4'-P-C4' energy: -155.068 flat angles P-C4'-P energy: -103.281 tors. eta vs tors. theta energy: -197.153 Dist. restrs. and SS energy: 11.708 (S_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: 497 Temperature: 1.050000 Total energy: -2129.111781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.111781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.198339 (E_RNA) where: Base-Base interactions energy: -1456.212 where: short stacking energy: -587.680 Base-Backbone interact. energy: -3.694 local terms energy: -675.292023 where: bonds (distance) C4'-P energy: -123.410 bonds (distance) P-C4' energy: -135.020 flat angles C4'-P-C4' energy: -162.111 flat angles P-C4'-P energy: -82.764 tors. eta vs tors. theta energy: -171.987 Dist. restrs. and SS energy: 6.087 (S_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: 497 Temperature: 1.100000 Total energy: -2000.563965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.563965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.725473 (E_RNA) where: Base-Base interactions energy: -1349.462 where: short stacking energy: -569.588 Base-Backbone interact. energy: -4.011 local terms energy: -652.251724 where: bonds (distance) C4'-P energy: -114.858 bonds (distance) P-C4' energy: -139.237 flat angles C4'-P-C4' energy: -140.292 flat angles P-C4'-P energy: -93.106 tors. eta vs tors. theta energy: -164.758 Dist. restrs. and SS energy: 5.162 (S_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: 497 Temperature: 1.150000 Total energy: -1856.654700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.654700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.187580 (E_RNA) where: Base-Base interactions energy: -1242.596 where: short stacking energy: -523.643 Base-Backbone interact. energy: -2.227 local terms energy: -615.364787 where: bonds (distance) C4'-P energy: -131.132 bonds (distance) P-C4' energy: -111.411 flat angles C4'-P-C4' energy: -130.164 flat angles P-C4'-P energy: -96.850 tors. eta vs tors. theta energy: -145.808 Dist. restrs. and SS energy: 3.533 (S_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: 497 Temperature: 1.200000 Total energy: -1524.487287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.487287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.536405 (E_RNA) where: Base-Base interactions energy: -962.112 where: short stacking energy: -412.467 Base-Backbone interact. energy: -0.087 local terms energy: -573.337741 where: bonds (distance) C4'-P energy: -132.562 bonds (distance) P-C4' energy: -127.790 flat angles C4'-P-C4' energy: -120.189 flat angles P-C4'-P energy: -81.579 tors. eta vs tors. theta energy: -111.218 Dist. restrs. and SS energy: 11.049 (S_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: 497 Temperature: 1.250000 Total energy: -1473.588900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.588900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.041836 (E_RNA) where: Base-Base interactions energy: -965.977 where: short stacking energy: -421.708 Base-Backbone interact. energy: -1.177 local terms energy: -510.887405 where: bonds (distance) C4'-P energy: -124.957 bonds (distance) P-C4' energy: -110.890 flat angles C4'-P-C4' energy: -105.023 flat angles P-C4'-P energy: -64.284 tors. eta vs tors. theta energy: -105.733 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1394.299950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.299950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.300000 (E_RNA) where: Base-Base interactions energy: -927.864 where: short stacking energy: -395.928 Base-Backbone interact. energy: -0.516 local terms energy: -474.920410 where: bonds (distance) C4'-P energy: -116.306 bonds (distance) P-C4' energy: -107.483 flat angles C4'-P-C4' energy: -104.835 flat angles P-C4'-P energy: -68.537 tors. eta vs tors. theta energy: -77.760 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: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1208.388712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.388712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.527237 (E_RNA) where: Base-Base interactions energy: -784.646 where: short stacking energy: -330.456 Base-Backbone interact. energy: 4.472 local terms energy: -439.352937 where: bonds (distance) C4'-P energy: -123.632 bonds (distance) P-C4' energy: -90.980 flat angles C4'-P-C4' energy: -96.434 flat angles P-C4'-P energy: -64.973 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 11.139 (S_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: 498 Temperature: 0.900000 Total energy: -2511.290796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.290796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.735313 (E_RNA) where: Base-Base interactions energy: -1748.285 where: short stacking energy: -739.494 Base-Backbone interact. energy: -6.727 local terms energy: -757.723122 where: bonds (distance) C4'-P energy: -138.610 bonds (distance) P-C4' energy: -138.994 flat angles C4'-P-C4' energy: -154.084 flat angles P-C4'-P energy: -97.705 tors. eta vs tors. theta energy: -228.330 Dist. restrs. and SS energy: 1.445 (S_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: 498 Temperature: 0.950000 Total energy: -2383.623235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.623235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.170462 (E_RNA) where: Base-Base interactions energy: -1665.185 where: short stacking energy: -669.625 Base-Backbone interact. energy: -2.854 local terms energy: -726.131430 where: bonds (distance) C4'-P energy: -144.405 bonds (distance) P-C4' energy: -124.884 flat angles C4'-P-C4' energy: -150.684 flat angles P-C4'-P energy: -95.555 tors. eta vs tors. theta energy: -210.604 Dist. restrs. and SS energy: 10.547 (S_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: 498 Temperature: 1.000000 Total energy: -2252.598865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.598865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.302612 (E_RNA) where: Base-Base interactions energy: -1538.116 where: short stacking energy: -663.578 Base-Backbone interact. energy: -3.620 local terms energy: -722.567229 where: bonds (distance) C4'-P energy: -124.557 bonds (distance) P-C4' energy: -135.864 flat angles C4'-P-C4' energy: -161.412 flat angles P-C4'-P energy: -84.630 tors. eta vs tors. theta energy: -216.104 Dist. restrs. and SS energy: 11.704 (S_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: 498 Temperature: 1.050000 Total energy: -2174.111996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.111996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.429927 (E_RNA) where: Base-Base interactions energy: -1470.511 where: short stacking energy: -650.095 Base-Backbone interact. energy: -3.589 local terms energy: -704.330042 where: bonds (distance) C4'-P energy: -125.329 bonds (distance) P-C4' energy: -132.357 flat angles C4'-P-C4' energy: -147.150 flat angles P-C4'-P energy: -103.443 tors. eta vs tors. theta energy: -196.051 Dist. restrs. and SS energy: 4.318 (S_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: 498 Temperature: 1.100000 Total energy: -1972.325186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.325186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.655129 (E_RNA) where: Base-Base interactions energy: -1369.531 where: short stacking energy: -568.396 Base-Backbone interact. energy: 0.886 local terms energy: -607.009848 where: bonds (distance) C4'-P energy: -121.396 bonds (distance) P-C4' energy: -107.361 flat angles C4'-P-C4' energy: -135.359 flat angles P-C4'-P energy: -86.193 tors. eta vs tors. theta energy: -156.701 Dist. restrs. and SS energy: 3.330 (S_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: 498 Temperature: 1.150000 Total energy: -1858.021833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.021833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.963415 (E_RNA) where: Base-Base interactions energy: -1234.984 where: short stacking energy: -530.613 Base-Backbone interact. energy: 1.685 local terms energy: -629.664997 where: bonds (distance) C4'-P energy: -119.447 bonds (distance) P-C4' energy: -130.812 flat angles C4'-P-C4' energy: -138.349 flat angles P-C4'-P energy: -85.353 tors. eta vs tors. theta energy: -155.704 Dist. restrs. and SS energy: 4.942 (S_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: 498 Temperature: 1.200000 Total energy: -1538.443541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.443541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.637827 (E_RNA) where: Base-Base interactions energy: -998.144 where: short stacking energy: -444.689 Base-Backbone interact. energy: -0.418 local terms energy: -545.076006 where: bonds (distance) C4'-P energy: -107.530 bonds (distance) P-C4' energy: -120.027 flat angles C4'-P-C4' energy: -125.294 flat angles P-C4'-P energy: -80.838 tors. eta vs tors. theta energy: -111.387 Dist. restrs. and SS energy: 5.194 (S_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: 498 Temperature: 1.250000 Total energy: -1469.499617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.499617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.321099 (E_RNA) where: Base-Base interactions energy: -949.777 where: short stacking energy: -419.335 Base-Backbone interact. energy: -2.443 local terms energy: -526.100513 where: bonds (distance) C4'-P energy: -114.311 bonds (distance) P-C4' energy: -108.096 flat angles C4'-P-C4' energy: -123.589 flat angles P-C4'-P energy: -65.966 tors. eta vs tors. theta energy: -114.139 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1414.991673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.991673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.484120 (E_RNA) where: Base-Base interactions energy: -955.205 where: short stacking energy: -381.889 Base-Backbone interact. energy: -2.824 local terms energy: -467.454559 where: bonds (distance) C4'-P energy: -103.648 bonds (distance) P-C4' energy: -114.355 flat angles C4'-P-C4' energy: -114.872 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -79.485 Dist. restrs. and SS energy: 10.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1264.617418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.617418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.396662 (E_RNA) where: Base-Base interactions energy: -826.317 where: short stacking energy: -356.523 Base-Backbone interact. energy: -2.673 local terms energy: -455.406148 where: bonds (distance) C4'-P energy: -109.891 bonds (distance) P-C4' energy: -93.781 flat angles C4'-P-C4' energy: -103.509 flat angles P-C4'-P energy: -71.889 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: 19.779 (S_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: 499 Temperature: 0.900000 Total energy: -2502.288196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.288196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.223414 (E_RNA) where: Base-Base interactions energy: -1742.013 where: short stacking energy: -726.224 Base-Backbone interact. energy: -5.967 local terms energy: -757.243549 where: bonds (distance) C4'-P energy: -141.870 bonds (distance) P-C4' energy: -140.408 flat angles C4'-P-C4' energy: -153.612 flat angles P-C4'-P energy: -100.695 tors. eta vs tors. theta energy: -220.658 Dist. restrs. and SS energy: 2.935 (S_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: 499 Temperature: 0.950000 Total energy: -2379.019746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.019746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.111616 (E_RNA) where: Base-Base interactions energy: -1655.196 where: short stacking energy: -642.867 Base-Backbone interact. energy: -2.246 local terms energy: -731.669437 where: bonds (distance) C4'-P energy: -129.116 bonds (distance) P-C4' energy: -143.747 flat angles C4'-P-C4' energy: -162.439 flat angles P-C4'-P energy: -101.630 tors. eta vs tors. theta energy: -194.738 Dist. restrs. and SS energy: 10.092 (S_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: 499 Temperature: 1.000000 Total energy: -2234.522872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.522872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.974956 (E_RNA) where: Base-Base interactions energy: -1527.017 where: short stacking energy: -677.858 Base-Backbone interact. energy: -1.188 local terms energy: -717.770054 where: bonds (distance) C4'-P energy: -121.077 bonds (distance) P-C4' energy: -121.121 flat angles C4'-P-C4' energy: -156.013 flat angles P-C4'-P energy: -109.751 tors. eta vs tors. theta energy: -209.808 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2142.606490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.606490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.266486 (E_RNA) where: Base-Base interactions energy: -1474.926 where: short stacking energy: -623.110 Base-Backbone interact. energy: -1.173 local terms energy: -671.167427 where: bonds (distance) C4'-P energy: -122.521 bonds (distance) P-C4' energy: -122.788 flat angles C4'-P-C4' energy: -147.256 flat angles P-C4'-P energy: -98.325 tors. eta vs tors. theta energy: -180.278 Dist. restrs. and SS energy: 4.660 (S_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: 499 Temperature: 1.100000 Total energy: -1978.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.137696 (E_RNA) where: Base-Base interactions energy: -1304.055 where: short stacking energy: -546.501 Base-Backbone interact. energy: -2.046 local terms energy: -677.036096 where: bonds (distance) C4'-P energy: -136.800 bonds (distance) P-C4' energy: -121.394 flat angles C4'-P-C4' energy: -144.649 flat angles P-C4'-P energy: -94.086 tors. eta vs tors. theta energy: -180.106 Dist. restrs. and SS energy: 4.431 (S_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: 499 Temperature: 1.150000 Total energy: -1903.850866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.850866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.041237 (E_RNA) where: Base-Base interactions energy: -1290.709 where: short stacking energy: -540.088 Base-Backbone interact. energy: -1.741 local terms energy: -615.590646 where: bonds (distance) C4'-P energy: -120.956 bonds (distance) P-C4' energy: -118.235 flat angles C4'-P-C4' energy: -132.460 flat angles P-C4'-P energy: -84.979 tors. eta vs tors. theta energy: -158.960 Dist. restrs. and SS energy: 4.190 (S_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: 499 Temperature: 1.200000 Total energy: -1606.369427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.369427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.052099 (E_RNA) where: Base-Base interactions energy: -1063.962 where: short stacking energy: -460.803 Base-Backbone interact. energy: 8.594 local terms energy: -554.684577 where: bonds (distance) C4'-P energy: -116.842 bonds (distance) P-C4' energy: -122.218 flat angles C4'-P-C4' energy: -130.088 flat angles P-C4'-P energy: -62.207 tors. eta vs tors. theta energy: -123.330 Dist. restrs. and SS energy: 3.683 (S_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: 499 Temperature: 1.250000 Total energy: -1510.439920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.439920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.521351 (E_RNA) where: Base-Base interactions energy: -989.280 where: short stacking energy: -434.716 Base-Backbone interact. energy: 1.424 local terms energy: -534.665038 where: bonds (distance) C4'-P energy: -114.103 bonds (distance) P-C4' energy: -119.507 flat angles C4'-P-C4' energy: -122.119 flat angles P-C4'-P energy: -81.950 tors. eta vs tors. theta energy: -96.986 Dist. restrs. and SS energy: 12.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1395.522844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.522844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.499123 (E_RNA) where: Base-Base interactions energy: -924.296 where: short stacking energy: -405.197 Base-Backbone interact. energy: 2.287 local terms energy: -481.489735 where: bonds (distance) C4'-P energy: -106.209 bonds (distance) P-C4' energy: -108.663 flat angles C4'-P-C4' energy: -107.771 flat angles P-C4'-P energy: -60.309 tors. eta vs tors. theta energy: -98.537 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1256.730234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.730234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.257171 (E_RNA) where: Base-Base interactions energy: -839.494 where: short stacking energy: -332.525 Base-Backbone interact. energy: 2.973 local terms energy: -426.736440 where: bonds (distance) C4'-P energy: -84.125 bonds (distance) P-C4' energy: -118.246 flat angles C4'-P-C4' energy: -125.291 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 6.527 (S_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: 500 Temperature: 0.900000 Total energy: -2515.166403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.166403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.431628 (E_RNA) where: Base-Base interactions energy: -1743.110 where: short stacking energy: -725.490 Base-Backbone interact. energy: -6.577 local terms energy: -767.744010 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -129.228 flat angles C4'-P-C4' energy: -164.953 flat angles P-C4'-P energy: -115.182 tors. eta vs tors. theta energy: -219.058 Dist. restrs. and SS energy: 2.265 (S_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: 500 Temperature: 0.950000 Total energy: -2354.462131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.462131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.865687 (E_RNA) where: Base-Base interactions energy: -1618.797 where: short stacking energy: -651.467 Base-Backbone interact. energy: -5.450 local terms energy: -740.619172 where: bonds (distance) C4'-P energy: -138.723 bonds (distance) P-C4' energy: -149.642 flat angles C4'-P-C4' energy: -158.248 flat angles P-C4'-P energy: -94.306 tors. eta vs tors. theta energy: -199.700 Dist. restrs. and SS energy: 10.404 (S_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: 500 Temperature: 1.000000 Total energy: -2251.561306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.561306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.435027 (E_RNA) where: Base-Base interactions energy: -1547.350 where: short stacking energy: -679.305 Base-Backbone interact. energy: -2.597 local terms energy: -714.487994 where: bonds (distance) C4'-P energy: -109.088 bonds (distance) P-C4' energy: -141.411 flat angles C4'-P-C4' energy: -162.951 flat angles P-C4'-P energy: -97.117 tors. eta vs tors. theta energy: -203.921 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2149.592721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.592721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.103610 (E_RNA) where: Base-Base interactions energy: -1447.072 where: short stacking energy: -615.173 Base-Backbone interact. energy: -2.463 local terms energy: -703.568948 where: bonds (distance) C4'-P energy: -129.733 bonds (distance) P-C4' energy: -127.261 flat angles C4'-P-C4' energy: -139.667 flat angles P-C4'-P energy: -98.977 tors. eta vs tors. theta energy: -207.931 Dist. restrs. and SS energy: 3.511 (S_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: 500 Temperature: 1.100000 Total energy: -1990.687799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.687799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.414903 (E_RNA) where: Base-Base interactions energy: -1312.717 where: short stacking energy: -567.164 Base-Backbone interact. energy: -0.307 local terms energy: -682.390071 where: bonds (distance) C4'-P energy: -121.963 bonds (distance) P-C4' energy: -131.627 flat angles C4'-P-C4' energy: -145.844 flat angles P-C4'-P energy: -106.119 tors. eta vs tors. theta energy: -176.837 Dist. restrs. and SS energy: 4.727 (S_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: 500 Temperature: 1.150000 Total energy: -1892.259977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.259977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.539013 (E_RNA) where: Base-Base interactions energy: -1272.178 where: short stacking energy: -553.482 Base-Backbone interact. energy: -2.649 local terms energy: -623.712773 where: bonds (distance) C4'-P energy: -129.998 bonds (distance) P-C4' energy: -109.517 flat angles C4'-P-C4' energy: -130.844 flat angles P-C4'-P energy: -99.061 tors. eta vs tors. theta energy: -154.292 Dist. restrs. and SS energy: 6.279 (S_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: 500 Temperature: 1.200000 Total energy: -1644.867185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.867185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.388630 (E_RNA) where: Base-Base interactions energy: -1108.910 where: short stacking energy: -461.301 Base-Backbone interact. energy: -1.029 local terms energy: -536.449228 where: bonds (distance) C4'-P energy: -104.420 bonds (distance) P-C4' energy: -124.171 flat angles C4'-P-C4' energy: -126.676 flat angles P-C4'-P energy: -67.862 tors. eta vs tors. theta energy: -113.320 Dist. restrs. and SS energy: 1.521 (S_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: 500 Temperature: 1.250000 Total energy: -1457.982784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.982784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.361789 (E_RNA) where: Base-Base interactions energy: -946.902 where: short stacking energy: -434.541 Base-Backbone interact. energy: -1.389 local terms energy: -521.071131 where: bonds (distance) C4'-P energy: -103.536 bonds (distance) P-C4' energy: -128.216 flat angles C4'-P-C4' energy: -99.001 flat angles P-C4'-P energy: -83.101 tors. eta vs tors. theta energy: -107.217 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1409.858727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.858727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.713105 (E_RNA) where: Base-Base interactions energy: -892.753 where: short stacking energy: -382.638 Base-Backbone interact. energy: -3.230 local terms energy: -519.729715 where: bonds (distance) C4'-P energy: -120.510 bonds (distance) P-C4' energy: -108.181 flat angles C4'-P-C4' energy: -108.866 flat angles P-C4'-P energy: -84.196 tors. eta vs tors. theta energy: -97.976 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1249.190021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.190021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.883129 (E_RNA) where: Base-Base interactions energy: -824.032 where: short stacking energy: -350.506 Base-Backbone interact. energy: 3.758 local terms energy: -438.609617 where: bonds (distance) C4'-P energy: -104.543 bonds (distance) P-C4' energy: -111.558 flat angles C4'-P-C4' energy: -115.478 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 9.693 (S_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: 501 Temperature: 0.900000 Total energy: -2486.766731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.766731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.660201 (E_RNA) where: Base-Base interactions energy: -1679.924 where: short stacking energy: -720.709 Base-Backbone interact. energy: -9.043 local terms energy: -802.692821 where: bonds (distance) C4'-P energy: -142.443 bonds (distance) P-C4' energy: -153.818 flat angles C4'-P-C4' energy: -159.837 flat angles P-C4'-P energy: -111.465 tors. eta vs tors. theta energy: -235.131 Dist. restrs. and SS energy: 4.893 (S_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: 501 Temperature: 0.950000 Total energy: -2283.927481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.927481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.035023 (E_RNA) where: Base-Base interactions energy: -1576.159 where: short stacking energy: -688.237 Base-Backbone interact. energy: -4.754 local terms energy: -715.122059 where: bonds (distance) C4'-P energy: -135.923 bonds (distance) P-C4' energy: -130.509 flat angles C4'-P-C4' energy: -151.214 flat angles P-C4'-P energy: -96.203 tors. eta vs tors. theta energy: -201.273 Dist. restrs. and SS energy: 12.108 (S_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: 501 Temperature: 1.000000 Total energy: -2305.482007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.482007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.171070 (E_RNA) where: Base-Base interactions energy: -1602.899 where: short stacking energy: -637.239 Base-Backbone interact. energy: -3.007 local terms energy: -708.265084 where: bonds (distance) C4'-P energy: -131.455 bonds (distance) P-C4' energy: -135.188 flat angles C4'-P-C4' energy: -140.774 flat angles P-C4'-P energy: -107.750 tors. eta vs tors. theta energy: -193.097 Dist. restrs. and SS energy: 8.689 (S_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: 501 Temperature: 1.050000 Total energy: -2173.261246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.261246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.091830 (E_RNA) where: Base-Base interactions energy: -1460.822 where: short stacking energy: -643.462 Base-Backbone interact. energy: 2.409 local terms energy: -721.678856 where: bonds (distance) C4'-P energy: -131.130 bonds (distance) P-C4' energy: -133.581 flat angles C4'-P-C4' energy: -154.060 flat angles P-C4'-P energy: -102.571 tors. eta vs tors. theta energy: -200.336 Dist. restrs. and SS energy: 6.831 (S_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: 501 Temperature: 1.100000 Total energy: -1943.896758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.896758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.332934 (E_RNA) where: Base-Base interactions energy: -1307.901 where: short stacking energy: -569.957 Base-Backbone interact. energy: -1.343 local terms energy: -639.089432 where: bonds (distance) C4'-P energy: -125.685 bonds (distance) P-C4' energy: -121.485 flat angles C4'-P-C4' energy: -138.528 flat angles P-C4'-P energy: -96.018 tors. eta vs tors. theta energy: -157.373 Dist. restrs. and SS energy: 4.436 (S_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: 501 Temperature: 1.150000 Total energy: -1899.387567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.387567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.467485 (E_RNA) where: Base-Base interactions energy: -1266.812 where: short stacking energy: -555.967 Base-Backbone interact. energy: 0.356 local terms energy: -639.011022 where: bonds (distance) C4'-P energy: -127.571 bonds (distance) P-C4' energy: -109.785 flat angles C4'-P-C4' energy: -145.731 flat angles P-C4'-P energy: -83.769 tors. eta vs tors. theta energy: -172.156 Dist. restrs. and SS energy: 6.080 (S_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: 501 Temperature: 1.200000 Total energy: -1614.045136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.045136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.859204 (E_RNA) where: Base-Base interactions energy: -1047.456 where: short stacking energy: -466.366 Base-Backbone interact. energy: -2.076 local terms energy: -568.326988 where: bonds (distance) C4'-P energy: -129.022 bonds (distance) P-C4' energy: -123.397 flat angles C4'-P-C4' energy: -118.512 flat angles P-C4'-P energy: -84.021 tors. eta vs tors. theta energy: -113.375 Dist. restrs. and SS energy: 3.814 (S_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: 501 Temperature: 1.250000 Total energy: -1395.007158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.007158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.751145 (E_RNA) where: Base-Base interactions energy: -875.621 where: short stacking energy: -380.307 Base-Backbone interact. energy: 3.840 local terms energy: -535.969831 where: bonds (distance) C4'-P energy: -108.694 bonds (distance) P-C4' energy: -128.159 flat angles C4'-P-C4' energy: -131.353 flat angles P-C4'-P energy: -73.633 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: 12.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1416.661787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.661787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.294551 (E_RNA) where: Base-Base interactions energy: -964.830 where: short stacking energy: -403.506 Base-Backbone interact. energy: -1.831 local terms energy: -455.633913 where: bonds (distance) C4'-P energy: -102.333 bonds (distance) P-C4' energy: -95.522 flat angles C4'-P-C4' energy: -115.206 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -94.864 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1243.749457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.749457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.075814 (E_RNA) where: Base-Base interactions energy: -784.856 where: short stacking energy: -334.995 Base-Backbone interact. energy: 4.000 local terms energy: -481.219560 where: bonds (distance) C4'-P energy: -110.083 bonds (distance) P-C4' energy: -112.845 flat angles C4'-P-C4' energy: -118.109 flat angles P-C4'-P energy: -64.361 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: 18.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 107011340 moves confirmed later: 114307974 all moves confirmed: 221319314 percent of confirmed moves: 27.664914 current total energy: -2358.232900 recalc. total energy: -2358.232900 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 136140209 moves confirmed later: 151968483 all moves confirmed: 288108692 percent of confirmed moves: 36.013587 current total energy: -2130.776645 recalc. total energy: -2130.776645 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 99098948 moves confirmed later: 104835936 all moves confirmed: 203934884 percent of confirmed moves: 25.491861 current total energy: -2073.933208 recalc. total energy: -2073.933208 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 160607431 moves confirmed later: 183512981 all moves confirmed: 344120412 percent of confirmed moves: 43.015051 current total energy: -2041.479337 recalc. total energy: -2041.479337 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 162065219 moves confirmed later: 184976554 all moves confirmed: 347041773 percent of confirmed moves: 43.380222 current total energy: -1809.441914 recalc. total energy: -1809.441914 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 172103841 moves confirmed later: 197760196 all moves confirmed: 369864037 percent of confirmed moves: 46.233005 current total energy: -1751.962969 recalc. total energy: -1751.962969 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 159868837 moves confirmed later: 181972090 all moves confirmed: 341840927 percent of confirmed moves: 42.730116 current total energy: -1417.763526 recalc. total energy: -1417.763526 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 176015459 moves confirmed later: 202084723 all moves confirmed: 378100182 percent of confirmed moves: 47.262523 current total energy: -1079.555458 recalc. total energy: -1079.555458 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 136686571 moves confirmed later: 152186120 all moves confirmed: 288872691 percent of confirmed moves: 36.109086 current total energy: -1220.464051 recalc. total energy: -1220.464051 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 155798537 moves confirmed later: 176732884 all moves confirmed: 332531421 percent of confirmed moves: 41.566428 current total energy: -1117.657978 recalc. total energy: -1117.657978 out arg RESULTS//1/NC_045512.2_3UTR2967-a21cc422_01 Time of doing 8000000 iterations: 53386.655 seconds